# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 16:28:36 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc2n(Cc3ccc(F)c(F)c3)ccc2c(c4ccc5OCCCc5c4C)c1[C@H](OC(C)(C)C)C(O)=O
#
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
 65P  65P  '(2S)-tert-butoxy[1-(3,4-difluorobenzyl)-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetic acid'  ligand  71  39  .  2022-07-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_65P
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
 65P  C13  C  CR16  0  -0.287   4.8521  -0.7240   0.2729
 65P  C15  C  CR16  0  -0.393   5.8063  -0.6913  -0.7338
 65P  C17  C  CR6   0   0.388   6.6377   0.4042  -0.8412
 65P  C21  C  CR16  0  -0.457   5.5722   1.4313   1.0480
 65P  C28  C  CR6   0   0.110  -0.6957   0.0053   0.1163
 65P  C05  C  CR6   0   0.205   0.5781  -2.0480   0.4221
 65P  N06  N  N     0  -0.468   1.5792  -1.4179   1.0181
 65P  C07  C  CR56  0   0.508   1.4554  -0.1107   1.1621
 65P  N08  N  NR5   0  -0.505   2.3708   0.7125   1.7489
 65P  C12  C  CR6   0   0.143   4.7259   0.3336   1.1680
 65P  F18  F  F     0  -0.305   7.5693   0.4586  -1.7985
 65P  C19  C  CR6   0   0.410   6.5202   1.4590   0.0465
 65P  F20  F  F     0  -0.306   7.3411   2.5074  -0.0754
 65P  C23  C  CR15  0   0.001   1.8961   1.9985   1.6792
 65P  C25  C  CR15  0  -0.487   0.6743   2.0210   1.0719
 65P  C27  C  CR56  0   0.004   0.3699   0.6685   0.7337
 65P  C29  C  CR6   0  -0.045  -1.8527   0.8090  -0.3507
 65P  C30  C  CR16  0  -0.289  -2.0682   0.9610  -1.7211
 65P  C32  C  CR16  0  -0.358  -3.1150   1.7206  -2.1987
 65P  C34  C  CR6   0   0.367  -3.9683   2.3576  -1.3016
 65P  O35  O  O2    0  -0.482  -4.9756   3.0747  -1.8450
 65P  C36  C  CH2   0  -0.189  -6.0191   3.4996  -0.9774
 65P  C39  C  CH2   0  -0.488  -5.4666   4.0621   0.3107
 65P  C42  C  CH2   0  -0.488  -4.6622   2.9896   1.0297
 65P  C45  C  CR6   0  -0.038  -3.7588   2.2515   0.0748
 65P  C46  C  CR6   0   0.030  -2.7002   1.4635   0.5513
 65P  C47  C  CH3   0  -0.761  -2.5154   1.3371   2.0373
 65P  C51  C  CR6   0   0.000  -0.5849  -1.3775  -0.0411
 65P  C52  C  CH1   0  -0.198  -1.7088  -2.1700  -0.6771
 65P  O54  O  O2    0  -0.487  -2.1383  -3.2233   0.1297
 65P  C55  C  CT    0   0.186  -3.4597  -3.1780   0.6779
 65P  C56  C  CH3   0  -0.672  -4.5160  -3.1857  -0.4247
 65P  C60  C  CH3   0  -0.659  -3.5653  -4.4531   1.5039
 65P  C64  C  CH3   0  -0.670  -3.6329  -1.9574   1.5755
 65P  C68  C  C     0   0.535  -1.3555  -2.7417  -2.0496
 65P  O69  O  O     0  -0.427  -1.7863  -3.7787  -2.4782
 65P  O71  O  OH1   0  -0.583  -0.5554  -1.9362  -2.7338
 65P  H1   H  HCR6  0   0.274   4.1965  -1.5810   0.3577
 65P  H2   H  HCR6  0   0.293   5.9102  -1.5128  -1.4303
 65P  H3   H  HCR6  0   0.288   5.5055   2.2672   1.7337
 65P  H4   H  HCH3  0   0.259   0.0977  -4.0826   0.9476
 65P  H5   H  HCH3  0   0.239   0.5730  -3.8960  -0.7275
 65P  H6   H  HCH3  0   0.250   1.7881  -3.7894   0.5366
 65P  H7   H  HCH2  0   0.291   3.9417   0.9691   3.0643
