# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 25 03:44:14 2021
#   Inital geometry file: a 198 line input string
#   Ligand name: tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-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
 X7D  X7D  'tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-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_X7D
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
 X7D  C01  C  CH3   0  -0.675  116.7052  43.9517  83.4582
 X7D  C02  C  CT    0   0.189  117.6767  44.7587  84.3110
 X7D  C03  C  CH3   0  -0.670  119.0127  44.9715  83.6096
 X7D  C04  C  CH3   0  -0.658  117.0585  46.1066  84.6626
 X7D  C06  C  C     0   0.768  118.3639  42.9113  85.7560
 X7D  C09  C  CH1   0  -0.075  118.7620  41.2357  87.4938
 X7D  C10  C  CH2   0  -0.561  117.6736  40.2000  87.2103
 X7D  C12  C  CH1   0  -0.516  115.0980  39.1583  87.8282
 X7D  C13  C  CH2   0  -0.534  114.7711  38.9146  86.3529
 X7D  C14  C  CR6   0   0.154  113.8291  37.7547  86.1594
 X7D  C15  C  CR16  0  -0.307  112.5330  37.8101  86.6702
 X7D  C16  C  CR16  0  -0.238  111.6613  36.7419  86.5154
 X7D  C17  C  CR16  0  -0.272  112.0726  35.5971  85.8435
 X7D  C18  C  CR16  0  -0.236  113.3586  35.5328  85.3259
 X7D  C19  C  CR16  0  -0.315  114.2275  36.6048  85.4843
 X7D  C20  C  C     0   0.588  115.6734  37.9805  88.6077
 X7D  C23  C  CH2   0  -0.263  117.1948  36.0360  88.4886
 X7D  C24  C  CH2   0  -0.445  116.9020  34.7754  87.6881
 X7D  C25  C  CH2   0  -0.520  117.6244  33.5512  88.2543
 X7D  C26  C  CR6   0   0.028  119.1200  33.6892  88.2216
 X7D  C27  C  CR16  0  -0.189  119.8280  33.7069  87.0233
 X7D  C28  C  CR16  0  -0.318  121.2028  33.8723  87.0461
 X7D  C29  C  CR16  0  -0.068  121.8333  34.0133  88.2743
 X7D  C31  C  CR16  0  -0.101  119.8606  33.8339  89.3905
 X7D  C32  C  CH2   0  -0.569  119.1777  41.2961  88.9711
 X7D  C33  C  CR6   0   0.104  119.6129  39.9616  89.5101
 X7D  C34  C  CR66  0   0.085  120.9009  39.4291  89.2086
 X7D  C35  C  CR16  0  -0.344  121.8596  40.1318  88.4372
 X7D  C36  C  CR16  0  -0.252  123.0836  39.5855  88.1592
 X7D  C37  C  CR16  0  -0.262  123.4212  38.3036  88.6370
 X7D  C38  C  CR16  0  -0.305  122.5228  37.6006  89.3910
 X7D  C39  C  CR66  0   0.110  121.2510  38.1400  89.6967
 X7D  C40  C  CR16  0  -0.328  120.3240  37.4145  90.4798
 X7D  C41  C  CR16  0  -0.234  119.0988  37.9461  90.7640
 X7D  C42  C  CR16  0  -0.313  118.7473  39.2188  90.2739
 X7D  N08  N  NH1   0  -0.665  118.3873  42.5644  87.0620
 X7D  N22  N  NH1   0  -0.620  116.5216  37.1901  87.9347
 X7D  N30  N  N     0  -0.402  121.1788  33.9916  89.4279
 X7D  O05  O  O2    0  -0.503  117.8643  44.1367  85.6114
 X7D  O07  O  O     0  -0.517  118.7613  42.1938  84.8599
 X7D  O21  O  O     0  -0.495  115.3791  37.8140  89.7827
