# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 08:02:54 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 1-[(1~{R})-1-[1-[2,2-bis(fluoranyl)propyl]piperidin-4-yl]ethyl]-~{N}-[(4-methoxy-6-methyl-2-oxidanylidene-3~{H}-pyridin-3-yl)methyl]-2-methyl-indole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=CC(=NC(=O)[C@H]1CNC(=O)c2c(C)n([C@H](C)C3CCN(CC3)CC(C)(F)F)c4ccccc24)C
#
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
 74D  74D  1-[(1~{R})-1-[1-[2,2-bis(fluoranyl)propyl]piperidin-4-yl]ethyl]-~{N}-[(4-methoxy-6-methyl-2-oxidanylidene-3~{H}-pyridin-3-yl)methyl]-2-methyl-indole-3-carboxamide  ligand  73  37  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_74D
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
 74D  CBK  C  CH3   0  -0.764  -6.8802   4.2904  -0.1581
 74D  CBH  C  CT    0   0.741  -6.8403   2.8219  -0.4878
 74D  FBI  F  F     0  -0.358  -8.0348   2.2424  -0.1405
 74D  FBJ  F  F     0  -0.359  -6.7532   2.6611  -1.8492
 74D  CBG  C  CH2   0  -0.396  -5.7080   2.0602   0.1747
 74D  NBD  N  NT    0  -0.401  -5.7323   0.6570  -0.1740
 74D  CBE  C  CH2   0  -0.329  -5.9309  -0.2425   0.9473
 74D  CBF  C  CH2   0  -0.438  -4.6819  -0.4303   1.8062
 74D  CBC  C  CH2   0  -0.327  -4.6241   0.2201  -1.0029
 74D  CBB  C  CH2   0  -0.433  -3.3161   0.0425  -0.2334
 74D  CBA  C  CH1   0  -0.240  -3.4991  -0.9014   0.9567
 74D  CAY  C  CH1   0  -0.108  -2.2210  -0.9927   1.8064
 74D  CAZ  C  CH3   0  -0.666  -2.2937  -1.9864   2.9608
 74D  NAQ  N  NR5   0  -0.580  -1.0430  -1.2416   0.9770
 74D  CAP  C  CR5   0   0.359  -0.0208  -0.3551   0.7838
 74D  CAX  C  CH3   0  -0.760   0.0259   0.9545   1.4876
 74D  CAR  C  CR56  0   0.348  -0.8080  -2.3749   0.2306
 74D  CAT  C  CR16  0  -0.306  -1.5704  -3.5330   0.0738
 74D  CAU  C  CR16  0  -0.281  -1.0920  -4.5166  -0.7714
 74D  CAV  C  CR16  0  -0.264   0.1150  -4.3543  -1.4623
 74D  CAW  C  CR16  0  -0.395   0.8677  -3.2060  -1.3123
 74D  CAS  C  CR56  0   0.113   0.4165  -2.2013  -0.4480
 74D  CAN  C  CR5   0  -0.215   0.9016  -0.9020  -0.0831
 74D  CAM  C  C     0   0.466   2.1297  -0.2343  -0.5299
 74D  OAO  O  O     0  -0.489   2.2120   0.9768  -0.6923
 74D  NAL  N  NH1   0  -0.642   3.1782  -1.0587  -0.7821
 74D  CAK  C  CH2   0  -0.281   4.4735  -0.5596  -1.1293
 74D  CAC  C  CH1   0  -0.540   5.4035  -0.3394   0.1080
 74D  CAD  C  C     0   0.495   4.7106   0.5339   1.1355
 74D  OAH  O  O     0  -0.430   3.9473   0.0319   1.9341
 74D  NAE  N  N     0  -0.463   4.9232   1.8946   1.1299
 74D  CAF  C  C     0   0.267   5.9587   2.3548   0.5001
 74D  CAG  C  CH3   0  -0.734   6.2004   3.8275   0.5318
 74D  CAA  C  C1    0  -0.475   6.9270   1.5612  -0.2136
 74D  CAB  C  C     0   0.508   6.6838   0.2445  -0.3811
 74D  OAI  O  O2    0  -0.431   7.4449  -0.6247  -1.0184