 65P  H8   H  HCH2  0   0.288   3.5734  -0.6971   2.6556
 65P  H9   H  HCR5  0   0.287   2.4723   2.8138   2.0882
 65P  H10  H  HCR5  0   0.249   0.0658   2.8945   0.9013
 65P  H11  H  HCR6  0   0.258  -1.4041   0.4750  -2.4237
 65P  H12  H  HCR6  0   0.258  -3.2799   1.8249  -3.2639
 65P  H13  H  HCH2  0   0.247  -6.5853   4.2442  -1.5354
 65P  H14  H  HCH2  0   0.222  -6.6873   2.6557  -0.7696
 65P  H15  H  HCH2  0   0.243  -4.8382   4.9290   0.0913
 65P  H16  H  HCH2  0   0.253  -6.2891   4.4130   0.9356
 65P  H17  H  HCH2  0   0.258  -4.0742   3.4422   1.8307
 65P  H18  H  HCH2  0   0.251  -5.3402   2.2820   1.5193
 65P  H19  H  HCH3  0   0.251  -3.4603   1.1201   2.5370
 65P  H20  H  HCH3  0   0.258  -1.8167   0.5465   2.2971
 65P  H21  H  HCH3  0   0.256  -2.1305   2.2645   2.4674
 65P  H22  H  HCH1  0   0.281  -2.5245  -1.4626  -0.8816
 65P  H23  H  HCH3  0   0.238  -4.3880  -4.0438  -1.0841
 65P  H24  H  HCH3  0   0.235  -5.5125  -3.2390   0.0153
 65P  H25  H  HCH3  0   0.225  -4.4892  -2.2809  -1.0359
 65P  H26  H  HCH3  0   0.233  -2.8044  -4.4799   2.2858
 65P  H27  H  HCH3  0   0.224  -4.5424  -4.5110   1.9840
 65P  H28  H  HCH3  0   0.231  -3.4478  -5.3398   0.8785
 65P  H29  H  HCH3  0   0.234  -3.6153  -1.0259   1.0076
 65P  H30  H  HCH3  0   0.236  -4.5956  -1.9967   2.0874
 65P  H31  H  HCH3  0   0.234  -2.8479  -1.9082   2.3315
 65P  H32  H  HOH1  0   0.485  -0.4062  -2.2930  -3.6228
 65P  C09  C  CH2   0  -0.433   3.6693   0.3068   2.2428
 65P  C01  C  CH3   0  -0.743   0.7621  -3.5324   0.2830

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
 65P  F20  C19  single    1.337  0.020  1.337
 65P  F18  C17  single    1.337  0.020  1.337
 65P  C42  C39  single    1.521  0.020  1.521
 65P  C42  C45  single    1.508  0.020  1.508
 65P  C39  C36  single    1.510  0.020  1.510
 65P  C47  C46  single    1.503  0.020  1.503
 65P  O69  C68  double    1.202  0.020  1.202
 65P  C19  C17  aromatic  1.384  0.020  1.384
 65P  C19  C21  aromatic  1.379  0.020  1.379
 65P  C17  C15  aromatic  1.379  0.020  1.379
 65P  O71  C68  single    1.326  0.020  1.326
 65P  C68  C52  single    1.528  0.020  1.528
 65P  C36  O35  single    1.422  0.020  1.422
 65P  C45  C46  aromatic  1.403  0.020  1.403
 65P  C45  C34  aromatic  1.396  0.020  1.396
 65P  C46  C29  aromatic  1.400  0.020  1.400
 65P  C21  C12  aromatic  1.391  0.020  1.391
 65P  C15  C13  aromatic  1.387  0.020  1.387
 65P  C52  C51  single    1.515  0.020  1.515
 65P  C52  O54  single    1.395  0.020  1.395
 65P  O35  C34  single    1.351  0.020  1.351
 65P  C34  C32  aromatic  1.392  0.020  1.392
 65P  C29  C28  single    1.484  0.020  1.484
 65P  C29  C30  aromatic  1.395  0.020  1.395
 65P  C51  C28  aromatic  1.396  0.020  1.396
 65P  C51  C05  aromatic  1.420  0.020  1.420
 65P  C12  C13  aromatic  1.391  0.020  1.391
 65P  C12  C09  single    1.507  0.020  1.507
 65P  C28  C27  aromatic  1.399  0.020  1.399
 65P  C01  C05  single    1.502  0.020  1.502
