# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 25 01:45:40 2021
#   Inital geometry file: a 198 line input string
#   Ligand name: tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34
#
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
 X74  X74  'tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate'  ligand  83  42  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X74
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
 X74  C01  C  CH3   0  -0.654  -36.7991  -11.3378  84.0756
 X74  C02  C  CT    0   0.172  -36.3146  -12.7134  84.5043
 X74  C03  C  CH3   0  -0.671  -37.1452  -13.8008  83.8328
 X74  C04  C  CH3   0  -0.682  -34.8382  -12.8878  84.1745
 X74  C06  C  C     0   0.681  -35.8843  -13.6274  86.7166
 X74  C09  C  CH1   0  -0.075  -35.9859  -15.9202  87.5905
 X74  C10  C  CH2   0  -0.583  -37.1123  -16.6630  88.3070
 X74  C12  C  CH1   0  -0.522  -37.8254  -19.1696  87.1735
 X74  C13  C  CH2   0  -0.490  -38.6833  -19.8865  86.1262
 X74  C14  C  CR6   0   0.118  -38.3857  -21.3617  86.0615
 X74  C15  C  CR16  0  -0.301  -37.1618  -21.8188  85.5742
 X74  C16  C  CR16  0  -0.247  -36.8891  -23.1773  85.5038
 X74  C17  C  CR16  0  -0.268  -37.8393  -24.1028  85.9183
 X74  C18  C  CR16  0  -0.237  -39.0589  -23.6582  86.4082
 X74  C19  C  CR16  0  -0.301  -39.3255  -22.2968  86.4847
 X74  C20  C  C     0   0.602  -38.0256  -19.7899  88.5502
 X74  C23  C  CH2   0  -0.299  -36.8934  -20.9404  90.4052
 X74  C24  C  CH2   0  -0.449  -37.6254  -22.2746  90.4886
 X74  C25  C  CH2   0  -0.522  -37.1250  -23.3350  89.5102
 X74  C26  C  CR6   0   0.038  -35.6868  -23.7220  89.7043
 X74  C27  C  CR16  0  -0.206  -34.7318  -23.5557  88.7092
 X74  C28  C  CR16  0  -0.332  -33.4237  -23.9545  88.9436
 X74  C29  C  CR16  0  -0.077  -33.1081  -24.4993  90.1771
 X74  C31  C  CR16  0  -0.096  -35.2523  -24.2872  90.9032
 X74  C32  C  CH2   0  -0.499  -35.1687  -16.7792  86.6220
 X74  C33  C  CR6   0   0.074  -34.4811  -17.9875  87.1992
 X74  C34  C  CR66  0   0.086  -34.1385  -19.0831  86.3449
 X74  C35  C  CR16  0  -0.329  -34.3956  -19.0769  84.9509
 X74  C36  C  CR16  0  -0.250  -34.0585  -20.1431  84.1602
 X74  C37  C  CR16  0  -0.256  -33.4489  -21.2829  84.7184
 X74  C38  C  CR16  0  -0.312  -33.1811  -21.3204  86.0586
 X74  C39  C  CR66  0   0.093  -33.5081  -20.2310  86.8992
 X74  C40  C  CR16  0  -0.330  -33.2112  -20.2666  88.2825
 X74  C41  C  CR16  0  -0.256  -33.5167  -19.1985  89.0758
 X74  C42  C  CR16  0  -0.341  -34.1489  -18.0629  88.5291
 X74  N08  N  NH1   0  -0.626  -36.5392  -14.7923  86.8696
 X74  N22  N  NH1   0  -0.620  -36.9220  -20.3208  89.0944
 X74  N30  N  N     0  -0.402  -34.0049  -24.6649  91.1443
 X74  O05  O  O2    0  -0.519  -36.5440  -12.7374  85.9452
 X74  O07  O  O     0  -0.483  -34.8368  -13.3550  87.2632