 X7D  S11  S  S2    0   0.011  116.1397  40.6337  88.0826
 X7D  H1   H  HCH3  0   0.247  117.1200  42.9963  83.1458
 X7D  H2   H  HCH3  0   0.235  115.7734  43.7688  83.9960
 X7D  H3   H  HCH3  0   0.236  116.4601  44.5181  82.5591
 X7D  H4   H  HCH3  0   0.245  119.4642  44.0390  83.2792
 X7D  H5   H  HCH3  0   0.234  118.8607  45.5969  82.7290
 X7D  H6   H  HCH3  0   0.235  119.7167  45.4900  84.2629
 X7D  H7   H  HCH3  0   0.237  117.7323  46.7042  85.2785
 X7D  H8   H  HCH3  0   0.231  116.8517  46.6667  83.7510
 X7D  H9   H  HCH3  0   0.237  116.1155  45.9836  85.1976
 X7D  H10  H  HCH1  0   0.276  119.6270  40.9222  86.9040
 X7D  H11  H  HCH2  0   0.280  118.0242  39.2218  87.5401
 X7D  H12  H  HCH2  0   0.285  117.4931  40.1543  86.1362
 X7D  H13  H  HCH1  0   0.318  114.1765  39.4328  88.3467
 X7D  H14  H  HCH2  0   0.263  115.6786  38.7691  85.7618
 X7D  H15  H  HCH2  0   0.284  114.3183  39.8319  85.9699
 X7D  H16  H  HCR6  0   0.252  112.1946  38.7005  87.1878
 X7D  H17  H  HCR6  0   0.256  110.6579  36.8044  86.9168
 X7D  H18  H  HCR6  0   0.256  111.3923  34.7641  85.7220
 X7D  H19  H  HCR6  0   0.255  113.6885  34.6478  84.7971
 X7D  H20  H  HCR6  0   0.246  115.2272  36.5453  85.0695
 X7D  H21  H  HCH2  0   0.250  118.2702  36.2291  88.5163
 X7D  H22  H  HCH2  0   0.245  116.8718  35.9129  89.5214
 X7D  H23  H  HCH2  0   0.244  115.8254  34.5902  87.6817
 X7D  H24  H  HCH2  0   0.230  117.1962  34.9251  86.6443
 X7D  H25  H  HCH2  0   0.248  117.2966  33.3780  89.2826
 X7D  H26  H  HCH2  0   0.262  117.3239  32.6703  87.6821
 X7D  H27  H  HCR6  0   0.266  119.3079  33.5909  86.0793
 X7D  H28  H  HCR6  0   0.268  121.7809  33.8912  86.1323
 X7D  H29  H  HCR6  0   0.260  122.9084  34.1456  88.3256
 X7D  H30  H  HCR6  0   0.253  119.3507  33.8210  90.3498
 X7D  H31  H  HCH2  0   0.272  119.9730  42.0386  89.0722
 X7D  H32  H  HCH2  0   0.271  118.3439  41.6649  89.5732
 X7D  H33  H  HCR6  0   0.250  121.6325  41.1211  88.0626
 X7D  H34  H  HCR6  0   0.258  123.7987  40.1416  87.5671
 X7D  H35  H  HCR6  0   0.256  124.3911  37.8820  88.4073
 X7D  H36  H  HCR6  0   0.251  122.7690  36.6146  89.7660
 X7D  H37  H  HCR6  0   0.251  120.5989  36.4308  90.8390
 X7D  H38  H  HCR6  0   0.253  118.3837  37.3883  91.3543
 X7D  H39  H  HCR6  0   0.247  117.7602  39.6101  90.4882
 X7D  H40  H  HNH1  0   0.399  117.9703  43.1902  87.7336
 X7D  H41  H  HNH1  0   0.397  116.7062  37.3870  86.9650

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
 X7D  C04  C02  single    1.524  0.020  1.524
 X7D  C02  C01  single    1.524  0.020  1.524
 X7D  C02  C03  single    1.524  0.020  1.524
 X7D  C02  O05  single    1.454  0.020  1.454
 X7D  C19  C18  aromatic  1.389  0.020  1.389
 X7D  C19  C14  aromatic  1.392  0.020  1.392
 X7D  C18  C17  aromatic  1.388  0.020  1.388