 74D  CAJ  C  CH3   0  -0.442   8.6615  -0.1655  -1.5976
 74D  H1   H  HCH3  0   0.261  -7.7124   4.7817  -0.6625
 74D  H2   H  HCH3  0   0.250  -6.9942   4.4350   0.9154
 74D  H3   H  HCH3  0   0.250  -5.9549   4.7755  -0.4670
 74D  H4   H  HCH2  0   0.249  -4.7666   2.5409  -0.1131
 74D  H5   H  HCH2  0   0.252  -5.7916   2.2102   1.2558
 74D  H7   H  HCH2  0   0.244  -6.7609   0.1208   1.5552
 74D  H8   H  HCH2  0   0.229  -6.2407  -1.2161   0.5515
 74D  H9   H  HCH2  0   0.219  -4.4207   0.5155   2.2968
 74D  H10  H  HCH2  0   0.243  -4.9025  -1.1461   2.6010
 74D  H11  H  HCH2  0   0.229  -4.8986  -0.7357  -1.4631
 74D  H12  H  HCH2  0   0.244  -4.4895   0.9282  -1.8216
 74D  H13  H  HCH2  0   0.241  -2.5538  -0.3369  -0.9177
 74D  H14  H  HCH2  0   0.217  -2.9624   1.0170   0.1262
 74D  H15  H  HCH1  0   0.227  -3.7493  -1.8960   0.5670
 74D  H16  H  HCH1  0   0.267  -2.0712  -0.0033   2.2423
 74D  H17  H  HCH3  0   0.232  -2.5193  -2.9996   2.6301
 74D  H18  H  HCH3  0   0.247  -1.3476  -2.0075   3.5019
 74D  H19  H  HCH3  0   0.248  -3.0665  -1.6913   3.6686
 74D  H20  H  HCH3  0   0.255  -0.1392   0.8391   2.5594
 74D  H21  H  HCH3  0   0.281   0.9930   1.4243   1.3456
 74D  H22  H  HCH3  0   0.258  -0.7363   1.6388   1.1091
 74D  H23  H  HCR6  0   0.261  -2.5105  -3.6787   0.5856
 74D  H24  H  HCR6  0   0.252  -1.6668  -5.4239  -0.9031
 74D  H25  H  HCR6  0   0.250   0.4597  -5.1370  -2.1253
 74D  H26  H  HCR6  0   0.244   1.7867  -3.0921  -1.8723
 74D  H27  H  HNH1  0   0.403   3.1263  -2.0094  -0.4529
 74D  H28  H  HCH2  0   0.283   4.9619  -1.2737  -1.7911
 74D  H29  H  HCH2  0   0.268   4.3623   0.3773  -1.6721
 74D  H30  H  HCH1  0   0.315   5.5896  -1.3177   0.5597
 74D  H31  H  HCH3  0   0.258   5.3781   4.3547   1.0085
 74D  H32  H  HCH3  0   0.267   7.1221   4.0405   1.0783
 74D  H33  H  HCH3  0   0.260   6.3421   4.2126  -0.4793
 74D  H34  H  H     0   0.288   7.8036   2.0566  -0.6065
 74D  H35  H  HCH3  0   0.245   8.4716   0.5872  -2.3644
 74D  H36  H  HCH3  0   0.244   9.3244   0.2507  -0.8376
 74D  H37  H  HCH3  0   0.271   9.1322  -1.0327  -2.0506

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
 74D  CAV  CAU  aromatic  1.400  0.020  1.400
 74D  CAV  CAW  aromatic  1.381  0.020  1.381
 74D  CAU  CAT  aromatic  1.382  0.020  1.382
 74D  FBI  CBH  single    1.372  0.020  1.372
 74D  CAW  CAS  aromatic  1.400  0.020  1.400
 74D  CBE  CBF  single    1.527  0.020  1.527
 74D  CBE  NBD  single    1.451  0.020  1.451
 74D  CBG  CBH  single    1.517  0.020  1.517
 74D  CBG  NBD  single    1.446  0.020  1.446
 74D  CBF  CBA  single    1.531  0.020  1.531
 74D  CAT  CAR  aromatic  1.395  0.020  1.395
 74D  CBH  FBJ  single    1.374  0.020  1.374
 74D  CBH  CBK  single    1.506  0.020  1.506
 74D  NBD  CBC  single    1.451  0.020  1.451