 X74  O21  O  O     0  -0.478  -39.1159  -19.7896  89.0987
 X74  S11  S  S2    0   0.008  -38.3447  -17.4239  87.2060
 X74  H1   H  HCH3  0   0.239  -37.8531  -11.1976  84.3193
 X74  H2   H  HCH3  0   0.239  -36.2234  -10.5473  84.5586
 X74  H3   H  HCH3  0   0.231  -36.6887  -11.2252  82.9973
 X74  H4   H  HCH3  0   0.226  -36.8043  -14.8037  84.0932
 X74  H5   H  HCH3  0   0.243  -38.2005  -13.7109  84.0946
 X74  H6   H  HCH3  0   0.246  -37.0627  -13.7086  82.7493
 X74  H7   H  HCH3  0   0.234  -34.4661  -13.8813  84.4338
 X74  H8   H  HCH3  0   0.248  -34.7011  -12.7674  83.0996
 X74  H9   H  HCH3  0   0.245  -34.2196  -12.1437  84.6759
 X74  H10  H  HCH1  0   0.276  -35.3401  -15.5121  88.3703
 X74  H11  H  HCH2  0   0.307  -37.6533  -15.9587  88.9398
 X74  H12  H  HCH2  0   0.290  -36.7038  -17.4280  88.9662
 X74  H13  H  HCH1  0   0.291  -36.7779  -19.2230  86.8721
 X74  H14  H  HCH2  0   0.276  -38.4902  -19.4254  85.1549
 X74  H15  H  HCH2  0   0.266  -39.7397  -19.7294  86.3519
 X74  H16  H  HCR6  0   0.255  -36.4169  -21.1106  85.2280
 X74  H17  H  HCR6  0   0.254  -35.9348  -23.5144  85.1188
 X74  H18  H  HCR6  0   0.255  -37.6272  -25.1625  85.8607
 X74  H19  H  HCR6  0   0.254  -39.8050  -24.3707  86.7362
 X74  H20  H  HCR6  0   0.249  -40.2783  -21.9578  86.8729
 X74  H21  H  HCH2  0   0.246  -35.8421  -21.0687  90.6645
 X74  H22  H  HCH2  0   0.256  -37.3158  -20.2514  91.1393
 X74  H23  H  HCH2  0   0.247  -38.6903  -22.1158  90.3155
 X74  H24  H  HCH2  0   0.237  -37.5318  -22.6345  91.5167
 X74  H25  H  HCH2  0   0.265  -37.2760  -22.9942  88.4847
 X74  H26  H  HCH2  0   0.255  -37.7526  -24.2237  89.6190
 X74  H27  H  HCR6  0   0.261  -35.0178  -23.1314  87.7529
 X74  H28  H  HCR6  0   0.276  -32.6587  -23.8527  88.1857
 X74  H29  H  HCR6  0   0.263  -32.0946  -24.8188  90.3926
 X74  H30  H  HCR6  0   0.255  -35.9640  -24.4452  91.7089
 X74  H31  H  HCH2  0   0.283  -34.4171  -16.1364  86.1511
 X74  H32  H  HCH2  0   0.237  -35.8427  -17.0788  85.8160
 X74  H33  H  HCR6  0   0.255  -34.8573  -18.2159  84.4884
 X74  H34  H  HCR6  0   0.264  -34.2649  -20.1100  83.0985
 X74  H35  H  HCR6  0   0.262  -33.1918  -22.1226  84.0863
 X74  H36  H  HCR6  0   0.265  -32.7017  -22.1883  86.4945
 X74  H37  H  HCR6  0   0.262  -32.7360  -21.1456  88.6995
 X74  H38  H  HCR6  0   0.265  -33.2833  -19.2167  90.1322
 X74  H39  H  HCR6  0   0.265  -34.3694  -17.2405  89.1972
 X74  H40  H  HNH1  0   0.402  -37.3924  -14.9396  86.3509
 X74  H41  H  HNH1  0   0.395  -36.0572  -20.2745  88.5810

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
 X74  C01  C02  single    1.520  0.020  1.520
 X74  C04  C02  single    1.523  0.020  1.523
 X74  C03  C02  single    1.524  0.020  1.524
 X74  C02  O05  single    1.459  0.020  1.459
 X74  C16  C15  aromatic  1.387  0.020  1.387
