# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 04:22:15 2022
#   Inital geometry file: a 174 line input string
#   Ligand name: {[2-(1H-benzotriazol-1-yl)-2-(3,4-difluorophenyl)propane-1,3-diyl]bis[benzene-4,1-diyl(difluoromethanediyl)]}bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5ccc(F)c(F)c5)cc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 P27  P27  '{[2-(1H-benzotriazol-1-yl)-2-(3,4-difluorophenyl)propane-1,3-diyl]bis[benzene-4,1-diyl(difluoromethanediyl)]}bis(phosphonic acid)'  ligand  65  46  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P27
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 P27  C32   C  CH2    0  -0.522   0.4845  71.7451  69.1067
 P27  C33   C  CR6    0   0.144   1.3604  72.7031  68.3385
 P27  C4A   C  CR16   0  -0.327   0.8834  73.2626  67.1543
 P27  C4B   C  CR16   0  -0.286   2.6721  73.0023  68.7021
 P27  C5A   C  CR16   0  -0.264   1.6574  74.1165  66.3873
 P27  C5B   C  CR16   0  -0.305   3.4552  73.8554  67.9343
 P27  C36   C  CR6    0  -0.052   2.9555  74.4382  66.7733
 P27  C37   C  CT     0   0.442   3.7748  75.3469  65.9096
 P27  F38   F  F      0  -0.378   4.8364  75.8254  66.6544
 P27  F39   F  F      0  -0.385   3.0128  76.4747  65.6385
 P27  P40   P  P      0   1.103   4.4117  74.5784  64.2941
 P27  O41   O  OP    -1  -0.869   3.1243  74.1458  63.5960
 P27  O42   O  OP    -1  -0.875   5.2894  73.4440  64.8129
 P27  O43   O  O      0  -0.877   5.1547  75.7249  63.6131
 P27  C1    C  CT     0   0.043   0.0072  72.2321  70.4976
 P27  C12   C  CH2    0  -0.557  -0.8381  73.5257  70.4017
 P27  C13   C  C      0   0.164  -2.1261  73.3961  69.6332
 P27  C1A   C  C1     0  -0.321  -2.2459  73.9341  68.3555
 P27  C1B   C  C1     0  -0.305  -3.2499  72.7747  70.1752
 P27  C2A   C  C1     0  -0.285  -3.4159  73.8086  67.6216
 P27  C2B   C  C1     0  -0.282  -4.4214  72.6451  69.4467
 P27  C16   C  C      0  -0.046  -4.5141  73.1378  68.1478
 P27  C17   C  CT     0   0.441  -5.7902  73.0209  67.3777
 P27  F18   F  F      0  -0.381  -6.3695  71.8011  67.6853
 P27  F19   F  F      0  -0.380  -5.4825  72.9187  66.0314
 P27  P20   P  P      0   1.103  -7.0143  74.4431  67.6811
 P27  O21   O  OP    -1  -0.872  -6.1879  75.6677  67.2978
 P27  O22   O  OP    -1  -0.873  -7.3113  74.2938  69.1707
 P27  O23   O  O      0  -0.877  -8.1850  74.1315  66.7520
 P27  C51   C  CR6    0   0.109   1.2103  72.3959  71.4205
 P27  C6A   C  CR16   0  -0.429   1.8950  71.2454  71.8133
 P27  C6B   C  CR16   0  -0.290   1.6735  73.6302  71.8531
 P27  C55   C  CR6    0   0.390   3.4624  72.5806  73.0419
 P27  C53   C  CR6    0   0.420   3.0083  71.3434  72.6130
 P27  C54   C  CR16   0  -0.397   2.7986  73.7253  72.6649
 P27  F56   F  F      0  -0.303   3.6665  70.2420  72.9863
 P27  F57   F  F      0  -0.302   4.5426  72.6418  73.8240
 P27  N61   N  NR5    0  -0.397  -0.8292  71.1779  71.0928
 P27  N62   N  N      0  -0.048  -1.3097  70.1642  70.3773