 74D  CAS  CAR  aromatic  1.411  0.020  1.411
 74D  CAS  CAN  aromatic  1.434  0.020  1.434
 74D  OAH  CAD  double    1.213  0.020  1.213
 74D  CAR  NAQ  aromatic  1.377  0.020  1.377
 74D  OAO  CAM  double    1.225  0.020  1.225
 74D  CAK  NAL  single    1.431  0.020  1.431
 74D  CAK  CAC  single    1.563  0.020  1.563
 74D  CAM  CAN  single    1.468  0.020  1.468
 74D  CAM  NAL  single    1.357  0.020  1.357
 74D  CAN  CAP  aromatic  1.379  0.020  1.379
 74D  CBA  CAY  single    1.537  0.020  1.537
 74D  CBA  CBB  single    1.530  0.020  1.530
 74D  NAQ  CAP  aromatic  1.367  0.020  1.367
 74D  NAQ  CAY  single    1.462  0.020  1.462
 74D  CAD  CAC  single    1.516  0.020  1.516
 74D  CAD  NAE  single    1.377  0.020  1.377
 74D  CAP  CAX  single    1.487  0.020  1.487
 74D  CBC  CBB  single    1.528  0.020  1.528
 74D  CAC  CAB  single    1.490  0.020  1.490
 74D  CAY  CAZ  single    1.525  0.020  1.525
 74D  NAE  CAF  double    1.296  0.020  1.296
 74D  CAB  OAI  single    1.319  0.020  1.319
 74D  CAB  CAA  double    1.349  0.020  1.349
 74D  OAI  CAJ  single    1.423  0.020  1.423
 74D  CAF  CAA  single    1.441  0.020  1.441
 74D  CAF  CAG  single    1.493  0.020  1.493
 74D  CBK  H1   single    0.970  0.020  1.090
 74D  CBK  H2   single    0.970  0.020  1.090
 74D  CBK  H3   single    0.970  0.020  1.090
 74D  CBG  H4   single    0.970  0.020  1.090
 74D  CBG  H5   single    0.970  0.020  1.090
 74D  CBE  H7   single    0.970  0.020  1.090
 74D  CBE  H8   single    0.970  0.020  1.090
 74D  CBF  H9   single    0.970  0.020  1.090
 74D  CBF  H10  single    0.970  0.020  1.090
 74D  CBC  H11  single    0.970  0.020  1.090
 74D  CBC  H12  single    0.970  0.020  1.090
 74D  CBB  H13  single    0.970  0.020  1.090
 74D  CBB  H14  single    0.970  0.020  1.090
 74D  CBA  H15  single    0.970  0.020  1.090
 74D  CAY  H16  single    0.970  0.020  1.090
 74D  CAZ  H17  single    0.970  0.020  1.090
 74D  CAZ  H18  single    0.970  0.020  1.090
 74D  CAZ  H19  single    0.970  0.020  1.090
 74D  CAX  H20  single    0.970  0.020  1.090
 74D  CAX  H21  single    0.970  0.020  1.090
 74D  CAX  H22  single    0.970  0.020  1.090
 74D  CAT  H23  single    0.930  0.020  1.080
 74D  CAU  H24  single    0.930  0.020  1.080
 74D  CAV  H25  single    0.930  0.020  1.080
 74D  CAW  H26  single    0.930  0.020  1.080
 74D  NAL  H27  single    0.860  0.020  1.020
 74D  CAK  H28  single    0.970  0.020  1.090
 74D  CAK  H29  single    0.970  0.020  1.090
 74D  CAC  H30  single    0.970  0.020  1.090
 74D  CAG  H31  single    0.970  0.020  1.090
 74D  CAG  H32  single    0.970  0.020  1.090
 74D  CAG  H33  single    0.970  0.020  1.090
 74D  CAA  H34  single    0.930  0.020  1.080
 74D  CAJ  H35  single    0.970  0.020  1.090
 74D  CAJ  H36  single    0.970  0.020  1.090