 X74  C16  C17  aromatic  1.390  0.020  1.390
 X74  C15  C14  aromatic  1.394  0.020  1.394
 X74  C17  C18  aromatic  1.387  0.020  1.387
 X74  C36  C35  aromatic  1.369  0.020  1.369
 X74  C36  C37  aromatic  1.408  0.020  1.408
 X74  O05  C06  single    1.350  0.020  1.350
 X74  C35  C34  aromatic  1.418  0.020  1.418
 X74  C37  C38  aromatic  1.367  0.020  1.367
 X74  C14  C19  aromatic  1.392  0.020  1.392
 X74  C14  C13  single    1.506  0.020  1.506
 X74  C18  C19  aromatic  1.389  0.020  1.389
 X74  C06  N08  single    1.345  0.020  1.345
 X74  C06  O07  double    1.213  0.020  1.213
 X74  S11  C12  single    1.822  0.020  1.822
 X74  S11  C10  single    1.819  0.020  1.819
 X74  N08  C09  single    1.448  0.020  1.448
 X74  C38  C39  aromatic  1.414  0.020  1.414
 X74  C32  C33  single    1.505  0.020  1.505
 X74  C32  C09  single    1.531  0.020  1.531
 X74  C34  C39  aromatic  1.422  0.020  1.422
 X74  C34  C33  aromatic  1.431  0.020  1.431
 X74  C13  C12  single    1.532  0.020  1.532
 X74  C12  C20  single    1.523  0.020  1.523
 X74  C28  C27  aromatic  1.388  0.020  1.388
 X74  C28  C29  aromatic  1.385  0.020  1.385
 X74  C39  C40  aromatic  1.415  0.020  1.415
 X74  C27  C26  aromatic  1.389  0.020  1.389
 X74  C33  C42  aromatic  1.373  0.020  1.373
 X74  C09  C10  single    1.528  0.020  1.528
 X74  C20  N22  single    1.340  0.020  1.340
 X74  C20  O21  double    1.221  0.020  1.221
 X74  C29  N30  aromatic  1.329  0.020  1.329
 X74  N22  C23  single    1.450  0.020  1.450
 X74  C42  C41  aromatic  1.410  0.020  1.410
 X74  C26  C25  single    1.502  0.020  1.502
 X74  C26  C31  aromatic  1.395  0.020  1.395
 X74  C40  C41  aromatic  1.365  0.020  1.365
 X74  C25  C24  single    1.527  0.020  1.527
 X74  C23  C24  single    1.524  0.020  1.524
 X74  N30  C31  aromatic  1.326  0.020  1.326
 X74  C01  H1   single    0.970  0.020  1.090
 X74  C01  H2   single    0.970  0.020  1.090
 X74  C01  H3   single    0.970  0.020  1.090
 X74  C03  H4   single    0.970  0.020  1.090
 X74  C03  H5   single    0.970  0.020  1.090
 X74  C03  H6   single    0.970  0.020  1.090
 X74  C04  H7   single    0.970  0.020  1.090
 X74  C04  H8   single    0.970  0.020  1.090
 X74  C04  H9   single    0.970  0.020  1.090
 X74  C09  H10  single    0.970  0.020  1.090
 X74  C10  H11  single    0.970  0.020  1.090
 X74  C10  H12  single    0.970  0.020  1.090
 X74  C12  H13  single    0.970  0.020  1.090
 X74  C13  H14  single    0.970  0.020  1.090
 X74  C13  H15  single    0.970  0.020  1.090
 X74  C15  H16  single    0.930  0.020  1.080
 X74  C16  H17  single    0.930  0.020  1.080
 X74  C17  H18  single    0.930  0.020  1.080
 X74  C18  H19  single    0.930  0.020  1.080
 X74  C19  H20  single    0.930  0.020  1.080
 X74  C23  H21  single    0.970  0.020  1.090
 X74  C23  H22  single    0.970  0.020  1.090
