# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 20:20:41 2021
#   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  69  46  .  2022-03-23  2022-11-17
;
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  -0.532   0.3673  71.8707  68.7384
 P27  C33   C  CR6   0   0.146   1.4569  72.7148  68.1348
 P27  C4A   C  CR16  0  -0.316   1.1682  73.8234  67.3456
 P27  C4B   C  CR16  0  -0.276   2.7967  72.3980  68.3489
 P27  C5A   C  CR16  0  -0.257   2.1763  74.6129  66.8143
 P27  C5B   C  CR16  0  -0.256   3.8129  73.1747  67.8206
 P27  C36   C  CR6   0  -0.111   3.5073  74.2995  67.0612
 P27  C37   C  CT    0   0.537   4.5969  75.1428  66.4811
 P27  F38   F  F     0  -0.330   5.7123  75.0927  67.2592
 P27  F39   F  F     0  -0.336   4.2117  76.4503  66.4291
 P27  P40   P  P     0   1.312   5.1255  74.7069  64.7545
 P27  O41   O  OH1   0  -0.731   3.7708  74.8091  63.9120
 P27  O42   O  OH1   0  -0.730   5.3314  73.1408  64.9358
 P27  O43   O  O     0  -0.688   6.2620  75.5135  64.2618
 P27  C1    C  CT    0   0.057  -0.0918  72.3778  70.1329
 P27  C12   C  CH2   0  -0.576  -0.9419  73.6726  70.0290
 P27  C13   C  CR6   0   0.174  -2.3426  73.4397  69.5338
 P27  C1A   C  CR16  0  -0.308  -2.6545  73.3984  68.1777
 P27  C1B   C  CR16  0  -0.295  -3.3788  73.2576  70.4472
 P27  C2A   C  CR16  0  -0.251  -3.9448  73.1407  67.7439
 P27  C2B   C  CR16  0  -0.259  -4.6728  73.0015  70.0264
 P27  C16   C  CR6   0  -0.112  -4.9602  72.9239  68.6682
 P27  C17   C  CT    0   0.537  -6.3541  72.6436  68.2065
 P27  F18   F  F     0  -0.335  -7.0118  71.8688  69.1149
 P27  F19   F  F     0  -0.331  -6.3406  71.9486  67.0354
 P27  P20   P  P     0   1.315  -7.4389  74.1261  67.9362
 P27  O21   O  OH1   0  -0.732  -6.5074  74.9456  66.9407
 P27  O22   O  OH1   0  -0.731  -7.3180  74.9277  69.3132
 P27  O23   O  O     0  -0.689  -8.8074  73.7835  67.4957
 P27  C51   C  CR6   0   0.109   1.1418  72.5683  71.0042
 P27  C6A   C  CR16  0  -0.435   1.7976  71.4413  71.4976
 P27  C6B   C  CR16  0  -0.285   1.6815  73.8222  71.2547
 P27  C55   C  CR6   0   0.391   3.4842  72.8400  72.4752
 P27  C53   C  CR6   0   0.421   2.9545  71.5841  72.2280
 P27  C54   C  CR16  0  -0.393   2.8524  73.9613  71.9893
 P27  F56   F  F     0  -0.303   3.5835  70.5083  72.7098
 P27  F57   F  F     0  -0.303   4.6078  72.9446  73.1893
 P27  N61   N  NR5   0  -0.412  -0.9255  71.3447  70.7540
 P27  N62   N  N     0  -0.045  -1.5297  70.4116  70.0202
 P27  N63   N  N     0  -0.305  -2.3167  69.7213  70.7459
 P27  C7A   C  CR56  0   0.130  -2.2660  70.2108  72.0192
 P27  C7B   C  CR56  0   0.359  -1.3668  71.2787  72.0397
 P27  C8A   C  CR16  0  -0.293  -2.9475  69.8155  73.1746
 P27  C8B   C  CR16  0  -0.264  -1.1096  72.0066  73.2059
 P27  C9A   C  CR16  0  -0.267  -2.6983  70.5281  74.3241
 P27  C9B   C  CR16  0  -0.261  -1.7921  71.6095  74.3343
 P27  H321  H  HCH2  0   0.283   0.7296  70.8470  68.8486
 P27  H322  H  HCH2  0   0.285  -0.4894  71.8221  68.0652