 65P  C05  N06  aromatic  1.325  0.020  1.325
 65P  C27  C25  aromatic  1.427  0.020  1.427
 65P  C27  C07  aromatic  1.403  0.020  1.403
 65P  N06  C07  aromatic  1.321  0.020  1.321
 65P  O54  C55  single    1.431  0.020  1.431
 65P  C25  C23  aromatic  1.365  0.020  1.365
 65P  C07  N08  aromatic  1.364  0.020  1.364
 65P  N08  C23  aromatic  1.373  0.020  1.373
 65P  N08  C09  single    1.447  0.020  1.447
 65P  C32  C30  aromatic  1.379  0.020  1.379
 65P  C60  C55  single    1.523  0.020  1.523
 65P  C55  C56  single    1.527  0.020  1.527
 65P  C55  C64  single    1.525  0.020  1.525
 65P  C13  H1   single    0.930  0.020  1.080
 65P  C15  H2   single    0.930  0.020  1.080
 65P  C21  H3   single    0.930  0.020  1.080
 65P  C01  H4   single    0.970  0.020  1.090
 65P  C01  H5   single    0.970  0.020  1.090
 65P  C01  H6   single    0.970  0.020  1.090
 65P  C09  H7   single    0.970  0.020  1.090
 65P  C09  H8   single    0.970  0.020  1.090
 65P  C23  H9   single    0.930  0.020  1.080
 65P  C25  H10  single    0.930  0.020  1.080
 65P  C30  H11  single    0.930  0.020  1.080
 65P  C32  H12  single    0.930  0.020  1.080
 65P  C36  H13  single    0.970  0.020  1.090
 65P  C36  H14  single    0.970  0.020  1.090
 65P  C39  H15  single    0.970  0.020  1.090
 65P  C39  H16  single    0.970  0.020  1.090
 65P  C42  H17  single    0.970  0.020  1.090
 65P  C42  H18  single    0.970  0.020  1.090
 65P  C47  H19  single    0.970  0.020  1.090
 65P  C47  H20  single    0.970  0.020  1.090
 65P  C47  H21  single    0.970  0.020  1.090
 65P  C52  H22  single    0.970  0.020  1.090
 65P  C56  H23  single    0.970  0.020  1.090
 65P  C56  H24  single    0.970  0.020  1.090
 65P  C56  H25  single    0.970  0.020  1.090
 65P  C60  H26  single    0.970  0.020  1.090
 65P  C60  H27  single    0.970  0.020  1.090
 65P  C60  H28  single    0.970  0.020  1.090
 65P  C64  H29  single    0.970  0.020  1.090
 65P  C64  H30  single    0.970  0.020  1.090
 65P  C64  H31  single    0.970  0.020  1.090
 65P  O71  H32  single    0.850  0.020  0.980

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
 65P  H1   C13  C12  119.77  3.000
 65P  H1   C13  C15  119.48  3.000
 65P  C12  C13  C15  120.75  3.000
 65P  H2   C15  C17  119.67  3.000
 65P  H2   C15  C13  121.01  3.000
 65P  C17  C15  C13  119.32  3.000
 65P  C19  C17  F18  119.18  3.000
 65P  C19  C17  C15  120.28  3.000
 65P  F18  C17  C15  120.53  3.000
 65P  H3   C21  C19  119.11  3.000
 65P  H3   C21  C12  121.12  3.000
 65P  C19  C21  C12  119.78  3.000
 65P  C51  C28  C29  124.24  3.000
 65P  C51  C28  C27  117.32  3.000
 65P  C29  C28  C27  118.43  3.000
 65P  C51  C05  N06  122.76  3.000
 65P  N06  C05  C01  114.78  3.000
 65P  C51  C05  C01  122.46  3.000
 65P  C07  N06  C05  116.68  3.000
 65P  C27  C07  N08  108.38  3.000
 65P  N08  C07  N06  125.54  3.000
 65P  C27  C07  N06  126.07  3.000
 65P  C23  N08  C09  126.18  3.000
 65P  C09  N08  C07  125.44  3.000