 X74  C24  H23  single    0.970  0.020  1.090
 X74  C24  H24  single    0.970  0.020  1.090
 X74  C25  H25  single    0.970  0.020  1.090
 X74  C25  H26  single    0.970  0.020  1.090
 X74  C27  H27  single    0.930  0.020  1.080
 X74  C28  H28  single    0.930  0.020  1.080
 X74  C29  H29  single    0.930  0.020  1.080
 X74  C31  H30  single    0.930  0.020  1.080
 X74  C32  H31  single    0.970  0.020  1.090
 X74  C32  H32  single    0.970  0.020  1.090
 X74  C35  H33  single    0.930  0.020  1.080
 X74  C36  H34  single    0.930  0.020  1.080
 X74  C37  H35  single    0.930  0.020  1.080
 X74  C38  H36  single    0.930  0.020  1.080
 X74  C40  H37  single    0.930  0.020  1.080
 X74  C41  H38  single    0.930  0.020  1.080
 X74  C42  H39  single    0.930  0.020  1.080
 X74  N08  H40  single    0.860  0.020  1.020
 X74  N22  H41  single    0.860  0.020  1.020

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
 X74  H3   C01  H2   108.05  3.000
 X74  H3   C01  H1   107.80  3.000
 X74  H2   C01  H1   108.54  3.000
 X74  H3   C01  C02  109.89  3.000
 X74  H2   C01  C02  111.27  3.000
 X74  H1   C01  C02  111.18  3.000
 X74  O05  C02  C04  111.37  3.000
 X74  O05  C02  C03  109.73  3.000
 X74  C04  C02  C03  110.56  3.000
 X74  O05  C02  C01  104.08  3.000
 X74  C03  C02  C01  110.34  3.000
 X74  C04  C02  C01  110.58  3.000
 X74  H6   C03  H5   107.74  3.000
 X74  H6   C03  H4   106.93  3.000
 X74  H5   C03  H4   108.71  3.000
 X74  H6   C03  C02  109.65  3.000
 X74  H5   C03  C02  111.26  3.000
 X74  H4   C03  C02  112.36  3.000
 X74  H9   C04  H8   107.87  3.000
 X74  H9   C04  H7   108.57  3.000
 X74  H8   C04  H7   106.97  3.000
 X74  H9   C04  C02  111.86  3.000
 X74  H8   C04  C02  108.83  3.000
 X74  H7   C04  C02  112.52  3.000
 X74  O07  C06  O05  122.12  3.000
 X74  O07  C06  N08  124.33  3.000
 X74  O05  C06  N08  113.46  3.000
 X74  H10  C09  N08  106.89  3.000
 X74  H10  C09  C32  110.24  3.000
 X74  N08  C09  C32  109.02  3.000
 X74  H10  C09  C10  106.43  3.000
 X74  C32  C09  C10  114.67  3.000
 X74  N08  C09  C10  109.29  3.000
 X74  H12  C10  H11  106.77  3.000
 X74  H12  C10  S11  109.06  3.000
 X74  H11  C10  S11  106.58  3.000
 X74  H12  C10  C09  110.41  3.000
 X74  H11  C10  C09  108.90  3.000
 X74  S11  C10  C09  114.77  3.000
 X74  H13  C12  S11  108.99  3.000
 X74  H13  C12  C20  110.85  3.000
 X74  S11  C12  C20  109.67  3.000
 X74  H13  C12  C13  109.02  3.000
 X74  C20  C12  C13  110.72  3.000
 X74  S11  C12  C13  107.52  3.000
 X74  H15  C13  H14  107.11  3.000
 X74  H15  C13  C14  109.94  3.000
 X74  H14  C13  C14  109.89  3.000
 X74  H15  C13  C12  109.46  3.000
 X74  H14  C13  C12  108.15  3.000
 X74  C14  C13  C12  112.15  3.000
 X74  C19  C14  C15  118.60  3.000
 X74  C19  C14  C13  120.77  3.000
 X74  C15  C14  C13  120.63  3.000