 P27  N63   N  N      0  -0.305  -2.0675  69.4338  71.0972
 P27  C7A   C  CR56   0   0.127  -2.1170  69.9735  72.3498
 P27  C7B   C  CR56   0   0.351  -1.3125  71.1146  72.3637
 P27  C8A   C  CR16   0  -0.292  -2.8202  69.5691  73.4893
 P27  C8B   C  CR16   0  -0.269  -1.1722  71.9061  73.5086
 P27  C9A   C  CR16   0  -0.265  -2.6869  70.3452  74.6166
 P27  C9B   C  CR16   0  -0.261  -1.8733  71.4978  74.6214
 P27  H321  H  HCH2   0   0.273   1.0126  70.7979  69.2403
 P27  H322  H  HCH2   0   0.278  -0.3907  71.5168  68.4983
 P27  H4A   H  HCR6   0   0.256  -0.1114  73.0097  66.8093
 P27  H4B   H  HCR6   0   0.247   3.1112  72.5542  69.5839
 P27  H5A   H  HCR6   0   0.243   1.2485  74.5175  65.4711
 P27  H5B   H  HCR6   0   0.245   4.4680  74.0545  68.2577
 P27  H121  H  HCH2   0   0.281  -0.2225  74.2957  69.9340
 P27  H122  H  HCH2   0   0.275  -1.0527  73.8779  71.4142
 P27  H1A   H  H      0   0.255  -1.4123  74.4752  67.9268
 P27  H1B   H  H      0   0.248  -3.2336  72.4040  71.1923
 P27  H2A   H  H      0   0.244  -3.4574  74.2395  66.6308
 P27  H2B   H  H      0   0.243  -5.2673  72.1529  69.9060
 P27  H6A   H  HCR6   0   0.294   1.5711  70.2602  71.4993
 P27  H6B   H  HCR6   0   0.280   1.1766  74.5460  71.5682
 P27  H54   H  HCR6   0   0.295   3.1552  74.6896  73.0023
 P27  H8A   H  HCR6   0   0.270  -3.4451  68.6861  73.4761
 P27  H8B   H  HCR6   0   0.282  -0.5555  72.7930  73.5339
 P27  H9A   H  HCR6   0   0.263  -3.2158  70.0740  75.5205
 P27  H9B   H  HCR6   0   0.266  -1.8005  72.0808  75.5299

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 P27  C32  C33   single    1.508  0.020  1.508
 P27  C32  C1    single    1.549  0.020  1.549
 P27  C32  H321  single    0.970  0.020  1.090
 P27  C32  H322  single    0.970  0.020  1.090
 P27  C33  C4A   aromatic  1.394  0.020  1.394
 P27  C33  C4B   aromatic  1.394  0.020  1.394
 P27  C4A  C5A   aromatic  1.384  0.020  1.384
 P27  C4A  H4A   single    0.930  0.020  1.080
 P27  C4B  C5B   aromatic  1.389  0.020  1.389
 P27  C4B  H4B   single    0.930  0.020  1.080
 P27  C5A  C36   aromatic  1.392  0.020  1.392
 P27  C5A  H5A   single    0.930  0.020  1.080
 P27  C5B  C36   aromatic  1.392  0.020  1.392
 P27  C5B  H5B   single    0.930  0.020  1.080
 P27  C36  C37   single    1.498  0.020  1.498
 P27  C37  F38   single    1.382  0.020  1.382
 P27  C37  F39   single    1.388  0.020  1.388
 P27  C37  P40   single    1.899  0.020  1.899
 P27  P40  O41   deloc     1.527  0.020  1.527
 P27  P40  O42   deloc     1.525  0.020  1.525
 P27  P40  O43   deloc     1.527  0.020  1.527
 P27  C1   C12   single    1.548  0.020  1.548
 P27  C1   C51   single    1.525  0.020  1.525
 P27  C1   N61   single    1.471  0.020  1.471
 P27  C12  C13   single    1.505  0.020  1.505
 P27  C12  H121  single    0.970  0.020  1.090
 P27  C12  H122  single    0.970  0.020  1.090
 P27  C13  C1A   aromatic  1.392  0.020  1.392