 65P  C23  N08  C07  108.15  3.000
 65P  C09  C12  C21  120.13  3.000
 65P  C09  C12  C13  120.58  3.000
 65P  C21  C12  C13  119.28  3.000
 65P  F20  C19  C21  120.26  3.000
 65P  C21  C19  C17  120.59  3.000
 65P  F20  C19  C17  119.15  3.000
 65P  H9   C23  C25  129.38  3.000
 65P  H9   C23  N08  120.27  3.000
 65P  C25  C23  N08  110.35  3.000
 65P  H10  C25  C27  127.58  3.000
 65P  H10  C25  C23  126.10  3.000
 65P  C27  C25  C23  106.31  3.000
 65P  C25  C27  C07  106.80  3.000
 65P  C07  C27  C28  117.44  3.000
 65P  C25  C27  C28  135.77  3.000
 65P  C46  C29  C30  119.23  3.000
 65P  C30  C29  C28  119.23  3.000
 65P  C46  C29  C28  121.49  3.000
 65P  H11  C30  C32  119.24  3.000
 65P  H11  C30  C29  119.60  3.000
 65P  C32  C30  C29  121.16  3.000
 65P  H12  C32  C34  119.76  3.000
 65P  H12  C32  C30  120.64  3.000
 65P  C34  C32  C30  119.61  3.000
 65P  C45  C34  O35  123.29  3.000
 65P  O35  C34  C32  116.15  3.000
 65P  C45  C34  C32  120.56  3.000
 65P  C36  O35  C34  117.42  3.000
 65P  H14  C36  H13  107.85  3.000
 65P  H14  C36  C39  110.37  3.000
 65P  H13  C36  C39  111.87  3.000
 65P  H14  C36  O35  109.44  3.000
 65P  H13  C36  O35  105.85  3.000
 65P  C39  C36  O35  111.30  3.000
 65P  H16  C39  H15  107.05  3.000
 65P  H16  C39  C42  110.77  3.000
 65P  H15  C39  C42  110.49  3.000
 65P  H16  C39  C36  109.42  3.000
 65P  H15  C39  C36  109.55  3.000
 65P  C42  C39  C36  109.51  3.000
 65P  H18  C42  H17  105.86  3.000
 65P  H18  C42  C45  109.74  3.000
 65P  H17  C42  C45  110.18  3.000
 65P  H18  C42  C39  109.83  3.000
 65P  H17  C42  C39  109.83  3.000
 65P  C45  C42  C39  111.26  3.000
 65P  C46  C45  C42  120.79  3.000
 65P  C46  C45  C34  119.39  3.000
 65P  C42  C45  C34  119.82  3.000
 65P  C47  C46  C45  118.42  3.000
 65P  C45  C46  C29  120.03  3.000
 65P  C47  C46  C29  121.55  3.000
 65P  H21  C47  H20  107.28  3.000
 65P  H21  C47  H19  107.08  3.000
 65P  H20  C47  H19  107.62  3.000
 65P  H21  C47  C46  111.18  3.000
 65P  H20  C47  C46  112.13  3.000
 65P  H19  C47  C46  111.30  3.000
 65P  C52  C51  C05  119.83  3.000
 65P  C05  C51  C28  119.73  3.000
 65P  C52  C51  C28  120.43  3.000
 65P  H22  C52  C68  104.19  3.000
 65P  H22  C52  O54  111.43  3.000
 65P  C68  C52  O54  107.95  3.000
 65P  H22  C52  C51  106.98  3.000
 65P  O54  C52  C51  112.38  3.000
 65P  C68  C52  C51  113.65  3.000
 65P  C55  O54  C52  118.82  3.000
 65P  C64  C55  C60  110.06  3.000
 65P  C64  C55  C56  110.52  3.000
 65P  C60  C55  C56  109.84  3.000
 65P  C64  C55  O54  110.83  3.000
 65P  C56  C55  O54  111.22  3.000
 65P  C60  C55  O54  104.20  3.000
 65P  H25  C56  H24  106.78  3.000
 65P  H25  C56  H23  108.11  3.000
 65P  H24  C56  H23  108.24  3.000
 65P  H25  C56  C55  112.52  3.000
 65P  H24  C56  C55  109.93  3.000
 65P  H23  C56  C55  111.08  3.000
 65P  H28  C60  H27  107.80  3.000
 65P  H28  C60  H26  108.40  3.000
 65P  H27  C60  H26  107.94  3.000
 65P  H28  C60  C55  111.22  3.000
 65P  H27  C60  C55  110.21  3.000