 P27  H4A   H  HCR6  0   0.271   0.1419  74.0837  67.1246
 P27  H4B   H  HCR6  0   0.260   3.0574  71.5246  68.9328
 P27  H5A   H  HCR6  0   0.267   1.9057  75.4683  66.2105
 P27  H5B   H  HCR6  0   0.267   4.8391  72.8920  68.0103
 P27  H41   H  HOH1  0   0.505   3.6775  75.6235  63.3988
 P27  H42   H  HOH1  0   0.508   5.8275  72.7089  64.2254
 P27  H121  H  HCH2  0   0.286  -0.4221  74.3833  69.3841
 P27  H122  H  HCH2  0   0.287  -0.9961  74.1364  71.0162
 P27  H1A   H  HCR6  0   0.268  -1.8918  73.5799  67.4321
 P27  H1B   H  HCR6  0   0.262  -3.1803  73.3241  71.5098
 P27  H2A   H  HCR6  0   0.268  -4.1414  73.1132  66.6807
 P27  H2B   H  HCR6  0   0.267  -5.4468  72.8666  70.7695
 P27  H21   H  HOH1  0   0.508  -6.9561  75.6392  66.4356
 P27  H22   H  HOH1  0   0.506  -8.1027  74.8833  69.8765
 P27  H6A   H  HCR6  0   0.294   1.4231  70.4416  71.3144
 P27  H6B   H  HCR6  0   0.280   1.2153  74.7191  70.8738
 P27  H54   H  HCR6  0   0.297   3.2703  74.9406  72.1807
 P27  H8A   H  HCR6  0   0.274  -3.6436  68.9880  73.1566
 P27  H8B   H  HCR6  0   0.281  -0.4214  72.8387  73.2366
 P27  H9A   H  HCR6  0   0.266  -3.2055  70.2621  75.2417
 P27  H9B   H  HCR6  0   0.269  -1.6288  72.1444  75.2604

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    1.505  0.020  1.505
 P27  C32  C1    single    1.553  0.020  1.553
 P27  C32  H321  single    0.970  0.020  1.090
 P27  C32  H322  single    0.970  0.020  1.090
 P27  C33  C4A   aromatic  1.391  0.020  1.391
 P27  C33  C4B   aromatic  1.393  0.020  1.393
 P27  C4A  C5A   aromatic  1.386  0.020  1.386
 P27  C4A  H4A   single    0.930  0.020  1.080
 P27  C4B  C5B   aromatic  1.384  0.020  1.384
 P27  C4B  H4B   single    0.930  0.020  1.080
 P27  C5A  C36   aromatic  1.390  0.020  1.390
 P27  C5A  H5A   single    0.930  0.020  1.080
 P27  C5B  C36   aromatic  1.391  0.020  1.391
 P27  C5B  H5B   single    0.930  0.020  1.080
 P27  C36  C37   single    1.495  0.020  1.495
 P27  C37  F38   single    1.361  0.020  1.361
 P27  C37  F39   single    1.364  0.020  1.364
 P27  C37  P40   single    1.858  0.020  1.858
 P27  P40  O41   single    1.599  0.020  1.599
 P27  P40  O42   single    1.590  0.020  1.590
 P27  P40  O43   double    1.478  0.020  1.478
 P27  O41  H41   single    0.850  0.020  0.980
 P27  O42  H42   single    0.850  0.020  0.980
 P27  C1   C12   single    1.552  0.020  1.552
 P27  C1   C51   single    1.522  0.020  1.522
 P27  C1   N61   single    1.466  0.020  1.466
 P27  C12  C13   single    1.504  0.020  1.504
 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  1.393  0.020  1.393
 P27  C1A  C2A   aromatic  1.385  0.020  1.385
 P27  C1A  H1A   single    0.930  0.020  1.080
 P27  C1B  C2B   aromatic  1.385  0.020  1.385
 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  1.390  0.020  1.390
 P27  C2B  H2B   single    0.930  0.020  1.080
 P27  C16  C17   single    1.495  0.020  1.495
 P27  C17  F18   single    1.363  0.020  1.363
 P27  C17  F19   single    1.362  0.020  1.362
 P27  C17  P20   single    1.857  0.020  1.857