 X7D  O05  C06  single    1.331  0.020  1.331
 X7D  C36  C37  aromatic  1.409  0.020  1.409
 X7D  C36  C35  aromatic  1.369  0.020  1.369
 X7D  C13  C14  single    1.507  0.020  1.507
 X7D  C13  C12  single    1.531  0.020  1.531
 X7D  C14  C15  aromatic  1.394  0.020  1.394
 X7D  C37  C38  aromatic  1.367  0.020  1.367
 X7D  S11  C10  single    1.817  0.020  1.817
 X7D  S11  C12  single    1.824  0.020  1.824
 X7D  C17  C16  aromatic  1.390  0.020  1.390
 X7D  C10  C09  single    1.529  0.020  1.529
 X7D  C35  C34  aromatic  1.417  0.020  1.417
 X7D  C06  N08  single    1.351  0.020  1.351
 X7D  C06  O07  double    1.215  0.020  1.215
 X7D  C12  C20  single    1.525  0.020  1.525
 X7D  C09  N08  single    1.446  0.020  1.446
 X7D  C09  C32  single    1.536  0.020  1.536
 X7D  C15  C16  aromatic  1.387  0.020  1.387
 X7D  C38  C39  aromatic  1.415  0.020  1.415
 X7D  C28  C27  aromatic  1.385  0.020  1.385
 X7D  C28  C29  aromatic  1.388  0.020  1.388
 X7D  C34  C39  aromatic  1.422  0.020  1.422
 X7D  C34  C33  aromatic  1.426  0.020  1.426
 X7D  N22  C20  single    1.341  0.020  1.341
 X7D  N22  C23  single    1.446  0.020  1.446
 X7D  C27  C26  aromatic  1.392  0.020  1.392
 X7D  C20  O21  double    1.223  0.020  1.223
 X7D  C39  C40  aromatic  1.414  0.020  1.414
 X7D  C29  N30  aromatic  1.327  0.020  1.327
 X7D  C32  C33  single    1.504  0.020  1.504
 X7D  C33  C42  aromatic  1.373  0.020  1.373
 X7D  C24  C23  single    1.522  0.020  1.522
 X7D  C24  C25  single    1.530  0.020  1.530
 X7D  C26  C25  single    1.502  0.020  1.502
 X7D  C26  C31  aromatic  1.391  0.020  1.391
 X7D  C40  C41  aromatic  1.365  0.020  1.365
 X7D  N30  C31  aromatic  1.328  0.020  1.328
 X7D  C42  C41  aromatic  1.408  0.020  1.408
 X7D  C01  H1   single    0.970  0.020  1.090
 X7D  C01  H2   single    0.970  0.020  1.090
 X7D  C01  H3   single    0.970  0.020  1.090
 X7D  C03  H4   single    0.970  0.020  1.090
 X7D  C03  H5   single    0.970  0.020  1.090
 X7D  C03  H6   single    0.970  0.020  1.090
 X7D  C04  H7   single    0.970  0.020  1.090
 X7D  C04  H8   single    0.970  0.020  1.090
 X7D  C04  H9   single    0.970  0.020  1.090
 X7D  C09  H10  single    0.970  0.020  1.090
 X7D  C10  H11  single    0.970  0.020  1.090
 X7D  C10  H12  single    0.970  0.020  1.090
 X7D  C12  H13  single    0.970  0.020  1.090
 X7D  C13  H14  single    0.970  0.020  1.090
 X7D  C13  H15  single    0.970  0.020  1.090
 X7D  C15  H16  single    0.930  0.020  1.080
 X7D  C16  H17  single    0.930  0.020  1.080
 X7D  C17  H18  single    0.930  0.020  1.080
 X7D  C18  H19  single    0.930  0.020  1.080
 X7D  C19  H20  single    0.930  0.020  1.080
 X7D  C23  H21  single    0.970  0.020  1.090
 X7D  C23  H22  single    0.970  0.020  1.090
 X7D  C24  H23  single    0.970  0.020  1.090
