#************************************************************************* 
# check.def contains the tests, error thresholds and warning messages
#    issued by the program PLATON when run in the 'VALIDATION' mode
#
#           This file is read when PLATON is called with the '-u' switch
#                    (e.g. 'platon -u sk1500.cif')
#
# - Test output will be in the order as defined implicitly below
#
# - Tests are identified with three-digit numbers
#   _0xx - general
#   _1xx - cell/symmetry
#   _2xx - adp-related
#   _3xx - intra geometry
#   _4xx - inter geometry
#   _5xx - coordination geometry
#   _6xx - void tests
#   _7xx - varia
#
# - All tests are defined as two line stanzas
#   The first line gives the test-number and thresholds (A4, 3A5)
#      E.g. _klm crit_1 crit_2 crit_3
#   The second line defines the message (A55).
#      E.g. 'Structure contains solvent accessible Voids of $F A**3'
#
#   $I defines where (optionally) an 'integer' threshold/value will be placed 
#   $F defines where (optionally) a 'real' threshold/value will be placed 
#   $A defines where an atom label is inserted (first)
#   $B defines where an atom label is inserted (second)
#   $X defines where bond,angle,torsion (calculated)is inserted
#   $Y defines where bond,angle,torsion (reported)is inserted
#
# Tests (value > crit) are done from right to left (ie crit_3 crit_2 crit_1)
#
# NOTE: The list below is incomplete. Criteria somewhat arbitrary as yet
#*************************************************************************** 
# >>> Definition of Notification Levels (3A8)
_000
ALERT C ALERT B ALERT A 
#---------------------------------------------------------------------------
# >>> Listing header on file *.chk (Pseudo Request)
_001
# PLATON/CHECK-(------) versus check.def version of 18/01/01
#---------------------------------------------------------------------------
# >>> Report Cell Data (Pseudo Request)
_002
# CELL
#---------------------------------------------------------------------------
# >>> Report SpaceGroup  (Pseudo Request)
_003
# SpaceGroup
#---------------------------------------------------------------------------
# >>> Report Moiety Formula (Pseudo Request)
_004
# MoietyFormula
#---------------------------------------------------------------------------
# >>> Report Sum Formula (Pseudo Request)
_005
# SumFormula
#---------------------------------------------------------------------------
# >>> Report MW
_006
# MW
#---------------------------------------------------------------------------
# >>> Report Density
_007
# Dx
#---------------------------------------------------------------------------
# >>> Report Z (Pseudo Request)
_008
# Z
#---------------------------------------------------------------------------
#1>>> Report Mu (Pseudo Request)
_009
# Mu   
#---------------------------------------------------------------------------
#1>>> Report Transmission (Pseudo Request)
_010
# T
#---------------------------------------------------------------------------
#1 >>> Report Estimated Transmission (Pseudo Request)
_011
# T
#---------------------------------------------------------------------------
#1>>> Report Hmax,Kmax,Lmax, Theta(max), N(obs), (Pseudo Request)
_012
# THM
#---------------------------------------------------------------------------
#1>>> Report Hmax,Kmax,Lmax, N(calc), Ratio (Pseudo Request)
_013
# THM
#---------------------------------------------------------------------------
# >>> Report Refinement results
_014 
# R   
#---------------------------------------------------------------------------
#1>>> Check R(int)
_020 0.10 0.12 0.15
Large R(int) ................................. $F
#---------------------------------------------------------------------------
# >>> Check Expected number of Reflections (Max = 1 Centro, 2 - non-centro)
_021 0.01 0.05 1.00
Ratio Unique / Expected Reflections too High . $F
#---------------------------------------------------------------------------
# >>> Check Expected number of Reflections
_022 0.05 0.10 0.15
Ratio Unique / Expected Reflections too Low .. $F
#---------------------------------------------------------------------------
# >>> Check Theta-Max
_023 .010 .025 0.05
Resolution (too) Low [sin(th)/Lambda < 0.6]... $F Deg    
#---------------------------------------------------------------------------
# >>> Check for required Friedel pair averaging Z<=Si
_024    0    2    2
Merging of Friedel Data preferred for Z<=Si ..          !
#---------------------------------------------------------------------------
# >>> Check for Hmin..Lmax 
_025 .000 .000 0.00
Hmin..Lmax data incomplete or missing ........          ?    
#---------------------------------------------------------------------------
# >>> Check for weak data 
_026   50   60   70
Ratio Observed / Unique Reflections too Low .. $I Perc.
#---------------------------------------------------------------------------
# >>> Check _diffrn_reflns_theta_full
_027 .050 .100 0.20
-diffrn-reflns-theta-full too low ............ $F Deg    
#---------------------------------------------------------------------------
# >>> Check _diffrn_measured_fraction_theta_max 
_028 .010 .025 0.05
-diffrn-measured-fraction-theta-max  low ..... $F        
#---------------------------------------------------------------------------
# >>> Check _diffrn_measured_fraction_theta_full 
_029  .05  .10 .15 
-diffrn-measured-fraction-theta-full low ..... $F        
#---------------------------------------------------------------------------
# >>> Check need for Extinction Correction Parameter
_030  0.3  0.4  1.0 
Refined Extinction parameter within range .... $F Sigma
#---------------------------------------------------------------------------
# >>> Check su Flack Parameter
_032  0.2 10.0 10.0
Std Uncertainty in Flack parameter too high .. $F 
#---------------------------------------------------------------------------
# >>> Check Flack Parameter value 
_033  0.3 10.0 10.0
Flack Parameter value deviates from zero ..... $F
#---------------------------------------------------------------------------
# >>> Test for H-atoms [0,1]
_040  0.0 99.0 99.0
No H-atoms in this Carbon containing compound           ?