 74D  CAJ  H37  single    0.970  0.020  1.090

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
 74D  H3   CBK  H2   108.01  3.000
 74D  H3   CBK  H1   108.45  3.000
 74D  H2   CBK  H1   108.44  3.000
 74D  H3   CBK  CBH  110.47  3.000
 74D  H2   CBK  CBH  110.37  3.000
 74D  H1   CBK  CBH  111.01  3.000
 74D  CBG  CBH  FBJ  109.07  3.000
 74D  FBJ  CBH  FBI  104.86  3.000
 74D  CBG  CBH  FBI  109.10  3.000
 74D  FBJ  CBH  CBK  109.44  3.000
 74D  CBG  CBH  CBK  114.45  3.000
 74D  FBI  CBH  CBK  109.47  3.000
 74D  H5   CBG  H4   105.37  3.000
 74D  H5   CBG  NBD  111.70  3.000
 74D  H4   CBG  NBD  112.14  3.000
 74D  H5   CBG  CBH  107.79  3.000
 74D  H4   CBG  CBH  107.84  3.000
 74D  NBD  CBG  CBH  111.67  3.000
 74D  CBC  NBD  CBE  111.05  3.000
 74D  CBC  NBD  CBG  114.64  3.000
 74D  CBE  NBD  CBG  114.68  3.000
 74D  H8   CBE  H7   106.38  3.000
 74D  H8   CBE  CBF  108.97  3.000
 74D  H7   CBE  CBF  110.47  3.000
 74D  H8   CBE  NBD  108.08  3.000
 74D  H7   CBE  NBD  109.16  3.000
 74D  CBF  CBE  NBD  113.51  3.000
 74D  H10  CBF  H9   106.72  3.000
 74D  H10  CBF  CBA  110.99  3.000
 74D  H9   CBF  CBA  109.24  3.000
 74D  H10  CBF  CBE  108.95  3.000
 74D  H9   CBF  CBE  109.89  3.000
 74D  CBA  CBF  CBE  110.95  3.000
 74D  H12  CBC  H11  106.38  3.000
 74D  H12  CBC  CBB  110.36  3.000
 74D  H11  CBC  CBB  108.94  3.000
 74D  H12  CBC  NBD  109.12  3.000
 74D  H11  CBC  NBD  108.13  3.000
 74D  CBB  CBC  NBD  113.64  3.000
 74D  H14  CBB  H13  106.78  3.000
 74D  H14  CBB  CBA  109.36  3.000
 74D  H13  CBB  CBA  110.88  3.000
 74D  H14  CBB  CBC  109.74  3.000
 74D  H13  CBB  CBC  108.80  3.000
 74D  CBA  CBB  CBC  111.17  3.000
 74D  H15  CBA  CAY  109.39  3.000
 74D  H15  CBA  CBB  108.07  3.000
 74D  CAY  CBA  CBB  111.54  3.000
 74D  H15  CBA  CBF  107.45  3.000
 74D  CBB  CBA  CBF  109.53  3.000
 74D  CAY  CBA  CBF  110.73  3.000
 74D  H16  CAY  NAQ  105.68  3.000
 74D  H16  CAY  CAZ  107.15  3.000
 74D  NAQ  CAY  CAZ  110.91  3.000
 74D  H16  CAY  CBA  106.32  3.000
 74D  CAZ  CAY  CBA  114.68  3.000
 74D  NAQ  CAY  CBA  111.50  3.000
 74D  H19  CAZ  H18  107.38  3.000
 74D  H19  CAZ  H17  107.60  3.000
 74D  H18  CAZ  H17  108.20  3.000
 74D  H19  CAZ  CAY  110.45  3.000
 74D  H18  CAZ  CAY  110.30  3.000
 74D  H17  CAZ  CAY  112.71  3.000
 74D  CAR  NAQ  CAP  109.24  3.000
 74D  CAP  NAQ  CAY  124.92  3.000
 74D  CAR  NAQ  CAY  125.80  3.000
 74D  CAN  CAP  CAX  128.73  3.000
 74D  CAX  CAP  NAQ  121.84  3.000
 74D  CAN  CAP  NAQ  109.38  3.000
 74D  H22  CAX  H21  107.79  3.000
 74D  H22  CAX  H20  107.54  3.000
 74D  H21  CAX  H20  108.03  3.000
 74D  H22  CAX  CAP  111.46  3.000
 74D  H21  CAX  CAP  110.33  3.000
 74D  H20  CAX  CAP  111.54  3.000
 74D  CAS  CAR  CAT  121.49  3.000
 74D  CAS  CAR  NAQ  107.91  3.000