 P27  C13  C1B   aromatic  1.394  0.020  1.394
 P27  C1A  C2A   aromatic  1.387  0.020  1.387
 P27  C1A  H1A   single    0.930  0.020  1.080
 P27  C1B  C2B   aromatic  1.386  0.020  1.386
 P27  C1B  H1B   single    0.930  0.020  1.080
 P27  C2A  C16   aromatic  1.390  0.020  1.390
 P27  C2A  H2A   single    0.930  0.020  1.080
 P27  C2B  C16   aromatic  1.392  0.020  1.392
 P27  C2B  H2B   single    0.930  0.020  1.080
 P27  C16  C17   single    1.495  0.020  1.495
 P27  C17  F18   single    1.385  0.020  1.385
 P27  C17  F19   single    1.385  0.020  1.385
 P27  C17  P20   single    1.901  0.020  1.901
 P27  P20  O21   deloc     1.526  0.020  1.526
 P27  P20  O22   deloc     1.526  0.020  1.526
 P27  P20  O23   deloc     1.527  0.020  1.527
 P27  C51  C6A   aromatic  1.395  0.020  1.395
 P27  C51  C6B   aromatic  1.387  0.020  1.387
 P27  C6A  C53   aromatic  1.374  0.020  1.374
 P27  C6A  H6A   single    0.930  0.020  1.080
 P27  C6B  C54   aromatic  1.391  0.020  1.391
 P27  C6B  H6B   single    0.930  0.020  1.080
 P27  C55  C53   aromatic  1.386  0.020  1.386
 P27  C55  C54   aromatic  1.376  0.020  1.376
 P27  C55  F57   single    1.335  0.020  1.335
 P27  C53  F56   single    1.336  0.020  1.336
 P27  C54  H54   single    0.930  0.020  1.080
 P27  N61  N62   aromatic  1.331  0.020  1.331
 P27  N61  C7B   aromatic  1.361  0.020  1.361
 P27  N62  N63   aromatic  1.275  0.020  1.275
 P27  N63  C7A   aromatic  1.365  0.020  1.365
 P27  C7A  C7B   aromatic  1.396  0.020  1.396
 P27  C7A  C8A   aromatic  1.399  0.020  1.399
 P27  C7B  C8B   aromatic  1.399  0.020  1.399
 P27  C8A  C9A   aromatic  1.375  0.020  1.375
 P27  C8A  H8A   single    0.930  0.020  1.080
 P27  C8B  C9B   aromatic  1.377  0.020  1.377
 P27  C8B  H8B   single    0.930  0.020  1.080
 P27  C9A  C9B   aromatic  1.411  0.020  1.411
 P27  C9A  H9A   single    0.930  0.020  1.080
 P27  C9B  H9B   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 P27  H322  C32  H321  105.94  3.000
 P27  H322  C32  C1    108.64  3.000
 P27  H321  C32  C1    108.16  3.000
 P27  H322  C32  C33   108.36  3.000
 P27  H321  C32  C33   109.41  3.000
 P27  C1    C32  C33   115.88  3.000
 P27  C4B   C33  C4A   117.23  3.000
 P27  C4B   C33  C32   123.36  3.000
 P27  C4A   C33  C32   119.27  3.000
 P27  H4A   C4A  C5A   118.76  3.000
 P27  H4A   C4A  C33   119.43  3.000
 P27  C5A   C4A  C33   121.80  3.000
 P27  H4B   C4B  C5B   118.42  3.000
 P27  H4B   C4B  C33   120.37  3.000
 P27  C5B   C4B  C33   121.20  3.000
 P27  H5A   C5A  C36   120.16  3.000
 P27  H5A   C5A  C4A   119.15  3.000
 P27  C36   C5A  C4A   120.68  3.000
 P27  H5B   C5B  C36   120.57  3.000
 P27  H5B   C5B  C4B   118.38  3.000
 P27  C36   C5B  C4B   121.05  3.000
 P27  C37   C36  C5B   122.60  3.000
 P27  C37   C36  C5A   119.37  3.000
 P27  C5B   C36  C5A   117.99  3.000
 P27  P40   C37  F39   110.30  3.000
 P27  P40   C37  F38   109.93  3.000
 P27  F39   C37  F38   104.21  3.000