#---------------------------------------------------------------------------
# >>> Test SumFormula
_041  0.0 99.0 99.0
Calculated and Reported SumFormula    Differ .          ?
#---------------------------------------------------------------------------
# >>> Test MoietyFormula
_042  0.0 99.0 99.0
Calculated and Reported MoietyFormula Differ .          ?
#---------------------------------------------------------------------------
#1>>> Test for MolWeight
_043 0.03  0.1  1.0
Check Reported Molecular Weight .............. $F
#---------------------------------------------------------------------------
#1>>> Check Reported with calculated density
_044 .001  0.1  0.1 
Calculated and Reported Dx Differ ............          ?
#---------------------------------------------------------------------------
#1>>> Check Reported and Calculated Z
_045  0.0  1.0  1.0
Calculated and Reported Z differ .............          ?
#---------------------------------------------------------------------------
#1>>> Check Reported Density with calculated density from Z*MW
_046 .001  0.1  0.1 
Reported Z, MW and D(calc) are inconsistent .. $F
#---------------------------------------------------------------------------
#1>>> Test SumFormula Given
_047  0.0  0.0  0.0
SumFormula not Given .........................          ?
#---------------------------------------------------------------------------
#1>>> Test MoietyFormula Given
_048  0.0 99.0 99.0
MoietyFormula not Given ......................          ? 
#---------------------------------------------------------------------------
# >>> Test for mu given [0,1]
_050  0.0  0.0  0.0
absorption coefficient mu missing ............          ?
#---------------------------------------------------------------------------
# >>> Test for difference mu(cif) with mu(calc) [%]
_051    1    5   10 
Mu(calc) and Mu(CIF) ratio differs from 1.0 by $F Perc.  
#---------------------------------------------------------------------------
# >>> Test for specification absorption correction method [0,1]
_052  0.0  0.0  0.0
(proper) absorption correction method missing           ?
#---------------------------------------------------------------------------
# >>> Test for specification xtal_dimension_min [0,1]
_053  0.0  0.0  0.0
Minimum crystal dimension missing ............          ?
#---------------------------------------------------------------------------
# >>> Test for specification xtal_dimension_mid [0,1]
_054  0.0  0.0  0.0
Medium  crystal dimension missing ............          ?
#---------------------------------------------------------------------------
# >>> Test for specification xtal_dimension_max [0,1]
_055  0.0  0.0  0.0
Maximum crystal dimension missing ............          ?
#---------------------------------------------------------------------------
# >>> Test for specification xtal_radius [0,1]
_056  0.0  0.0  0.0
Crystal radius missing .......................          ?
#---------------------------------------------------------------------------
# >>> Test for correction for absorption needed
_057  1.1  1.2  1.3
Correction for absorption required   RT(exp) = $F
#---------------------------------------------------------------------------
# >>> Test for specification Tmax [0,1]
_058  0.5  0.5  0.5
Maximum transmission factor missing ..........          ?
#---------------------------------------------------------------------------
# >>> Test for specification Tmin [0,1]
_059  0.5  0.5  0.5
Minimum transmission factor missing ..........          ?
#---------------------------------------------------------------------------
# >>> RR Test
_060 1.10 1.50 2.00
Ratio Tmax/Tmin (Exp-to-Rep) (too) large ..... $F
#---------------------------------------------------------------------------
# >>> RR' Test
_061 0.10 0.25 0.50
Tmax/Tmin Range Test RR' too large ........... $F
#---------------------------------------------------------------------------
# >>> Rescale Tmin & Tmax
_062    0    2    2
Rescale T(min) & T(max) by ................... $F
#---------------------------------------------------------------------------
# >>> Test for Crystal Size
_063  0.5  1.0  1.0 
Crystal Probably too Large for Beam Size ..... $F mm
#---------------------------------------------------------------------------
# >>> Test for T(max) .GE. T(min)
_064
Reported T(min) is greater than Reported T(max)         ?
#---------------------------------------------------------------------------
# >>> Test for applicability of (semi-)empirical abs.corr. [0,1]
_065  3.0  3.0  3.0
Crystal requires numerical correction mu*tmid= $F
#---------------------------------------------------------------------------
# >>> Test for duplicate labels
_070  0.5 10.0 10.0
Duplicate or Troublesome Atomic Label on input       $A
#---------------------------------------------------------------------------
# >>> Test for uninterpretable labels
_071    0    0    0
Uninterpretable Atom Label on Input  (Deleted)       $A
#---------------------------------------------------------------------------
# >>> Test maximum shift/error
_080 0.05 0.10 0.20
Maximum shift/error .......................... $F
#---------------------------------------------------------------------------
# >>> Test for  maximum shift/error given
_081 0.00 0.00 0.00
No Maximum shift/error given .................          ?