 65P  H26  C60  C55  111.14  3.000
 65P  H31  C64  H30  108.15  3.000
 65P  H31  C64  H29  108.10  3.000
 65P  H30  C64  H29  106.81  3.000
 65P  H31  C64  C55  111.24  3.000
 65P  H30  C64  C55  110.34  3.000
 65P  H29  C64  C55  112.03  3.000
 65P  O71  C68  O69  123.82  3.000
 65P  O71  C68  C52  112.07  3.000
 65P  O69  C68  C52  124.07  3.000
 65P  H32  O71  C68  110.03  3.000
 65P  H8   C09  H7   107.24  3.000
 65P  H8   C09  C12  110.38  3.000
 65P  H7   C09  C12  110.58  3.000
 65P  H8   C09  N08  107.97  3.000
 65P  H7   C09  N08  108.12  3.000
 65P  C12  C09  N08  112.37  3.000
 65P  H6   C01  H5   107.51  3.000
 65P  H6   C01  H4   108.30  3.000
 65P  H5   C01  H4   106.94  3.000
 65P  H6   C01  C05  109.11  3.000
 65P  H5   C01  C05  113.21  3.000
 65P  H4   C01  C05  111.59  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
 65P  CONST_01  C19  C17  C15  C13     0.00   0.0  0
 65P  CONST_02  C19  C21  C12  C13     0.00   0.0  0
 65P  CONST_03  C21  C19  C17  C15     0.00   0.0  0
 65P  CONST_04  C21  C12  C13  C15     0.00   0.0  0
 65P  CONST_05  C12  C21  C19  C17     0.00   0.0  0
 65P  CONST_06  C12  C13  C15  C17     0.00   0.0  0
 65P  CONST_07  C45  C46  C29  C28   180.00   0.0  0
 65P  CONST_08  C32  C30  C29  C28   180.00   0.0  0
 65P  CONST_09  N06  C05  C51  C28     0.00   0.0  0
 65P  CONST_10  C23  C25  C27  C28   180.00   0.0  0
 65P  CONST_11  N06  C07  C27  C28     0.00   0.0  0
 65P  CONST_12  N08  C07  C27  C28   180.00   0.0  0
 65P  CONST_13  C29  C28  C51  C05   180.00   0.0  0
 65P  CONST_14  C27  C28  C51  C05     0.00   0.0  0
 65P  CONST_15  C27  C07  N06  C05     0.00   0.0  0
 65P  CONST_16  N08  C07  N06  C05   180.00   0.0  0
 65P  CONST_17  C25  C27  C07  N06   180.00   0.0  0
 65P  CONST_18  C23  N08  C07  N06   180.00   0.0  0
 65P  CONST_19  C29  C28  C27  C07   180.00   0.0  0
 65P  CONST_20  C51  C28  C27  C07     0.00   0.0  0
 65P  CONST_21  C23  C25  C27  C07     0.00   0.0  0
 65P  CONST_22  C51  C05  N06  C07     0.00   0.0  0
 65P  CONST_23  C25  C23  N08  C07     0.00   0.0  0
 65P  CONST_24  C25  C27  C07  N08     0.00   0.0  0
 65P  CONST_25  C27  C25  C23  N08     0.00   0.0  0
 65P  CONST_26  C27  C07  N08  C23     0.00   0.0  0
 65P  CONST_27  C29  C28  C27  C25     0.00   0.0  0
 65P  CONST_28  C51  C28  C27  C25   180.00   0.0  0
 65P  CONST_31  C34  C45  C46  C29     0.00   0.0  0
 65P  CONST_32  C34  C32  C30  C29     0.00   0.0  0
 65P  CONST_33  C45  C46  C29  C30     0.00   0.0  0
 65P  CONST_35  C45  C34  C32  C30     0.00   0.0  0
 65P  CONST_36  C46  C45  C34  C32     0.00   0.0  0
 65P  CONST_37  C46  C29  C30  C32     0.00   0.0  0
 65P  CONST_39  F18  C17  C15  C13   180.00   0.0  0
 65P  CONST_40  F20  C19  C17  C15   180.00   0.0  0
 65P  CONST_41  C09  C12  C13  C15   180.00   0.0  0
 65P  CONST_42  F18  C17  C19  C21   180.00   0.0  0
 65P  CONST_43  C47  C46  C29  C28     0.00   0.0  0
 65P  CONST_44  C01  C05  C51  C28   180.00   0.0  0