 X7D  C24  H24  single    0.970  0.020  1.090
 X7D  C25  H25  single    0.970  0.020  1.090
 X7D  C25  H26  single    0.970  0.020  1.090
 X7D  C27  H27  single    0.930  0.020  1.080
 X7D  C28  H28  single    0.930  0.020  1.080
 X7D  C29  H29  single    0.930  0.020  1.080
 X7D  C31  H30  single    0.930  0.020  1.080
 X7D  C32  H31  single    0.970  0.020  1.090
 X7D  C32  H32  single    0.970  0.020  1.090
 X7D  C35  H33  single    0.930  0.020  1.080
 X7D  C36  H34  single    0.930  0.020  1.080
 X7D  C37  H35  single    0.930  0.020  1.080
 X7D  C38  H36  single    0.930  0.020  1.080
 X7D  C40  H37  single    0.930  0.020  1.080
 X7D  C41  H38  single    0.930  0.020  1.080
 X7D  C42  H39  single    0.930  0.020  1.080
 X7D  N08  H40  single    0.860  0.020  1.020
 X7D  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
 X7D  H3   C01  H2   107.54  3.000
 X7D  H3   C01  H1   107.77  3.000
 X7D  H2   C01  H1   108.66  3.000
 X7D  H3   C01  C02  109.25  3.000
 X7D  H2   C01  C02  110.93  3.000
 X7D  H1   C01  C02  112.52  3.000
 X7D  O05  C02  C04  102.97  3.000
 X7D  O05  C02  C03  111.00  3.000
 X7D  C04  C02  C03  109.77  3.000
 X7D  O05  C02  C01  110.88  3.000
 X7D  C03  C02  C01  112.04  3.000
 X7D  C04  C02  C01  109.81  3.000
 X7D  H6   C03  H5   107.50  3.000
 X7D  H6   C03  H4   108.75  3.000
 X7D  H5   C03  H4   107.71  3.000
 X7D  H6   C03  C02  110.87  3.000
 X7D  H5   C03  C02  109.24  3.000
 X7D  H4   C03  C02  112.59  3.000
 X7D  H9   C04  H8   107.70  3.000
 X7D  H9   C04  H7   108.58  3.000
 X7D  H8   C04  H7   107.94  3.000
 X7D  H9   C04  C02  111.34  3.000
 X7D  H8   C04  C02  109.79  3.000
 X7D  H7   C04  C02  111.36  3.000
 X7D  O07  C06  O05  125.90  3.000
 X7D  O07  C06  N08  123.75  3.000
 X7D  O05  C06  N08  110.35  3.000
 X7D  H10  C09  N08  107.90  3.000
 X7D  H10  C09  C32  108.43  3.000
 X7D  N08  C09  C32  108.73  3.000
 X7D  H10  C09  C10  105.61  3.000
 X7D  C32  C09  C10  113.43  3.000
 X7D  N08  C09  C10  112.49  3.000
 X7D  H12  C10  H11  108.28  3.000
 X7D  H12  C10  S11  110.07  3.000
 X7D  H11  C10  S11  109.90  3.000
 X7D  H12  C10  C09  109.21  3.000
 X7D  H11  C10  C09  108.84  3.000
 X7D  S11  C10  C09  110.50  3.000
 X7D  H13  C12  S11  102.26  3.000
 X7D  H13  C12  C20  105.65  3.000
 X7D  S11  C12  C20  109.75  3.000
 X7D  H13  C12  C13  108.50  3.000
 X7D  C20  C12  C13  116.76  3.000
 X7D  S11  C12  C13  112.66  3.000
 X7D  H15  C13  H14  105.45  3.000
 X7D  H15  C13  C14  110.02  3.000
 X7D  H14  C13  C14  110.32  3.000
 X7D  H15  C13  C12  107.02  3.000
 X7D  H14  C13  C12  111.42  3.000
 X7D  C14  C13  C12  112.32  3.000
 X7D  C19  C14  C15  118.47  3.000
 X7D  C15  C14  C13  120.24  3.000
 X7D  C19  C14  C13  121.29  3.000
 X7D  H16  C15  C16  119.31  3.000
 X7D  H16  C15  C14  119.85  3.000