#---------------------------------------------------------------------------
# >>> Test for reasonable R1
_082 0.07 0.08 0.10
High R1 value ................................ $F 
#---------------------------------------------------------------------------
# >>> Test for reasonable R2
_084 0.15 0.20 0.25
High R2 value ................................ $F
#---------------------------------------------------------------------------
# >>> Test for reasonable S  (Too Low)
_086  0.2  0.4  0.6
Unsatisfactory S value (Too Low or not given)  $F
#---------------------------------------------------------------------------
# >>> Test for reasonable S (Too High) 
_087  1.2  2.5  6.0
Unsatisfactory S value (Too High) ............ $F
#---------------------------------------------------------------------------
# >>> Test for reasonable Data / parameter ratio  (centro)
_088   10   10   10
Poor Data / Parameter ratio .................. $F
#---------------------------------------------------------------------------
# >>> Test for reasonable Data / parameter ratio  (non-centro)
_089 10.0 12.5 20.0
Poor Data / Parameter ratio .................. $F
#---------------------------------------------------------------------------
# >>> Test for 'No-wavelength given' 
_091    0    0    0
No Wavelength found in CIF....................          ?
#---------------------------------------------------------------------------
# >>> Test for residual density maximum given [0,1]
_092    0   10   10
Wavelength given is not Cu,Mo or Ag Ka ....... $F Ang.        
#---------------------------------------------------------------------------
# >>> Test for residual density maximum given [0,1]
_095    0    0    0
No residual density extrema given ............          ?
#---------------------------------------------------------------------------
# >>> Test for residual density maximum given [0,1]
_096    0    0    0
No residual density extrema given.............          ?
#---------------------------------------------------------------------------
# >>> Test maximum residual density 
_097  1.0  1.5  2.5
Maximum (positive) residual density .......... $F e/A**3
#---------------------------------------------------------------------------
# >>> Test for minimum residual density
_098  1.0  1.5  2.5
Minimum (negative) residual density .......... $F e/A**3
#---------------------------------------------------------------------------
# >>> Test for minimum residual density less zero [0, 1]
_099  0.0  0.0  0.0
Minimum (negative) residual density .GE. 0 !!. $F e/A**3
#===========================================================================
# >>> Test for additional translational symmetry [0, 1] 
_110  0.5  999  999
ADDSYM detects potential lattice centering or halving   ?
#---------------------------------------------------------------------------
# >>> Test for additional centre of symmetry [0, 100] 
_111   50  999  999
ADDSYM detects (pseudo) centre of symmetry ... $I Perc Fit
#---------------------------------------------------------------------------
# >>> Test for additional symmetry [0, 1] 
_112  0.5  999  999
ADDSYM detects additional (pseudo)symmetry ...          ?
#===========================================================================
# >>> Report New spacegroup suggested by ADDSYM    
_113   50   99  999
ADDSYM suggests Pseudo/New Spacegroup ........       $A
#===========================================================================
# >>> Test for consistent _symmetry_space_group_name_H-M and Symm Opp
_120    0   10   10
Reported SPGR $A inconsistent with explicit ... $B
#===========================================================================
# >>> Test for valid _symmetry_space_group_name_H-M
_121    0   10   10
Invalid _symmetry_space_group_name_H-M ........ $A
#===========================================================================
# >>> Test for ? _symmetry_space_group_name_H-M
_122    0    0    0
No _symmetry_space_group_name_H-M given ............    ?
#===========================================================================
# >>> Test for Interpretable SpaceGroup Symmetry
_123    0    0    0
Uninterpretable or inconsistent SpaceGroup Info         ?
#===========================================================================
# >>> Test for _symmetry_equiv_pos_as_xyz present 
_124    0    0    0
Uninterpretable or absent _symmetry_equiv_pos_as_xyz   
#===========================================================================
# >>> Test for Cubic: a = b = c
_130    0    0    0
Cubic : a, b & c dimensions differ                      ?
#===========================================================================
# >>> Test for Cubic: alpha = beta = gamma = 90
_131    0    0    0
Cubic : alpha, beta and gamma should be 90 deg exact
#===========================================================================
# >>> Test for Trigonal/Hexagonal : a = b
_132    0    0    0
Trigonal/Hexagonal a and b differ                       ?
#===========================================================================
# >>> Test for Trigonal/Hexagonal : alpha = beta = 90 
_133    0    0    0
Trigonal/Hexagonal alpha and beta should be 90 deg exact
#===========================================================================
# >>> Test for Trigonal/Hexagonal : gamma = 120  
_134    0    0    0
Trigonal/Hexagonal gamma should be 120 deg exact
#===========================================================================
# >>> Test for Tetragonal: a = b
_135    0    0    0
Tetragonal: a and b should be equal
#===========================================================================
# >>> Test for Tetragonal: alpha = beta = gamma = 90
_136    0    0    0
Tetragonal: alpha, beta & gamma should be 90 deg exact
#===========================================================================
# >>> Test for Orthorhombic: alpha = beta = gamma = 90
_137    0    0    0
Orthorhombic: alpha, beta & gamma should be 90 deg exact
#===========================================================================
# >>> Test for Monoclinic more than 1 angle off 90 degrees 
_138    0    0    0
Monoclinic: More than one angle unequal 90.0 deg exact
#===========================================================================
# >>> Test for Rhombohedral a = b = c                      
_139    0    0    0
Rhombohedral: a, b & c are not all equal exactly            
#===========================================================================
# >>> Test for Rhombohedral alpha = beta = gamma 
_140    0    0    0
Rhombohedral: alpha, beta & gamma are not all equal
#===========================================================================
#1>>> su on a - axis small or missing
_141    0   10   10
su on a - Axis Small or Missing (x 100000) ... $I Ang.