 P27  P40   C37  C36   115.38  3.000
 P27  F39   C37  C36   107.78  3.000
 P27  F38   C37  C36   108.63  3.000
 P27  O43   P40  O42   115.48  3.000
 P27  O43   P40  O41   114.78  3.000
 P27  O42   P40  O41   115.47  3.000
 P27  O43   P40  C37   103.82  3.000
 P27  O42   P40  C37   101.81  3.000
 P27  O41   P40  C37   102.75  3.000
 P27  N61   C1   C51   106.29  3.000
 P27  N61   C1   C12   108.26  3.000
 P27  C51   C1   C12   112.24  3.000
 P27  N61   C1   C32   108.25  3.000
 P27  C51   C1   C32   109.51  3.000
 P27  C12   C1   C32   112.05  3.000
 P27  H122  C12  H121  106.28  3.000
 P27  H122  C12  C13   109.43  3.000
 P27  H121  C12  C13   108.95  3.000
 P27  H122  C12  C1    108.60  3.000
 P27  H121  C12  C1    107.94  3.000
 P27  C13   C12  C1    115.26  3.000
 P27  C1B   C13  C1A   117.39  3.000
 P27  C1B   C13  C12   121.98  3.000
 P27  C1A   C13  C12   120.61  3.000
 P27  H1A   C1A  C2A   119.04  3.000
 P27  H1A   C1A  C13   119.38  3.000
 P27  C2A   C1A  C13   121.57  3.000
 P27  H1B   C1B  C2B   118.34  3.000
 P27  H1B   C1B  C13   120.38  3.000
 P27  C2B   C1B  C13   121.26  3.000
 P27  H2A   C2A  C16   120.59  3.000
 P27  H2A   C2A  C1A   118.76  3.000
 P27  C16   C2A  C1A   120.65  3.000
 P27  H2B   C2B  C16   120.36  3.000
 P27  H2B   C2B  C1B   118.74  3.000
 P27  C16   C2B  C1B   120.91  3.000
 P27  C17   C16  C2B   120.64  3.000
 P27  C17   C16  C2A   121.13  3.000
 P27  C2B   C16  C2A   118.12  3.000
 P27  P20   C17  F19   110.70  3.000
 P27  P20   C17  F18   110.74  3.000
 P27  F19   C17  F18   104.12  3.000
 P27  P20   C17  C16   114.14  3.000
 P27  F19   C17  C16   108.48  3.000
 P27  F18   C17  C16   108.15  3.000
 P27  O23   P20  O22   115.13  3.000
 P27  O23   P20  O21   115.22  3.000
 P27  O22   P20  O21   115.40  3.000
 P27  O23   P20  C17   104.12  3.000
 P27  O22   P20  C17   102.00  3.000
 P27  O21   P20  C17   102.21  3.000
 P27  C6B   C51  C6A   118.81  3.000
 P27  C6B   C51  C1    123.20  3.000
 P27  C6A   C51  C1    117.96  3.000
 P27  H6A   C6A  C53   118.40  3.000
 P27  H6A   C6A  C51   121.43  3.000
 P27  C53   C6A  C51   120.17  3.000
 P27  H6B   C6B  C54   117.92  3.000
 P27  H6B   C6B  C51   121.23  3.000
 P27  C54   C6B  C51   120.86  3.000
 P27  F57   C55  C54   120.85  3.000
 P27  F57   C55  C53   119.16  3.000
 P27  C54   C55  C53   119.99  3.000
 P27  F56   C53  C55   119.20  3.000
 P27  F56   C53  C6A   120.19  3.000
 P27  C55   C53  C6A   120.61  3.000
 P27  H54   C54  C55   119.81  3.000
 P27  H54   C54  C6B   120.63  3.000
 P27  C55   C54  C6B   119.56  3.000
 P27  C7B   N61  N62   109.78  3.000
 P27  C7B   N61  C1    127.80  3.000
 P27  N62   N61  C1    122.25  3.000
 P27  N63   N62  N61   110.33  3.000
 P27  C7A   N63  N62   108.25  3.000
 P27  C8A   C7A  C7B   121.19  3.000
 P27  C8A   C7A  N63   130.66  3.000
 P27  C7B   C7A  N63   108.14  3.000
 P27  C8B   C7B  C7A   121.89  3.000
 P27  C8B   C7B  N61   134.60  3.000