 X7D  C16  C15  C14  120.84  3.000
 X7D  H17  C16  C17  120.08  3.000
 X7D  H17  C16  C15  119.77  3.000
 X7D  C17  C16  C15  120.15  3.000
 X7D  H18  C17  C18  120.32  3.000
 X7D  H18  C17  C16  120.16  3.000
 X7D  C18  C17  C16  119.52  3.000
 X7D  H19  C18  C19  119.74  3.000
 X7D  H19  C18  C17  120.17  3.000
 X7D  C19  C18  C17  120.09  3.000
 X7D  H20  C19  C18  119.40  3.000
 X7D  H20  C19  C14  119.67  3.000
 X7D  C18  C19  C14  120.93  3.000
 X7D  O21  C20  N22  123.67  3.000
 X7D  O21  C20  C12  120.37  3.000
 X7D  N22  C20  C12  115.94  3.000
 X7D  H22  C23  H21  106.73  3.000
 X7D  H22  C23  N22  108.38  3.000
 X7D  H21  C23  N22  109.06  3.000
 X7D  H22  C23  C24  110.38  3.000
 X7D  H21  C23  C24  110.42  3.000
 X7D  N22  C23  C24  111.72  3.000
 X7D  H24  C24  H23  106.41  3.000
 X7D  H24  C24  C25  109.59  3.000
 X7D  H23  C24  C25  109.38  3.000
 X7D  H24  C24  C23  109.67  3.000
 X7D  H23  C24  C23  109.45  3.000
 X7D  C25  C24  C23  112.16  3.000
 X7D  H26  C25  H25  106.40  3.000
 X7D  H26  C25  C26  109.66  3.000
 X7D  H25  C25  C26  109.49  3.000
 X7D  H26  C25  C24  108.75  3.000
 X7D  H25  C25  C24  109.47  3.000
 X7D  C26  C25  C24  112.86  3.000
 X7D  C31  C26  C27  116.82  3.000
 X7D  C31  C26  C25  121.41  3.000
 X7D  C27  C26  C25  121.75  3.000
 X7D  H27  C27  C28  120.23  3.000
 X7D  H27  C27  C26  120.29  3.000
 X7D  C28  C27  C26  119.48  3.000
 X7D  H28  C28  C29  120.21  3.000
 X7D  H28  C28  C27  121.25  3.000
 X7D  C29  C28  C27  118.54  3.000
 X7D  H29  C29  N30  116.74  3.000
 X7D  H29  C29  C28  120.32  3.000
 X7D  N30  C29  C28  122.94  3.000
 X7D  H30  C31  N30  116.26  3.000
 X7D  H30  C31  C26  119.39  3.000
 X7D  N30  C31  C26  124.36  3.000
 X7D  H32  C32  H31  105.97  3.000
 X7D  H32  C32  C33  108.83  3.000
 X7D  H31  C32  C33  111.05  3.000
 X7D  H32  C32  C09  109.68  3.000
 X7D  H31  C32  C09  108.23  3.000
 X7D  C33  C32  C09  112.85  3.000
 X7D  C42  C33  C34  119.02  3.000
 X7D  C42  C33  C32  119.82  3.000
 X7D  C34  C33  C32  121.13  3.000
 X7D  C39  C34  C35  118.02  3.000
 X7D  C39  C34  C33  119.22  3.000
 X7D  C35  C34  C33  122.76  3.000
 X7D  H33  C35  C36  118.83  3.000
 X7D  H33  C35  C34  119.99  3.000
 X7D  C36  C35  C34  121.17  3.000
 X7D  H34  C36  C37  119.65  3.000
 X7D  H34  C36  C35  119.79  3.000
 X7D  C37  C36  C35  120.56  3.000
 X7D  H35  C37  C38  120.37  3.000
 X7D  H35  C37  C36  119.81  3.000
 X7D  C38  C37  C36  119.82  3.000
 X7D  H36  C38  C39  118.46  3.000
 X7D  H36  C38  C37  120.63  3.000
 X7D  C39  C38  C37  120.91  3.000
 X7D  C40  C39  C38  120.89  3.000
 X7D  C40  C39  C34  119.59  3.000
 X7D  C38  C39  C34  119.52  3.000
 X7D  H37  C40  C41  120.83  3.000
 X7D  H37  C40  C39  118.91  3.000
 X7D  C41  C40  C39  120.26  3.000
 X7D  H38  C41  C42  119.39  3.000