#===========================================================================
#1>>> su on b - axis small or missing
_142    0   10   10
su on b - Axis Small or Missing (x 100000) ... $I Ang.
#===========================================================================
#1>>> su on c - axis small or missing
_143    0   10   10
su on c - Axis Small or Missing (x 100000) ... $I Ang.
#===========================================================================
#1>>> su on alpha small or missing
_144    0   10   10
su on alpha    Small or Missing  (x 10000) ... $I Deg.
#===========================================================================
#1>>> su on beta  small or missing
_145    0   10   10
su on beta     Small or Missing  (x 10000) ... $I Deg.
#===========================================================================
#1>>> su on gamma small or missing
_146    0   10   10
su on gamma    Small or Missing  (x 10000) ... $I Deg.
#===========================================================================
# >>> su on symmetry restricted cell angle
_147    0   10   10
su on Symmetry Restricted Cell angle(s) ......          ? 
#===========================================================================
#1>>> Check Volume
_150  .50  1.0 10.0 
Volume as Calculated Differs from that Given = $F Ang-3
#===========================================================================
# >>> Check for esd on Volume
_151    0   10   10
No su (esd) Given on Volume ..................          ?
#===========================================================================
# >>> Check for reduced cell aP 
_155    0   10   10
The Triclinic Unitcell is NOT Reduced ........          ?
#===========================================================================
# >>> Missing x-coordinate su
_161    0   10   10
Missing or Zero su (esd) on x-coordinate for .       $A
#===========================================================================
# >>> Missing y-coordinate su
_162    0   10   10
Missing or Zero su (esd) on y-coordinate for .       $A
#===========================================================================
# >>> Missing z-coordinate su
_163    0   10   10
Missing or Zero su (esd) on z-coordinate for .       $A
#===========================================================================
# >>> Check for Refined C-H H-Atoms
_164    0   10   10
Nr. of Refined C-H H-Atoms in Heavy-At Struct. $I
#===========================================================================
# >>> Check for R-flagged Non-H Atoms
_165    0   10   10
Nr. of Status R Flagged Non-Hydrogen Atoms ... $I
#===========================================================================
# >>> Test for isotropic non-H atoms in main residue(s)
_201    0    0   10
# Isotropic non-H Atoms in Main Residue(s)   = $I 
#---------------------------------------------------------------------------
# >>> Test for isotropic non-H atoms in anion ? or solvent ? 
_202    0   50   50 
# Isotropic non-H Atoms in Anion/Solvent     = $I
#---------------------------------------------------------------------------
# >>> Test for NPD ADP's  (1.0) in main residue(s)
_211    0    0  0.5
ADP of atom $A is non-positive-definite .          ?
#---------------------------------------------------------------------------
# >>> Test for NPD ADP's in anion? & solvent ? [0, 1]
_212    0  0.5   99
ADP of atom $A is non-pos-definite (anion/solvent) 
#---------------------------------------------------------------------------
# >>> Test ratio adp max/min in main residue(s)
_213  3.0  4.0  5.0
Atom $A has ADP max/min Ratio ........... $F 
#---------------------------------------------------------------------------
# >>> Test ratio adp max/min in anion ? or solvent ?
_214  4.0  5.0  6.0 
Atom $A (Anion/Solvent) ADP max/min Ratio $F
#---------------------------------------------------------------------------
# >>> Test Ueq(max)/Ueq(Min) range for non-H atoms
_220  2.5  3.5  4.5
Large Non-Solvent   $AUeq(max)/Ueq(min) . $F range  
#---------------------------------------------------------------------------
# >>> Test Ueq(max)/Ueq(Min) range for non-H atoms
_221  3.0  4.0  5.0
Large Solvent/Anion $AUeq(max)/Ueq(min) . $F range  
#---------------------------------------------------------------------------
# >>> Test Ueq(max)/Ueq(Min) range for H atoms
_222  3.0  4.0  5.0
Large Non-Solvent    H     Ueq(max)/Ueq(min) . $F range  
#---------------------------------------------------------------------------
# >>> Test Ueq(max)/Ueq(Min) range for H atoms
_223  3.0  4.0  5.0
Large Solvent/Anion  H     Ueq(max)/Ueq(min) . $F range  
#---------------------------------------------------------------------------
# >>> Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244
_230  5.0  7.0  9.0
Hirshfeld test diff for    $A-   $B= $F esd(su) 
#---------------------------------------------------------------------------
# >>> Hirshfeld Rigid-Bond Test (Acta Cryst (1976),A32,239-244
_231  7.0  9.0 11.0
Hirshfeld test (solvent)   $A-   $B= $F esd(su) 
#---------------------------------------------------------------------------
# >>> Hirshfeld Rigid-Bond Test (Metal-X) (Acta Cryst (1976),A32,239-244
_232  5.0 10.0 15.0
Hirshfeld test diff (Me-X) $A-   $B= $F esd(su) 
#---------------------------------------------------------------------------
# >>> Hirshfeld Rigid-Bond Test (Metal-X) (Acta Cryst (1976),A32,239-244
_233 10.0 15.0 20.0
Hirshfeld (Me-X solvent)   $A-   $B= $F esd(su) 
#---------------------------------------------------------------------------
# >>> Test for unusually high U(eq) as compared with bonded neighbours 
_241 0.01 0.03 0.05
(Unusual) High U(eq) as Compared to Neighbours      $A
#---------------------------------------------------------------------------
# >>> Test for unusually low  U(eq) as compared with bonded neighbours 
_242 0.01 0.03 0.05
(Unusual) Low  U(eq) as Compared to Neighbours      $A                      
#===========================================================================
# >>> Test for main residue(s) disorder %
_301    0   25   50 
Main Residue Disorder ........................ $F Perc. 