 65P  CONST_45  C07  N06  C05  C01   180.00   0.0  0
 65P  CONST_46  C52  C51  C05  N06   180.00   0.0  0
 65P  CONST_47  C09  N08  C07  N06     0.00   0.0  0
 65P  CONST_48  C19  C21  C12  C09   180.00   0.0  0
 65P  CONST_49  C27  C07  N08  C09   180.00   0.0  0
 65P  CONST_50  C25  C23  N08  C09   180.00   0.0  0
 65P  CONST_51  F20  C19  C21  C12   180.00   0.0  0
 65P  CONST_52  C52  C51  C28  C27   180.00   0.0  0
 65P  CONST_53  C52  C51  C28  C29     0.00   0.0  0
 65P  CONST_54  C47  C46  C29  C30   180.00   0.0  0
 65P  CONST_55  C47  C46  C45  C34   180.00   0.0  0
 65P  CONST_56  C47  C46  C45  C42     0.00   0.0  0
 65P  CONST_57  H3   C21  C12  C13   180.00   0.0  0
 65P  CONST_58  H1   C13  C15  C17   180.00   0.0  0
 65P  CONST_59  H11  C30  C29  C28     0.00   0.0  0
 65P  CONST_60  H10  C25  C27  C28     0.00   0.0  0
 65P  CONST_61  H9   C23  N08  C07   180.00   0.0  0
 65P  CONST_62  H2   C15  C13  C12   180.00   0.0  0
 65P  CONST_63  H12  C32  C30  C29   180.00   0.0  0
 65P  CONST_64  H32  O71  C68  C52   180.00   0.0  0
 65P  Var_01    C39  C42  C45  C34   -15.50  30.0  1
 65P  Var_02    C39  C36  O35  C34    44.94  30.0  1
 65P  Var_03    C42  C39  C36  O35   -60.56  30.0  1
 65P  Var_04    C45  C42  C39  C36    44.69  30.0  1
 65P  Var_05    C45  C34  O35  C36   -13.57  30.0  1
 65P  Var_06    N08  C09  C12  C13   -81.42  30.0  2
 65P  Var_07    C12  C09  N08  C07    86.48  30.0  2
 65P  Var_08    H4   C01  C05  N06   108.84  30.0  2
 65P  Var_09    H19  C47  C46  C29  -132.51  30.0  2
 65P  Var_10    C60  C55  O54  C52  -179.08  30.0  3
 65P  Var_11    H26  C60  C55  O54    59.53  30.0  3
 65P  Var_12    H23  C56  C55  O54    55.29  30.0  3
 65P  Var_13    H29  C64  C55  O54    68.28  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 65P  chir_01  C52  C68  C51  O54  positiv

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
 65P  plan-1  C13  0.020
 65P  plan-1  C15  0.020
 65P  plan-1  C17  0.020
 65P  plan-1  C21  0.020
 65P  plan-1  C12  0.020
 65P  plan-1  F18  0.020
 65P  plan-1  C19  0.020
 65P  plan-1  F20  0.020
 65P  plan-1  H1   0.020
 65P  plan-1  H2   0.020
 65P  plan-1  H3   0.020
 65P  plan-1  C09  0.020
 65P  plan-2  C28  0.020
 65P  plan-2  C05  0.020
 65P  plan-2  N06  0.020
 65P  plan-2  C07  0.020
 65P  plan-2  N08  0.020
 65P  plan-2  C23  0.020
 65P  plan-2  C25  0.020
 65P  plan-2  C27  0.020
 65P  plan-2  C29  0.020
 65P  plan-2  C51  0.020
 65P  plan-2  C52  0.020
 65P  plan-2  H9   0.020
 65P  plan-2  H10  0.020
 65P  plan-2  C09  0.020
 65P  plan-2  C01  0.020
 65P  plan-3  C28  0.020
 65P  plan-3  C29  0.020
 65P  plan-3  C30  0.020
 65P  plan-3  C32  0.020
 65P  plan-3  C34  0.020
 65P  plan-3  O35  0.020
 65P  plan-3  C42  0.020
 65P  plan-3  C45  0.020
 65P  plan-3  C46  0.020
 65P  plan-3  C47  0.020
 65P  plan-3  H11  0.020
 65P  plan-3  H12  0.020
 65P  plan-4  C52  0.020
 65P  plan-4  C68  0.020
 65P  plan-4  O69  0.020
 65P  plan-4  O71  0.020
 65P  plan-4  H32  0.020