 X7D  H38  C41  C40  120.39  3.000
 X7D  C42  C41  C40  120.22  3.000
 X7D  H39  C42  C41  119.02  3.000
 X7D  H39  C42  C33  119.29  3.000
 X7D  C41  C42  C33  121.68  3.000
 X7D  H40  N08  C09  118.58  3.000
 X7D  H40  N08  C06  118.51  3.000
 X7D  C09  N08  C06  121.92  3.000
 X7D  H41  N22  C23  116.08  3.000
 X7D  H41  N22  C20  118.97  3.000
 X7D  C23  N22  C20  124.94  3.000
 X7D  C31  N30  C29  117.85  3.000
 X7D  C06  O05  C02  122.65  3.000
 X7D  C12  S11  C10  102.83  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
 X7D  CONST_01  C17  C18  C19  C14     0.00   0.0  0
 X7D  CONST_02  C17  C16  C15  C14     0.00   0.0  0
 X7D  CONST_03  C18  C19  C14  C15     0.00   0.0  0
 X7D  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 X7D  CONST_05  C19  C18  C17  C16     0.00   0.0  0
 X7D  CONST_06  C19  C14  C15  C16     0.00   0.0  0
 X7D  CONST_07  C29  C28  C27  C26     0.00   0.0  0
 X7D  CONST_08  C29  N30  C31  C26     0.00   0.0  0
 X7D  CONST_09  N30  C29  C28  C27     0.00   0.0  0
 X7D  CONST_10  N30  C31  C26  C27     0.00   0.0  0
 X7D  CONST_11  C31  C26  C27  C28     0.00   0.0  0
 X7D  CONST_12  C31  N30  C29  C28     0.00   0.0  0
 X7D  CONST_13  C36  C35  C34  C33   180.00   0.0  0
 X7D  CONST_14  C38  C39  C34  C33   180.00   0.0  0
 X7D  CONST_15  C40  C39  C34  C33     0.00   0.0  0
 X7D  CONST_16  C40  C41  C42  C33     0.00   0.0  0
 X7D  CONST_17  C37  C36  C35  C34     0.00   0.0  0
 X7D  CONST_18  C37  C38  C39  C34     0.00   0.0  0
 X7D  CONST_19  C41  C40  C39  C34     0.00   0.0  0
 X7D  CONST_20  C41  C42  C33  C34     0.00   0.0  0
 X7D  CONST_21  C38  C37  C36  C35     0.00   0.0  0
 X7D  CONST_22  C38  C39  C34  C35     0.00   0.0  0
 X7D  CONST_23  C40  C39  C34  C35   180.00   0.0  0
 X7D  CONST_24  C42  C33  C34  C35   180.00   0.0  0
 X7D  CONST_25  C39  C38  C37  C36     0.00   0.0  0
 X7D  CONST_26  C39  C34  C35  C36     0.00   0.0  0
 X7D  CONST_27  C40  C39  C38  C37   180.00   0.0  0
 X7D  CONST_28  C41  C40  C39  C38   180.00   0.0  0
 X7D  CONST_29  C42  C33  C34  C39     0.00   0.0  0
 X7D  CONST_30  C42  C41  C40  C39     0.00   0.0  0
 X7D  CONST_31  C18  C19  C14  C13   180.00   0.0  0
 X7D  CONST_32  C16  C15  C14  C13   180.00   0.0  0
 X7D  CONST_33  C28  C27  C26  C25   180.00   0.0  0
 X7D  CONST_34  N30  C31  C26  C25   180.00   0.0  0
 X7D  CONST_35  C35  C34  C33  C32     0.00   0.0  0
 X7D  CONST_36  C39  C34  C33  C32   180.00   0.0  0
 X7D  CONST_37  C41  C42  C33  C32   180.00   0.0  0
 X7D  CONST_38  H19  C18  C19  C14   180.00   0.0  0
 X7D  CONST_39  H17  C16  C15  C14   180.00   0.0  0
 X7D  CONST_40  H20  C19  C14  C15   180.00   0.0  0
 X7D  CONST_41  H18  C17  C16  C15   180.00   0.0  0
 X7D  CONST_42  H16  C15  C16  C17   180.00   0.0  0
 X7D  CONST_43  H28  C28  C27  C26   180.00   0.0  0