 74D  CAT  CAR  NAQ  130.60  3.000
 74D  H23  CAT  CAU  119.66  3.000
 74D  H23  CAT  CAR  122.29  3.000
 74D  CAU  CAT  CAR  118.05  3.000
 74D  H24  CAU  CAV  119.68  3.000
 74D  H24  CAU  CAT  119.16  3.000
 74D  CAV  CAU  CAT  121.16  3.000
 74D  H25  CAV  CAW  119.62  3.000
 74D  H25  CAV  CAU  119.54  3.000
 74D  CAW  CAV  CAU  120.84  3.000
 74D  H26  CAW  CAS  121.17  3.000
 74D  H26  CAW  CAV  119.61  3.000
 74D  CAS  CAW  CAV  119.22  3.000
 74D  CAN  CAS  CAW  134.29  3.000
 74D  CAN  CAS  CAR  106.42  3.000
 74D  CAW  CAS  CAR  119.23  3.000
 74D  CAM  CAN  CAS  128.15  3.000
 74D  CAM  CAN  CAP  124.80  3.000
 74D  CAS  CAN  CAP  107.04  3.000
 74D  NAL  CAM  OAO  121.61  3.000
 74D  NAL  CAM  CAN  115.25  3.000
 74D  OAO  CAM  CAN  123.13  3.000
 74D  H27  NAL  CAK  117.07  3.000
 74D  H27  NAL  CAM  118.21  3.000
 74D  CAK  NAL  CAM  122.17  3.000
 74D  H29  CAK  H28  107.89  3.000
 74D  H29  CAK  CAC  109.52  3.000
 74D  H28  CAK  CAC  107.84  3.000
 74D  H29  CAK  NAL  109.20  3.000
 74D  H28  CAK  NAL  108.95  3.000
 74D  CAC  CAK  NAL  113.30  3.000
 74D  H30  CAC  CAB  109.88  3.000
 74D  H30  CAC  CAD  108.25  3.000
 74D  CAB  CAC  CAD  112.93  3.000
 74D  H30  CAC  CAK  107.59  3.000
 74D  CAB  CAC  CAK  107.85  3.000
 74D  CAD  CAC  CAK  110.22  3.000
 74D  NAE  CAD  OAH  120.57  3.000
 74D  NAE  CAD  CAC  119.72  3.000
 74D  OAH  CAD  CAC  119.68  3.000
 74D  CAF  NAE  CAD  118.43  3.000
 74D  CAA  CAF  CAG  116.42  3.000
 74D  CAG  CAF  NAE  117.99  3.000
 74D  CAA  CAF  NAE  125.58  3.000
 74D  H33  CAG  H32  106.56  3.000
 74D  H33  CAG  H31  109.48  3.000
 74D  H32  CAG  H31  108.92  3.000
 74D  H33  CAG  CAF  110.46  3.000
 74D  H32  CAG  CAF  109.85  3.000
 74D  H31  CAG  CAF  111.43  3.000
 74D  H34  CAA  CAB  123.24  3.000
 74D  H34  CAA  CAF  118.21  3.000
 74D  CAB  CAA  CAF  118.54  3.000
 74D  OAI  CAB  CAA  126.79  3.000
 74D  CAA  CAB  CAC  119.77  3.000
 74D  OAI  CAB  CAC  113.33  3.000
 74D  CAJ  OAI  CAB  118.49  3.000
 74D  H37  CAJ  H36  109.38  3.000
 74D  H37  CAJ  H35  109.46  3.000
 74D  H36  CAJ  H35  109.40  3.000
 74D  H37  CAJ  OAI  106.42  3.000
 74D  H36  CAJ  OAI  111.04  3.000
 74D  H35  CAJ  OAI  111.08  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
 74D  CONST_01  CAU  CAT  CAR  NAQ   180.00   0.0  0
 74D  CONST_02  CAW  CAS  CAR  NAQ   180.00   0.0  0
 74D  CONST_03  CAN  CAS  CAR  NAQ     0.00   0.0  0
 74D  CONST_04  CAS  CAN  CAP  NAQ     0.00   0.0  0
 74D  CONST_05  CAW  CAS  CAN  CAP   180.00   0.0  0
 74D  CONST_06  CAR  CAS  CAN  CAP     0.00   0.0  0
 74D  CONST_07  CAT  CAR  NAQ  CAP   180.00   0.0  0
 74D  CONST_08  CAS  CAR  NAQ  CAP     0.00   0.0  0
 74D  CONST_09  CAV  CAU  CAT  CAR     0.00   0.0  0
 74D  CONST_10  CAV  CAW  CAS  CAR     0.00   0.0  0
 74D  CONST_11  CAN  CAP  NAQ  CAR     0.00   0.0  0