 P27  C7A   C7B  N61   103.49  3.000
 P27  H8A   C8A  C9A   121.78  3.000
 P27  H8A   C8A  C7A   121.09  3.000
 P27  C9A   C8A  C7A   117.12  3.000
 P27  H8B   C8B  C9B   121.00  3.000
 P27  H8B   C8B  C7B   122.74  3.000
 P27  C9B   C8B  C7B   116.26  3.000
 P27  H9A   C9A  C9B   118.94  3.000
 P27  H9A   C9A  C8A   119.74  3.000
 P27  C9B   C9A  C8A   121.32  3.000
 P27  H9B   C9B  C9A   118.81  3.000
 P27  H9B   C9B  C8B   118.97  3.000
 P27  C9A   C9B  C8B   122.22  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 P27  CONST_01  C36  C5A  C4A  C33     0.00   0.0  0
 P27  CONST_02  C36  C5B  C4B  C33     0.00   0.0  0
 P27  CONST_03  C5B  C4B  C33  C4A     0.00   0.0  0
 P27  CONST_04  C5B  C36  C5A  C4A     0.00   0.0  0
 P27  CONST_05  C5A  C4A  C33  C4B     0.00   0.0  0
 P27  CONST_06  C5A  C36  C5B  C4B     0.00   0.0  0
 P27  CONST_07  C16  C2A  C1A  C13     0.00   0.0  0
 P27  CONST_08  C16  C2B  C1B  C13     0.00   0.0  0
 P27  CONST_09  C2B  C1B  C13  C1A     0.00   0.0  0
 P27  CONST_10  C2B  C16  C2A  C1A     0.00   0.0  0
 P27  CONST_11  C2A  C1A  C13  C1B     0.00   0.0  0
 P27  CONST_12  C2A  C16  C2B  C1B     0.00   0.0  0
 P27  CONST_13  C55  C53  C6A  C51     0.00   0.0  0
 P27  CONST_14  C55  C54  C6B  C51     0.00   0.0  0
 P27  CONST_15  C54  C6B  C51  C6A     0.00   0.0  0
 P27  CONST_16  C54  C55  C53  C6A     0.00   0.0  0
 P27  CONST_17  C53  C6A  C51  C6B     0.00   0.0  0
 P27  CONST_18  C53  C55  C54  C6B     0.00   0.0  0
 P27  CONST_19  C7A  N63  N62  N61     0.00   0.0  0
 P27  CONST_20  N63  C7A  C7B  N61     0.00   0.0  0
 P27  CONST_21  C8A  C7A  C7B  N61   180.00   0.0  0
 P27  CONST_22  C9B  C8B  C7B  N61   180.00   0.0  0
 P27  CONST_23  C7A  C7B  N61  N62     0.00   0.0  0
 P27  CONST_24  C8B  C7B  N61  N62   180.00   0.0  0
 P27  CONST_25  C7B  C7A  N63  N62     0.00   0.0  0
 P27  CONST_26  C8A  C7A  N63  N62   180.00   0.0  0
 P27  CONST_27  C7B  N61  N62  N63     0.00   0.0  0
 P27  CONST_28  C8B  C7B  C7A  N63   180.00   0.0  0
 P27  CONST_29  C9A  C8A  C7A  N63   180.00   0.0  0
 P27  CONST_30  C9B  C8B  C7B  C7A     0.00   0.0  0
 P27  CONST_31  C9B  C9A  C8A  C7A     0.00   0.0  0
 P27  CONST_32  C9A  C8A  C7A  C7B     0.00   0.0  0
 P27  CONST_33  C9A  C9B  C8B  C7B     0.00   0.0  0
 P27  CONST_34  C8B  C7B  C7A  C8A     0.00   0.0  0
 P27  CONST_35  C8B  C9B  C9A  C8A     0.00   0.0  0
 P27  CONST_36  C5A  C4A  C33  C32   180.00   0.0  0
 P27  CONST_37  C5B  C4B  C33  C32   180.00   0.0  0
 P27  CONST_38  C37  C36  C5A  C4A   180.00   0.0  0
 P27  CONST_39  C37  C36  C5B  C4B   180.00   0.0  0
 P27  CONST_40  C53  C6A  C51  C1    180.00   0.0  0
 P27  CONST_41  C54  C6B  C51  C1    180.00   0.0  0
 P27  CONST_42  N63  N62  N61  C1    180.00   0.0  0
 P27  CONST_43  C7A  C7B  N61  C1    180.00   0.0  0
 P27  CONST_44  C8B  C7B  N61  C1      0.00   0.0  0
 P27  CONST_45  C2A  C1A  C13  C12   180.00   0.0  0