 X7D  CONST_44  H29  C29  C28  C27   180.00   0.0  0
 X7D  CONST_45  H30  C31  C26  C27   180.00   0.0  0
 X7D  CONST_46  H27  C27  C28  C29   180.00   0.0  0
 X7D  CONST_47  H33  C35  C34  C33     0.00   0.0  0
 X7D  CONST_48  H38  C41  C42  C33   180.00   0.0  0
 X7D  CONST_49  H34  C36  C35  C34   180.00   0.0  0
 X7D  CONST_50  H36  C38  C39  C34   180.00   0.0  0
 X7D  CONST_51  H37  C40  C39  C34   180.00   0.0  0
 X7D  CONST_52  H39  C42  C33  C34   180.00   0.0  0
 X7D  CONST_53  H35  C37  C36  C35   180.00   0.0  0
 X7D  CONST_54  C23  N22  C20  C12   180.00   0.0  0
 X7D  CONST_55  O21  C20  N22  C23     0.00   0.0  0
 X7D  CONST_56  H41  N22  C20  C12     0.00   0.0  0
 X7D  Var_01    C34  C33  C32  C09    77.23  30.0  2
 X7D  Var_02    C19  C14  C13  C12  -115.53  30.0  2
 X7D  Var_03    C27  C26  C25  C24   -68.03  30.0  2
 X7D  Var_04    C26  C25  C24  C23   -61.84  30.0  3
 X7D  Var_05    N08  C06  O05  C02  -177.91  30.0  3
 X7D  Var_06    O05  C06  N08  C09   173.93  30.0  2
 X7D  Var_07    C24  C23  N22  C20   123.37  30.0  3
 X7D  Var_08    N22  C23  C24  C25   179.23  30.0  3
 X7D  Var_09    H7   C04  C02  C01   179.71  30.0  3
 X7D  Var_10    H4   C03  C02  C01   -53.95  30.0  3
 X7D  Var_11    H1   C01  C02  C03    55.28  30.0  3
 X7D  Var_12    H11  C10  S11  C12   -51.11  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
 X7D  chir_01  C09  C10  N08  C32  negativ
 X7D  chir_02  C12  S11  C13  C20  negativ

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
 X7D  plan-1  C13  0.020
 X7D  plan-1  C14  0.020
 X7D  plan-1  C15  0.020
 X7D  plan-1  C16  0.020
 X7D  plan-1  C17  0.020
 X7D  plan-1  C18  0.020
 X7D  plan-1  C19  0.020
 X7D  plan-1  H16  0.020
 X7D  plan-1  H17  0.020
 X7D  plan-1  H18  0.020
 X7D  plan-1  H19  0.020
 X7D  plan-1  H20  0.020
 X7D  plan-2  C25  0.020
 X7D  plan-2  C26  0.020
 X7D  plan-2  C27  0.020
 X7D  plan-2  C28  0.020
 X7D  plan-2  C29  0.020
 X7D  plan-2  C31  0.020
 X7D  plan-2  N30  0.020
 X7D  plan-2  H27  0.020
 X7D  plan-2  H28  0.020
 X7D  plan-2  H29  0.020
 X7D  plan-2  H30  0.020
 X7D  plan-3  C32  0.020
 X7D  plan-3  C33  0.020
 X7D  plan-3  C34  0.020
 X7D  plan-3  C35  0.020
 X7D  plan-3  C36  0.020
 X7D  plan-3  C37  0.020
 X7D  plan-3  C38  0.020
 X7D  plan-3  C39  0.020
 X7D  plan-3  C40  0.020
 X7D  plan-3  C41  0.020
 X7D  plan-3  C42  0.020
 X7D  plan-3  H33  0.020
 X7D  plan-3  H34  0.020
 X7D  plan-3  H35  0.020
 X7D  plan-3  H36  0.020
 X7D  plan-3  H37  0.020
 X7D  plan-3  H38  0.020
 X7D  plan-3  H39  0.020
 X7D  plan-4  C12  0.020
 X7D  plan-4  C20  0.020
 X7D  plan-4  C23  0.020
 X7D  plan-4  N22  0.020
 X7D  plan-4  O21  0.020
 X7D  plan-4  H41  0.020
 X7D  plan-5  C06  0.020
 X7D  plan-5  N08  0.020
 X7D  plan-5  O05  0.020
 X7D  plan-5  O07  0.020