#---------------------------------------------------------------------------
# >>> Test for (anion/solvent) disorder %
_302    0  100  100
Anion/Solvent Disorder ....................... $F Perc. 
#---------------------------------------------------------------------------
# >>> Test for isolated Hydrogen Atoms
_305    0    0    0
Isolated Hydrogen Atom (Outside Bond Range ??)      $A 
#---------------------------------------------------------------------------
# >>> Test for isolated Oxygen   Atoms
_306    0    0    0
Isolated Oxygen Atom (H-atoms missing ?) .....      $A 
#---------------------------------------------------------------------------
# >>> Test for isolated Metal   Atoms
_307    0    0    0
Isolated Metal Atom (Unusual !) ..............      $A 
#---------------------------------------------------------------------------
# >>> Test for single bonded Metal Atoms
_308    0    0    0
Single Bonded Metal Atom (Unusual !) .........      $A 
#---------------------------------------------------------------------------
# >>> Test for single bonded Oxygen Atoms
_309    0   99   99
Single Bonded Oxygen (C-O .GT. 1.3 Ang) ......      $A 
#---------------------------------------------------------------------------
# >>> Test for 'too close' (symmetry related) full weight atoms
_310    0    0    0
$A Deleted (Close to $B)      Dist = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for isolated Disordered Oxygen   Atoms
_311    0   10   10
Isolated Disordered Oxygen Atom (No H's ?) ...      $A 
#---------------------------------------------------------------------------
# >>> Hybridisation Problem on C in main residue(s)
_320    0   99   99  
Check Hybridisation of $A in main residue          ?
#---------------------------------------------------------------------------
# >>> Hybridisation Problem on C in solvent/ion
_321    0   99   99  
Check Hybridisation of $A in solvent/ion           ?
#---------------------------------------------------------------------------
# >>> Check Bond Precision for C-C in Light Atom Structures (Z(max) < 20)
_340    4   10   50
Low Bond Precision on C-C bonds (x 1000) Ang.. $I
#---------------------------------------------------------------------------
# >>> Check Bond Precision for C-C in Structures (19 < Z(max) < 40)
_341    6   15   75
Low Bond Precision on C-C bonds (x 1000) Ang.. $I
#---------------------------------------------------------------------------
# >>> Check Bond Precision for C-C in Structures (Z(max) > 39)
_342    8   20  100
Low Bond Precision on C-C bonds (x 1000) Ang.. $I
#---------------------------------------------------------------------------
# >>> Test for short C - H (Angstrom Difference) XRAY: 0.96
_350 0.11  0.2  0.3
Short C-H Bond (0.96A)    $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for long  C - H (Angstrom Difference) XRAY: 0.96
_351 0.14  0.2  0.3
Long  C-H Bond (0.96A)    $A -  $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for short N - H (Angstrom Difference) XRAY: 0.87
_352  0.1  0.2  0.3
Short N-H Bond (0.87A)    $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for long  N - H (Angstrom Difference) XRAY: 0.87
_353 0.13  0.2  0.3
Long  N-H Bond (0.87A)    $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for short O - H (Angstrom Difference) XRAY: 0.82
_354  0.1  0.2  0.3
Short O-H Bond (0.82A)    $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for long  O - H (Angstrom Difference) XRAY: 0.82
_355 0.18 0.25  0.3
Long  O-H Bond (0.82A)    $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for short C4 - C4 (Angstrom Difference) XRAY: 1.54 
_360  0.1  0.2  0.3
Short  C(sp3)-C(sp3) Bond $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for long  C4 - C4 (Angstrom Difference) XRAY: 1.54 
_361 0.1  0.2  0.3
Long   C(sp3)-C(sp3) Bond $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for short C4 - C3 (Angstrom Difference) XRAY: 1.52 
_362  0.1  0.2  0.3
Short  C(sp3)-C(sp2) Bond $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for long  C4 - C3 (Angstrom Difference) XRAY: 1.52 
_363 0.1  0.2  0.3
Long   C(sp3)-C(sp2) Bond $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for short C4 - C2 (Angstrom Difference) XRAY: 1.46 
_364  0.1  0.2  0.3
Short  C(sp3)-C(sp)  Bond $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for long  C4 - C2 (Angstrom Difference) XRAY: 1.46 
_365 0.1  0.2  0.3