 P27  CONST_46  C2B  C1B  C13  C12   180.00   0.0  0
 P27  CONST_47  C17  C16  C2A  C1A   180.00   0.0  0
 P27  CONST_48  C17  C16  C2B  C1B   180.00   0.0  0
 P27  CONST_49  F56  C53  C6A  C51   180.00   0.0  0
 P27  CONST_50  F57  C55  C53  C6A   180.00   0.0  0
 P27  CONST_51  F57  C55  C54  C6B   180.00   0.0  0
 P27  CONST_52  F56  C53  C55  C54   180.00   0.0  0
 P27  CONST_53  H5A  C5A  C4A  C33   180.00   0.0  0
 P27  CONST_54  H5B  C5B  C4B  C33   180.00   0.0  0
 P27  CONST_55  H4B  C4B  C33  C4A   180.00   0.0  0
 P27  CONST_56  H4A  C4A  C33  C4B   180.00   0.0  0
 P27  CONST_57  H2A  C2A  C1A  C13   180.00   0.0  0
 P27  CONST_58  H2B  C2B  C1B  C13   180.00   0.0  0
 P27  CONST_59  H1B  C1B  C13  C1A   180.00   0.0  0
 P27  CONST_60  H1A  C1A  C13  C1B   180.00   0.0  0
 P27  CONST_61  H54  C54  C6B  C51   180.00   0.0  0
 P27  CONST_62  H6B  C6B  C51  C6A   180.00   0.0  0
 P27  CONST_63  H6A  C6A  C51  C6B   180.00   0.0  0
 P27  CONST_64  H8B  C8B  C7B  N61     0.00   0.0  0
 P27  CONST_65  H8A  C8A  C7A  N63     0.00   0.0  0
 P27  CONST_66  H9A  C9A  C8A  C7A   180.00   0.0  0
 P27  CONST_67  H9B  C9B  C8B  C7B   180.00   0.0  0
 P27  Var_01    N62  N61  C1   C51  -131.93  30.0  2
 P27  Var_02    N61  C1   C51  C6A    48.90  30.0  2
 P27  Var_03    C51  C1   C32  C33   -64.59  30.0  3
 P27  Var_04    C1   C32  C33  C4A  -113.88  30.0  3
 P27  Var_05    F38  C37  C36  C5A   162.82  30.0  2
 P27  Var_06    C1A  C13  C12  C1   -105.62  30.0  2
 P27  Var_07    F18  C17  C16  C2A   146.51  30.0  2
 P27  Var_08    O41  P40  C37  C36    58.23  30.0  3
 P27  Var_09    O21  P20  C17  C16    57.28  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 P27  plan-1  C32  0.020
 P27  plan-1  C33  0.020
 P27  plan-1  C4A  0.020
 P27  plan-1  C4B  0.020
 P27  plan-1  C5A  0.020
 P27  plan-1  C5B  0.020
 P27  plan-1  C36  0.020
 P27  plan-1  C37  0.020
 P27  plan-1  H4A  0.020
 P27  plan-1  H4B  0.020
 P27  plan-1  H5A  0.020
 P27  plan-1  H5B  0.020
 P27  plan-2  C12  0.020
 P27  plan-2  C13  0.020
 P27  plan-2  C1A  0.020
 P27  plan-2  C1B  0.020
 P27  plan-2  C2A  0.020
 P27  plan-2  C2B  0.020
 P27  plan-2  C16  0.020
 P27  plan-2  C17  0.020
 P27  plan-2  H1A  0.020
 P27  plan-2  H1B  0.020
 P27  plan-2  H2A  0.020
 P27  plan-2  H2B  0.020
 P27  plan-3  C1   0.020
 P27  plan-3  C51  0.020
 P27  plan-3  C6A  0.020
 P27  plan-3  C6B  0.020
 P27  plan-3  C55  0.020
 P27  plan-3  C53  0.020
 P27  plan-3  C54  0.020
 P27  plan-3  F56  0.020
 P27  plan-3  F57  0.020
 P27  plan-3  H6A  0.020
 P27  plan-3  H6B  0.020
 P27  plan-3  H54  0.020
 P27  plan-4  C1   0.020
 P27  plan-4  N61  0.020
 P27  plan-4  N62  0.020
 P27  plan-4  N63  0.020
 P27  plan-4  C7A  0.020
 P27  plan-4  C7B  0.020
 P27  plan-4  C8A  0.020
 P27  plan-4  C8B  0.020
 P27  plan-4  C9A  0.020
 P27  plan-4  C9B  0.020
 P27  plan-4  H8A  0.020
 P27  plan-4  H8B  0.020
 P27  plan-4  H9A  0.020
 P27  plan-4  H9B  0.020