 X74  H16  C15  C16  119.23  3.000
 X74  H16  C15  C14  120.02  3.000
 X74  C16  C15  C14  120.74  3.000
 X74  H17  C16  C17  120.08  3.000
 X74  H17  C16  C15  119.74  3.000
 X74  C17  C16  C15  120.18  3.000
 X74  H18  C17  C18  120.32  3.000
 X74  H18  C17  C16  120.15  3.000
 X74  C18  C17  C16  119.53  3.000
 X74  H19  C18  C19  119.74  3.000
 X74  H19  C18  C17  120.13  3.000
 X74  C19  C18  C17  120.14  3.000
 X74  H20  C19  C18  119.67  3.000
 X74  H20  C19  C14  119.52  3.000
 X74  C18  C19  C14  120.80  3.000
 X74  O21  C20  N22  123.59  3.000
 X74  O21  C20  C12  121.57  3.000
 X74  N22  C20  C12  114.84  3.000
 X74  H22  C23  H21  106.70  3.000
 X74  H22  C23  N22  109.29  3.000
 X74  H21  C23  N22  106.52  3.000
 X74  H22  C23  C24  109.25  3.000
 X74  H21  C23  C24  110.31  3.000
 X74  N22  C23  C24  114.46  3.000
 X74  H24  C24  H23  106.31  3.000
 X74  H24  C24  C25  110.24  3.000
 X74  H23  C24  C25  108.63  3.000
 X74  H24  C24  C23  107.37  3.000
 X74  H23  C24  C23  109.44  3.000
 X74  C25  C24  C23  114.54  3.000
 X74  H26  C25  H25  105.55  3.000
 X74  H26  C25  C26  109.11  3.000
 X74  H25  C25  C26  109.54  3.000
 X74  H26  C25  C24  108.21  3.000
 X74  H25  C25  C24  109.87  3.000
 X74  C26  C25  C24  114.19  3.000
 X74  C31  C26  C27  116.75  3.000
 X74  C31  C26  C25  120.92  3.000
 X74  C27  C26  C25  122.33  3.000
 X74  H27  C27  C28  120.66  3.000
 X74  H27  C27  C26  119.82  3.000
 X74  C28  C27  C26  119.51  3.000
 X74  H28  C28  C29  120.00  3.000
 X74  H28  C28  C27  121.42  3.000
 X74  C29  C28  C27  118.58  3.000
 X74  H29  C29  N30  116.70  3.000
 X74  H29  C29  C28  120.39  3.000
 X74  N30  C29  C28  122.91  3.000
 X74  H30  C31  N30  116.11  3.000
 X74  H30  C31  C26  119.49  3.000
 X74  N30  C31  C26  124.40  3.000
 X74  H32  C32  H31  105.49  3.000
 X74  H32  C32  C33  110.16  3.000
 X74  H31  C32  C33  108.81  3.000
 X74  H32  C32  C09  106.94  3.000
 X74  H31  C32  C09  107.99  3.000
 X74  C33  C32  C09  116.85  3.000
 X74  C42  C33  C34  118.58  3.000
 X74  C42  C33  C32  121.74  3.000
 X74  C34  C33  C32  119.67  3.000
 X74  C39  C34  C35  117.85  3.000
 X74  C39  C34  C33  119.44  3.000
 X74  C35  C34  C33  122.71  3.000
 X74  H33  C35  C36  118.57  3.000
 X74  H33  C35  C34  120.11  3.000
 X74  C36  C35  C34  121.32  3.000
 X74  H34  C36  C37  119.75  3.000
 X74  H34  C36  C35  119.72  3.000
 X74  C37  C36  C35  120.53  3.000
 X74  H35  C37  C38  120.32  3.000
 X74  H35  C37  C36  119.97  3.000
 X74  C38  C37  C36  119.71  3.000
 X74  H36  C38  C39  118.71  3.000
 X74  H36  C38  C37  120.21  3.000
 X74  C39  C38  C37  121.08  3.000
 X74  C40  C39  C38  120.87  3.000
 X74  C40  C39  C34  119.62  3.000
 X74  C38  C39  C34  119.51  3.000
 X74  H37  C40  C41  120.63  3.000
 X74  H37  C40  C39  119.27  3.000
 X74  C41  C40  C39  120.09  3.000