 74D  CONST_12  CAW  CAV  CAU  CAT     0.00   0.0  0
 74D  CONST_13  CAW  CAS  CAR  CAT     0.00   0.0  0
 74D  CONST_14  CAN  CAS  CAR  CAT   180.00   0.0  0
 74D  CONST_15  CAS  CAW  CAV  CAU     0.00   0.0  0
 74D  CONST_16  CAS  CAR  CAT  CAU     0.00   0.0  0
 74D  CONST_17  CAN  CAS  CAW  CAV   180.00   0.0  0
 74D  CONST_18  CAT  CAR  NAQ  CAY     0.00   0.0  0
 74D  CONST_19  CAS  CAR  NAQ  CAY   180.00   0.0  0
 74D  CONST_20  CAN  CAP  NAQ  CAY   180.00   0.0  0
 74D  CONST_21  CAM  CAN  CAP  NAQ   180.00   0.0  0
 74D  CONST_22  CAS  CAN  CAP  CAX   180.00   0.0  0
 74D  CONST_23  CAR  NAQ  CAP  CAX   180.00   0.0  0
 74D  CONST_24  CAM  CAN  CAS  CAR   180.00   0.0  0
 74D  CONST_25  CAM  CAN  CAS  CAW     0.00   0.0  0
 74D  CONST_26  H23  CAT  CAR  NAQ     0.00   0.0  0
 74D  CONST_27  H24  CAU  CAT  CAR   180.00   0.0  0
 74D  CONST_28  H26  CAW  CAS  CAR   180.00   0.0  0
 74D  CONST_29  H25  CAV  CAU  CAT   180.00   0.0  0
 74D  CONST_30  CAK  NAL  CAM  CAN   180.00   0.0  0
 74D  CONST_31  H27  NAL  CAM  CAN     0.00   0.0  0
 74D  CONST_32  CAK  NAL  CAM  OAO     0.00   0.0  0
 74D  Var_01    CBA  CBF  CBE  NBD   -55.38  30.0  1
 74D  Var_02    CBA  CBB  CBC  NBD    54.61  30.0  1
 74D  Var_03    CBB  CBC  NBD  CBE   -55.18  30.0  1
 74D  Var_04    CBC  NBD  CBE  CBF    55.60  30.0  1
 74D  Var_05    CAF  CAA  CAB  CAC     3.08  30.0  1
 74D  Var_06    CAA  CAF  NAE  CAD     0.21  30.0  1
 74D  Var_07    CAB  CAA  CAF  NAE     7.77  30.0  1
 74D  Var_08    CBE  NBD  CBG  CBH  -117.69  30.0  3
 74D  Var_09    OAO  CAM  CAN  CAP   -33.14  30.0  2
 74D  Var_10    H20  CAX  CAP  NAQ    49.38  30.0  2
 74D  Var_11    H31  CAG  CAF  NAE    -6.58  30.0  3
 74D  Var_12    NBD  CBG  CBH  CBK   179.56  30.0  2
 74D  Var_13    CAC  CAK  NAL  CAM    91.20  30.0  1
 74D  Var_14    H35  CAJ  OAI  CAB   -61.85  30.0  3
 74D  Var_15    H1   CBK  CBH  FBI   -57.21  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
 74D  chir_01  CBA  CBF  CAY  CBB  positiv
 74D  chir_02  CAY  NAQ  CBA  CAZ  negativ
 74D  chir_03  CAC  CAK  CAD  CAB  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
 74D  plan-1  CAN  0.020
 74D  plan-1  CAM  0.020
 74D  plan-1  OAO  0.020
 74D  plan-1  NAL  0.020
 74D  plan-1  CAK  0.020
 74D  plan-1  H27  0.020
 74D  plan-2  CAY  0.020
 74D  plan-2  NAQ  0.020
 74D  plan-2  CAP  0.020
 74D  plan-2  CAX  0.020
 74D  plan-2  CAR  0.020
 74D  plan-2  CAT  0.020
 74D  plan-2  CAU  0.020
 74D  plan-2  CAV  0.020
 74D  plan-2  CAW  0.020
 74D  plan-2  CAS  0.020
 74D  plan-2  CAN  0.020
 74D  plan-2  CAM  0.020
 74D  plan-2  H23  0.020
 74D  plan-2  H24  0.020
 74D  plan-2  H25  0.020
 74D  plan-2  H26  0.020
 74D  plan-3  CAC  0.020
 74D  plan-3  CAD  0.020
 74D  plan-3  OAH  0.020
 74D  plan-3  NAE  0.020