Long   C(sp3)-C(sp)  Bond $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for short C? - C? (Angstrom Difference) XRAY: 1.50 
_366  0.1  0.2  0.3
Short? C(sp?)-C(sp?) Bond $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for long  C? - C? (Angstrom Difference) XRAY: 1.50 
_367 0.1  0.2  0.3
Long?  C(sp?)-C(sp?) Bond $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for short C3 - C3 (Angstrom Difference) XRAY: 1.34 
_368  0.1  0.2  0.3
Short  C(sp2)-C(sp2) Bond $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for long  C3 - C3 (Angstrom Difference) XRAY: 1.34 
_369 0.18 0.22 0.3
Long   C(sp2)-C(sp2) Bond $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for short C3 - C2 (Angstrom Difference) XRAY: 1.31 
_370  0.1  0.2  0.3
Short  C(sp2)-C(sp1) Bond $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for long  C3 - C2 (Angstrom Difference) XRAY: 1.31 
_371 0.1  0.2  0.3
Long   C(sp2)-C(sp1) Bond $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for short C2 - C2 (Angstrom Difference) XRAY: 1.25
_372  0.1  0.2  0.3
Short  C(sp)-C(sp)   Bond $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for long  C2 - C2 (Angstrom Difference) XRAY: 1.25 
_373 0.1  0.2  0.3
Long   C(sp)-C(sp)   Bond $A -  $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for unrefined Methyl Moiety  
_380  0.0 10.0 10.0
Likely Unrefined X(sp2)-Methyl Moiety ........       $A 
#---------------------------------------------------------------------------
# >>> Test Methyl Moiety X-C-H Bond Angle 
_390  6.5  9.5 14.5
Deviating Methyl $A X-C-H Bond Angle .... $F Deg.
#---------------------------------------------------------------------------
# >>> Test Methyl Moiety H-C-H Bond Angle 
_391  7.5  9.5 14.5
Deviating Methyl $A H-C-H Bond Angle .... $F Deg. 
#===========================================================================
# >>> Test for short non-bonding intra H..H contacts
_410  0.4  0.5  0.6
Short Intra H...H Contact:$A .. $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for short non-bonding inter H..H contacts 
_411    0  0.3  0.5
Short Inter H...H Contact:$A .. $B = $F Ang. 
#===========================================================================
# >>> Test for short non-bonding intra H..H contacts (involving XH3)
_412  0.5  0.6  0.7
Short Intra XH3 .. XHn  : $A .. $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for short non-bonding inter H..H contacts (involving XH3)
_413  0.0  0.3  0.5
Short Inter XH3 .. XHn  : $A .. $B = $F Ang. 
#===========================================================================
# >>> Test for short non-bonding intra D-H..H-X contacts
_414  0.4  0.5  0.6
Short Intra D-H..H-X      $A .. $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for short non-bonding inter D-H..H-X contacts 
_415  0.1  0.3  0.5
Short Inter D-H..H-X      $A .. $B = $F Ang. 
#===========================================================================
# >>> Test for short non-bonding intra D-H..H-D contacts
_416  0.4  0.5  2.5
Short Intra D-H..H-D      $A .. $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for short non-bonding inter D-H..H-D contacts 
_417    0  0.3  2.5
Short Inter D-H..H-D      $A .. $B = $F Ang. 
#---------------------------------------------------------------------------
# >>> Test for D-H without acceptor
_420    0  1.5   99
D-H Without Acceptor      $A -  $B            ?       
#---------------------------------------------------------------------------
# >>> Test for short non-bonding inter D...A contacts 
_430    0 0.19 0.50
Short Inter D...A Contact:$A .. $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for short non-bonding inter HL...A contacts 
_431  0.2 0.30 0.50
Short Inter HL..A Contact:$A .. $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for short non-bonding inter X...Y contacts 
_432  0.2 0.30 0.50
Short Inter X...Y Contact:$A .. $B = $F Ang.
#---------------------------------------------------------------------------
# >>> Test for short non-bonding minor..minor inter X...Y contacts 
_433  0.5 0.85 1.00
Short Inter X...Y Contact:$A .. $B = $F Ang.
#===========================================================================
# >>> Test for solvent accessible voids
_601   30  100  200
Structure Contains Solvent Accessible VOIDS of $F A**3 
#===========================================================================
# >>> Test for TOO LARGE solvent accessible voids
_602    0   10   10 
VERY LARGE Solvent Accessible VOID(S) in Structure      !