 P27  P20  O21   single    1.591  0.020  1.591
 P27  P20  O22   single    1.598  0.020  1.598
 P27  P20  O23   double    1.478  0.020  1.478
 P27  O21  H21   single    0.850  0.020  0.980
 P27  O22  H22   single    0.850  0.020  0.980
 P27  C51  C6A   aromatic  1.394  0.020  1.394
 P27  C51  C6B   aromatic  1.388  0.020  1.388
 P27  C6A  C53   aromatic  1.376  0.020  1.376
 P27  C6A  H6A   single    0.930  0.020  1.080
 P27  C6B  C54   aromatic  1.389  0.020  1.389
 P27  C6B  H6B   single    0.930  0.020  1.080
 P27  C55  C53   aromatic  1.385  0.020  1.385
 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  1.332  0.020  1.332
 P27  N61  C7B   aromatic  1.361  0.020  1.361
 P27  N62  N63   aromatic  1.274  0.020  1.274
 P27  N63  C7A   aromatic  1.365  0.020  1.365
 P27  C7A  C7B   aromatic  1.396  0.020  1.396
 P27  C7A  C8A   aromatic  1.398  0.020  1.398
 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  106.34  3.000
 P27  H322  C32  C1    109.67  3.000
 P27  H321  C32  C1    108.29  3.000
 P27  H322  C32  C33   110.25  3.000
 P27  H321  C32  C33   109.04  3.000
 P27  C1    C32  C33   113.01  3.000
 P27  C4B   C33  C4A   117.90  3.000
 P27  C4B   C33  C32   120.47  3.000
 P27  C4A   C33  C32   121.63  3.000
 P27  H4A   C4A  C5A   118.34  3.000
 P27  H4A   C4A  C33   120.30  3.000
 P27  C5A   C4A  C33   121.36  3.000
 P27  H4B   C4B  C5B   118.82  3.000
 P27  H4B   C4B  C33   119.86  3.000
 P27  C5B   C4B  C33   121.32  3.000
 P27  H5A   C5A  C36   121.15  3.000
 P27  H5A   C5A  C4A   118.85  3.000
 P27  C36   C5A  C4A   120.00  3.000
 P27  H5B   C5B  C36   121.04  3.000
 P27  H5B   C5B  C4B   118.90  3.000
 P27  C36   C5B  C4B   120.06  3.000
 P27  C37   C36  C5B   120.52  3.000
 P27  C37   C36  C5A   120.13  3.000
 P27  C5B   C36  C5A   119.32  3.000
 P27  P40   C37  F39   105.65  3.000
 P27  P40   C37  F38   106.83  3.000
 P27  F39   C37  F38   106.77  3.000
 P27  P40   C37  C36   115.83  3.000
 P27  F39   C37  C36   110.47  3.000
 P27  F38   C37  C36   110.78  3.000
 P27  O43   P40  O42   118.42  3.000
 P27  O43   P40  O41   116.17  3.000
 P27  O42   P40  O41   103.46  3.000
 P27  O43   P40  C37   113.61  3.000
 P27  O42   P40  C37    99.33  3.000
 P27  O41   P40  C37   103.52  3.000
 P27  H41   O41  P40   114.53  3.000
 P27  H42   O42  P40   114.97  3.000
 P27  N61   C1   C51   107.85  3.000
 P27  N61   C1   C12   107.75  3.000
 P27  C51   C1   C12   112.19  3.000
 P27  N61   C1   C32   108.57  3.000
 P27  C51   C1   C32   108.37  3.000
 P27  C12   C1   C32   111.97  3.000
 P27  H122  C12  H121  106.33  3.000
 P27  H122  C12  C13   108.49  3.000
 P27  H121  C12  C13   110.48  3.000
 P27  H122  C12  C1    108.72  3.000
 P27  H121  C12  C1    108.78  3.000
 P27  C13   C12  C1    113.76  3.000
 P27  C1B   C13  C1A   117.91  3.000
 P27  C1B   C13  C12   119.81  3.000
 P27  C1A   C13  C12   122.28  3.000
 P27  H1A   C1A  C2A   118.16  3.000
 P27  H1A   C1A  C13   120.56  3.000
 P27  C2A   C1A  C13   121.28  3.000