 X74  H38  C41  C42  119.26  3.000
 X74  H38  C41  C40  120.40  3.000
 X74  C42  C41  C40  120.34  3.000
 X74  H39  C42  C41  117.64  3.000
 X74  H39  C42  C33  120.46  3.000
 X74  C41  C42  C33  121.89  3.000
 X74  H40  N08  C09  117.72  3.000
 X74  H40  N08  C06  118.65  3.000
 X74  C09  N08  C06  123.02  3.000
 X74  H41  N22  C23  117.62  3.000
 X74  H41  N22  C20  118.82  3.000
 X74  C23  N22  C20  123.55  3.000
 X74  C31  N30  C29  117.84  3.000
 X74  C06  O05  C02  119.89  3.000
 X74  C12  S11  C10  102.62  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
 X74  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 X74  CONST_02  C17  C18  C19  C14     0.00   0.0  0
 X74  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 X74  CONST_04  C18  C19  C14  C15     0.00   0.0  0
 X74  CONST_05  C19  C14  C15  C16     0.00   0.0  0
 X74  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 X74  CONST_07  C29  C28  C27  C26     0.00   0.0  0
 X74  CONST_08  C29  N30  C31  C26     0.00   0.0  0
 X74  CONST_09  N30  C29  C28  C27     0.00   0.0  0
 X74  CONST_10  N30  C31  C26  C27     0.00   0.0  0
 X74  CONST_11  C31  C26  C27  C28     0.00   0.0  0
 X74  CONST_12  C31  N30  C29  C28     0.00   0.0  0
 X74  CONST_13  C36  C35  C34  C33   180.00   0.0  0
 X74  CONST_14  C38  C39  C34  C33   180.00   0.0  0
 X74  CONST_15  C40  C39  C34  C33     0.00   0.0  0
 X74  CONST_16  C40  C41  C42  C33     0.00   0.0  0
 X74  CONST_17  C37  C36  C35  C34     0.00   0.0  0
 X74  CONST_18  C37  C38  C39  C34     0.00   0.0  0
 X74  CONST_19  C41  C40  C39  C34     0.00   0.0  0
 X74  CONST_20  C41  C42  C33  C34     0.00   0.0  0
 X74  CONST_21  C38  C37  C36  C35     0.00   0.0  0
 X74  CONST_22  C38  C39  C34  C35     0.00   0.0  0
 X74  CONST_23  C40  C39  C34  C35   180.00   0.0  0
 X74  CONST_24  C42  C33  C34  C35   180.00   0.0  0
 X74  CONST_25  C39  C34  C35  C36     0.00   0.0  0
 X74  CONST_26  C39  C38  C37  C36     0.00   0.0  0
 X74  CONST_27  C40  C39  C38  C37   180.00   0.0  0
 X74  CONST_28  C41  C40  C39  C38   180.00   0.0  0
 X74  CONST_29  C42  C33  C34  C39     0.00   0.0  0
 X74  CONST_30  C42  C41  C40  C39     0.00   0.0  0
 X74  CONST_31  C16  C15  C14  C13   180.00   0.0  0
 X74  CONST_32  C18  C19  C14  C13   180.00   0.0  0
 X74  CONST_33  C28  C27  C26  C25   180.00   0.0  0
 X74  CONST_34  N30  C31  C26  C25   180.00   0.0  0
 X74  CONST_35  C35  C34  C33  C32     0.00   0.0  0
 X74  CONST_36  C39  C34  C33  C32   180.00   0.0  0
 X74  CONST_37  C41  C42  C33  C32   180.00   0.0  0
 X74  CONST_38  H17  C16  C15  C14   180.00   0.0  0
 X74  CONST_39  H19  C18  C19  C14   180.00   0.0  0
 X74  CONST_40  H18  C17  C16  C15   180.00   0.0  0
 X74  CONST_41  H20  C19  C14  C15   180.00   0.0  0
 X74  CONST_42  H16  C15  C16  C17   180.00   0.0  0