#===========================================================================
# >>> Test for consistency of Bonds and Coordinates in CIF
_701  1.0  2.0  3.0
Bond    Calc$X, Rep$Y, Dev.$F Sigma 
#---------------------------------------------------------------------------
# >>> Test for consistency of Angles and Coordinates in CIF
_702  1.0  2.0  3.0
Angle   Calc$X, Rep$Y, Dev.$F Sigma 
#---------------------------------------------------------------------------
# >>> Test for consistency of Torsions and Coordinates in CIF
_703  1.0  2.0  3.0
Torsion Calc$X, Rep$Y, Dev.$F Sigma 
#---------------------------------------------------------------------------
# >>> Test for consistency of Contact Distances and Coordinates in CIF
_704  1.0  2.0  3.0
Contact Calc$X, Rep$Y, Dev.$F Sigma 
#---------------------------------------------------------------------------
# >>> Test for consistency of H-Bond D-H distances and Coordinates in CIF
_705  1.0  2.0  3.0
D-H     Calc$X, Rep$Y, Dev.$F Sigma 
#---------------------------------------------------------------------------
# >>> Test for consistency of H-Bond H..A Distances and Coordinates in CIF
_706  1.0  2.0  3.0
H...A   Calc$X, Rep$Y, Dev.$F Sigma 
#---------------------------------------------------------------------------
# >>> Test for consistency of H-Bond D..A Distances and Coordinates in CIF
_707  1.0  2.0  3.0
D...A   Calc$X, Rep$Y, Dev.$F Sigma 
#---------------------------------------------------------------------------
# >>> Test for consistency of H-Bond D-H..A Angles and Coordinates in CIF
_708  1.0  2.0  3.0
D-H..A  Calc$X, Rep$Y, Dev.$F Sigma 
#---------------------------------------------------------------------------
# >>> Test for Linear Torsions in CIF
_710    0    2    2
Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #  $A 
#===========================================================================
# >>> Test for label problems for Bonds in CIF
_711    0   99   99
BOND    Unknown or Inconsistent Label ........       $A 
#---------------------------------------------------------------------------
# >>> Test for label problem for Angles in CIF
_712    0   99   99
ANGLE   Unknown or Inconsistent Label ........       $A 
#---------------------------------------------------------------------------
# >>> Test for label problem for Torsions in CIF
_713    0   99   99
TORSION Unknown or Inconsistent Label ........       $A 
#---------------------------------------------------------------------------
# >>> Test for label problem for Contact Distances in CIF
_714    0   99   99
CONTACT Unknown or Inconsistent Label ........       $A 
#---------------------------------------------------------------------------
# >>> Test for label problem for H-Bond D-H distances in CIF
_715    0   99   99
D-H     Unknown or Inconsistent Label ........       $A
#---------------------------------------------------------------------------
# >>> Test for label problem for H-Bond H..A Distances in CIF
_716    0   99   99
H...A   Unknown or Inconsistent Label ........       $A 
#---------------------------------------------------------------------------
# >>> Test for label problem for  H-Bond D..A Distances in CIF
_717    0   99   99
D...A   Unknown or Inconsistent Label ........       $A 
#---------------------------------------------------------------------------
# >>> Test for label problem for H-Bond D-H..A Angles in CIF
_718    0   99   99
D-H..A  Unknown or Inconsistent label ........       $A
#===========================================================================
# >>> Test for consistency of Bonds and Coordinates in CIF
_721  1.0  2.0  3.0
Bond    Calc$X, Rep$Y, Dev.$F Ang.  
#---------------------------------------------------------------------------
# >>> Test for consistency of Angles and Coordinates in CIF
_722  1.0  2.0  3.0
Angle   Calc$X, Rep$Y, Dev.$F Degree
#---------------------------------------------------------------------------
# >>> Test for consistency of Torsions and Coordinates in CIF
_723  1.0  2.0  3.0
Torsion Calc$X, Rep$Y, Dev.$F Sigma 
#---------------------------------------------------------------------------
# >>> Test for consistency of Contact Distances and Coordinates in CIF
_724  1.0  2.0  3.0
Contact Calc$X, Rep$Y, Dev.$F Ang.  
#---------------------------------------------------------------------------
# >>> Test for consistency of H-Bond D-H distances and Coordinates in CIF
_725  1.0  2.0  3.0
D-H     Calc$X, Rep$Y, Dev.$F Ang.  
#---------------------------------------------------------------------------
# >>> Test for consistency of H-Bond H..A Distances and Coordinates in CIF
_726  1.0  2.0  3.0
H...A   Calc$X, Rep$Y, Dev.$F Ang. 
#---------------------------------------------------------------------------
# >>> Test for consistency of H-Bond D..A Distances and Coordinates in CIF
_727  1.0  2.0  3.0
D...A   Calc$X, Rep$Y, Dev.$F Ang.  