 P27  H1B   C1B  C2B   118.74  3.000
 P27  H1B   C1B  C13   119.93  3.000
 P27  C2B   C1B  C13   121.33  3.000
 P27  H2A   C2A  C16   121.12  3.000
 P27  H2A   C2A  C1A   118.81  3.000
 P27  C16   C2A  C1A   120.07  3.000
 P27  H2B   C2B  C16   121.08  3.000
 P27  H2B   C2B  C1B   118.89  3.000
 P27  C16   C2B  C1B   120.03  3.000
 P27  C17   C16  C2B   120.33  3.000
 P27  C17   C16  C2A   120.33  3.000
 P27  C2B   C16  C2A   119.32  3.000
 P27  P20   C17  F19   106.74  3.000
 P27  P20   C17  F18   105.60  3.000
 P27  F19   C17  F18   106.73  3.000
 P27  P20   C17  C16   116.10  3.000
 P27  F19   C17  C16   110.61  3.000
 P27  F18   C17  C16   110.53  3.000
 P27  O23   P20  O22   116.31  3.000
 P27  O23   P20  O21   118.37  3.000
 P27  O22   P20  O21   103.68  3.000
 P27  O23   P20  C17   113.53  3.000
 P27  O22   P20  C17   103.35  3.000
 P27  O21   P20  C17    99.23  3.000
 P27  H21   O21  P20   115.10  3.000
 P27  H22   O22  P20   114.68  3.000
 P27  C6B   C51  C6A   118.92  3.000
 P27  C6B   C51  C1    122.10  3.000
 P27  C6A   C51  C1    118.86  3.000
 P27  H6A   C6A  C53   118.45  3.000
 P27  H6A   C6A  C51   121.57  3.000
 P27  C53   C6A  C51   119.97  3.000
 P27  H6B   C6B  C54   117.84  3.000
 P27  H6B   C6B  C51   121.24  3.000
 P27  C54   C6B  C51   120.91  3.000
 P27  F57   C55  C54   120.75  3.000
 P27  F57   C55  C53   119.23  3.000
 P27  C54   C55  C53   120.02  3.000
 P27  F56   C53  C55   119.05  3.000
 P27  F56   C53  C6A   120.25  3.000
 P27  C55   C53  C6A   120.70  3.000
 P27  H54   C54  C55   119.87  3.000
 P27  H54   C54  C6B   120.65  3.000
 P27  C55   C54  C6B   119.48  3.000
 P27  C7B   N61  N62   109.83  3.000
 P27  C7B   N61  C1    128.24  3.000
 P27  N62   N61  C1    121.22  3.000
 P27  N63   N62  N61   110.25  3.000
 P27  C7A   N63  N62   108.30  3.000
 P27  C8A   C7A  C7B   121.19  3.000
 P27  C8A   C7A  N63   130.63  3.000
 P27  C7B   C7A  N63   108.18  3.000
 P27  C8B   C7B  C7A   121.92  3.000
 P27  C8B   C7B  N61   134.66  3.000
 P27  C7A   C7B  N61   103.42  3.000
 P27  H8A   C8A  C9A   121.80  3.000
 P27  H8A   C8A  C7A   121.08  3.000
 P27  C9A   C8A  C7A   117.12  3.000
 P27  H8B   C8B  C9B   120.97  3.000
 P27  H8B   C8B  C7B   122.80  3.000
 P27  C9B   C8B  C7B   116.23  3.000
 P27  H9A   C9A  C9B   118.92  3.000
 P27  H9A   C9A  C8A   119.78  3.000
 P27  C9B   C9A  C8A   121.30  3.000
 P27  H9B   C9B  C9A   118.82  3.000
 P27  H9B   C9B  C8B   118.94  3.000
 P27  C9A   C9B  C8B   122.23  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  -138.71  30.0  2
 P27  Var_02    N61  C1   C51  C6A    43.95  30.0  2
 P27  Var_03    C51  C1   C32  C33   -50.92  30.0  3
 P27  Var_04    C1   C32  C33  C4A   -88.74  30.0  3
 P27  Var_05    F38  C37  C36  C5A   152.45  30.0  2
 P27  Var_06    C1A  C13  C12  C1    -86.14  30.0  2
 P27  Var_07    F18  C17  C16  C2A   151.02  30.0  2
 P27  Var_08    O41  P40  C37  C36    56.82  30.0  3
 P27  Var_09    O21  P20  C17  C16    54.09  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