 X74  CONST_43  H28  C28  C27  C26   180.00   0.0  0
 X74  CONST_44  H29  C29  C28  C27   180.00   0.0  0
 X74  CONST_45  H30  C31  C26  C27   180.00   0.0  0
 X74  CONST_46  H27  C27  C28  C29   180.00   0.0  0
 X74  CONST_47  H33  C35  C34  C33     0.00   0.0  0
 X74  CONST_48  H38  C41  C42  C33   180.00   0.0  0
 X74  CONST_49  H34  C36  C35  C34   180.00   0.0  0
 X74  CONST_50  H36  C38  C39  C34   180.00   0.0  0
 X74  CONST_51  H37  C40  C39  C34   180.00   0.0  0
 X74  CONST_52  H39  C42  C33  C34   180.00   0.0  0
 X74  CONST_53  H35  C37  C36  C35   180.00   0.0  0
 X74  CONST_54  C23  N22  C20  C12   180.00   0.0  0
 X74  CONST_55  O21  C20  N22  C23     0.00   0.0  0
 X74  CONST_56  H41  N22  C20  C12     0.00   0.0  0
 X74  Var_01    C34  C33  C32  C09   156.62  30.0  2
 X74  Var_02    C15  C14  C13  C12   -68.56  30.0  2
 X74  Var_03    C27  C26  C25  C24  -119.71  30.0  2
 X74  Var_04    C26  C25  C24  C23    61.38  30.0  2
 X74  Var_05    N08  C06  O05  C02   -90.34  30.0  3
 X74  Var_06    O05  C06  N08  C09   176.28  30.0  2
 X74  Var_07    C24  C23  N22  C20    70.33  30.0  3
 X74  Var_08    N22  C23  C24  C25    57.25  30.0  1
 X74  Var_09    H7   C04  C02  C01  -177.74  30.0  3
 X74  Var_10    H4   C03  C02  C01   178.17  30.0  3
 X74  Var_11    H1   C01  C02  C03    58.10  30.0  3
 X74  Var_12    H11  C10  S11  C12  -139.24  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
 X74  chir_01  C09  N08  C32  C10  positiv
 X74  chir_02  C12  S11  C13  C20  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
 X74  plan-1  C13  0.020
 X74  plan-1  C14  0.020
 X74  plan-1  C15  0.020
 X74  plan-1  C16  0.020
 X74  plan-1  C17  0.020
 X74  plan-1  C18  0.020
 X74  plan-1  C19  0.020
 X74  plan-1  H16  0.020
 X74  plan-1  H17  0.020
 X74  plan-1  H18  0.020
 X74  plan-1  H19  0.020
 X74  plan-1  H20  0.020
 X74  plan-2  C25  0.020
 X74  plan-2  C26  0.020
 X74  plan-2  C27  0.020
 X74  plan-2  C28  0.020
 X74  plan-2  C29  0.020
 X74  plan-2  C31  0.020
 X74  plan-2  N30  0.020
 X74  plan-2  H27  0.020
 X74  plan-2  H28  0.020
 X74  plan-2  H29  0.020
 X74  plan-2  H30  0.020
 X74  plan-3  C32  0.020
 X74  plan-3  C33  0.020
 X74  plan-3  C34  0.020
 X74  plan-3  C35  0.020
 X74  plan-3  C36  0.020
 X74  plan-3  C37  0.020
 X74  plan-3  C38  0.020
 X74  plan-3  C39  0.020
 X74  plan-3  C40  0.020
 X74  plan-3  C41  0.020
 X74  plan-3  C42  0.020
 X74  plan-3  H33  0.020
 X74  plan-3  H34  0.020
 X74  plan-3  H35  0.020
 X74  plan-3  H36  0.020
 X74  plan-3  H37  0.020
 X74  plan-3  H38  0.020
 X74  plan-3  H39  0.020
 X74  plan-4  C12  0.020
 X74  plan-4  C20  0.020
 X74  plan-4  C23  0.020
 X74  plan-4  N22  0.020
 X74  plan-4  O21  0.020
 X74  plan-4  H41  0.020
 X74  plan-5  C06  0.020
 X74  plan-5  N08  0.020
 X74  plan-5  O05  0.020
 X74  plan-5  O07  0.020