#---------------------------------------------------------------------------
# >>> Test for consistency of H-Bond D-H..A Angles and Coordinates in CIF
_728  1.0  2.0  3.0
D-H..A  Calc$X, Rep$Y, Dev.$F Degree
#---------------------------------------------------------------------------
# >>> Test for consistency of Bond su's and Coordinate su's in CIF
_731  2.0  4.0  8.0
Bond    Calc$X, Rep$Y .... $F s.u-Ratio 
#---------------------------------------------------------------------------
# >>> Test for consistency of Angles and Coordinates in CIF s.u.'s
_732  2.0  4.0  8.0
Angle   Calc$X, Rep$Y .... $F s.u-Ratio 
#---------------------------------------------------------------------------
# >>> Test for consistency of Torsions and Coordinates in CIF  s.u's
_733  2.0  4.0  8.0
Torsion Calc$X, Rep$Y .... $F s.u-Ratio 
#---------------------------------------------------------------------------
# >>> Test for consistency of Contact Distance s.u. and Coordinate s.u. in CIF
_734  2.0  4.0  8.0
Contact Calc$X, Rep$Y .... $F s.u-Ratio 
#---------------------------------------------------------------------------
# >>> Test for consistency of H-Bond D-H distance s.u. and Coordinate s.u in CIF
_735  2.0  4.0  8.0
D-H     Calc$X, Rep$Y .... $F s.u-Ratio 
#---------------------------------------------------------------------------
# >>> Test for consistency of H-Bond H..A Distance s.u. and Coordinates in CIF
_736  2.0  4.0  8.0
H...A   Calc$X, Rep$Y .... $F s.u-Ratio 
#---------------------------------------------------------------------------
# >>> Test for consistency of H-Bond D..A Distance s.u. and Coordinates in CIF
_737  2.0  4.0  8.0
D...A   Calc$X, Rep$Y .... $F s.u-Ratio 
#---------------------------------------------------------------------------
# >>> Test for consistency of H-Bond D-H..A Angle and Coordinates in CIF s.u.
_738  2.0  4.0  8.0
D-H..A  Calc$X, Rep$Y .... $F s.u-Ratio 
#---------------------------------------------------------------------------
# >>> Test for missing Bond su in CIF
_741  0.0 99.0 99.0
Bond    Calc$X, Rep$Y ....    Missing s.u.
#---------------------------------------------------------------------------
# >>> Test for missing Angle s.u. in CIF 
_742  0.0 99.0 99.0
Angle   Calc$X, Rep$Y ....    Missing s.u.
#---------------------------------------------------------------------------
# >>> Test for missing Torsion s.u. in CIF  
_743  0.0 99.0 99.0
Torsion Calc$X, Rep$Y ....    Missing s.u.
#---------------------------------------------------------------------------
# >>> Test for missing Contact Distance s.u.  in CIF
_744  0.0 99.0 99.0
Contact Calc$X, Rep$Y ....    Missing s.u.
#---------------------------------------------------------------------------
# >>> Test for missing H-Bond D-H distance s.u. in CIF
_745  0.0 99.0 99.0
D-H     Calc$X, Rep$Y ....    Missing s.u.
#---------------------------------------------------------------------------
# >>> Test for missing H-Bond H..A Distance s.u. in CIF
_746  0.0 99.0 99.0
H...A   Calc$X, Rep$Y ....    Missing s.u.
#---------------------------------------------------------------------------
# >>> Test for missing H-Bond D..A Distance s.u. in CIF
_747  0.0 99.0 99.0
D...A   Calc$X, Rep$Y ....    Missing s.u.
#---------------------------------------------------------------------------
# >>> Test for missing H-Bond D-H..A Angle s.u. in CIF 
_748  0.0 99.0 99.0
D-H..A  Calc$X, Rep$Y ....    Missing s.u.
#---------------------------------------------------------------------------
# >>> Test for senseless Bond s.u. in CIF
_751  0.0 99.0 99.0
Bond    Calc$X, Rep$Y ....  Senseless s.u.
#---------------------------------------------------------------------------
# >>> Test for senseless Bond s.u. in CIF
_752  0.0 99.0 99.0
Angle   Calc$X, Rep$Y ....  Senseless s.u.
#---------------------------------------------------------------------------
# >>> Test for senseless Torsion s.u. in CIF  
_753  0.0 99.0 99.0
Torsion Calc$X, Rep$Y ....  Senseless s.u.
#---------------------------------------------------------------------------
# >>> Test for senseless Contact Distance s.u.  in CIF
_754  0.0 99.0 99.0
Contact Calc$X, Rep$Y ....  Senseless s.u.
#---------------------------------------------------------------------------
# >>> Test for senseless  H-Bond D-H distance s.u. in CIF
_755  0.0 99.0 99.0
D-H     Calc$X, Rep$Y ....  Senseless s.u.
#---------------------------------------------------------------------------
# >>> Test for senseless  H-Bond H..A Distance s.u. in CIF
_756  0.0 99.0 99.0
H...A   Calc$X, Rep$Y ....  Senseless s.u.
#---------------------------------------------------------------------------
# >>> Test for senseless  H-Bond D..A Distance s.u. in CIF
_757  0.0 99.0 99.0
D...A   Calc$X, Rep$Y ....  Senseless s.u.
#---------------------------------------------------------------------------
# >>> Test for Senseless  H-Bond D-H..A Angle s.u. in CIF 
_758  0.0 99.0 99.0
D-H..A  Calc$X, Rep$Y ....  Senseless s.u.
#---------------------------------------------------------------------------
# >>> Test for the presence of at least one X-H in the CIF 
_761    0    0    0
CIF Contains no X-H Bonds ....................          ?
#---------------------------------------------------------------------------
# >>> Test for at least one X-Y-H or H-Y-H entry in the CIF 
_762    0    0    0
CIF Contains no X-Y-H or H-Y-H Angles ........          ?
#---------------------------------------------------------------------------
# >>> Test for missing bonds in CIF                         
_763 0.01  0.1  5.0
Incomplete CIF Bond list Detected (Rep/Expd) . $F Ratio   
#---------------------------------------------------------------------------
# >>> Test for overcomplete bonds in CIF                         
_764  0.1  5.0  5.0
Overcomplete CIF Bond list Detected (Rep/Expd) $F Ratio   
#---------------------------------------------------------------------------
# >>> Test whether coordinates form a connected set
_780    0    0    0
Coordinates do not Form a Properly Connected Set        ?
#---------------------------------------------------------------------------
# >>> Test Whether C.G. Residue in Unitcell Box
_790    0    2    2
Centre of Gravity not Within Unit Cell: Resd.# $I
#===========================================================================
