# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 17:21:48 2021
#   Inital geometry file: a 184 line input string
#   Ligand name: tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-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)Cc3ccccc3
#
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
 X7M  X7M  'tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate'  ligand  77  38  .  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_X7M
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
 X7M  C13  C  CH2   0  -0.524  -13.3492  -31.1571   -4.1748
 X7M  C17  C  CR16  0  -0.271  -10.1930  -33.2339   -2.1210
 X7M  C20  C  C     0   0.541  -15.7289  -31.1489   -4.9061
 X7M  C12  C  CH1   0  -0.483  -14.5958  -32.0337   -4.3880
 X7M  C14  C  CR6   0   0.142  -12.2373  -31.8727   -3.4603
 X7M  C02  C  CT    0   0.180  -15.0532  -34.9360  -10.9741
 X7M  C03  C  CH3   0  -0.673  -15.4342  -36.3751  -10.6506
 X7M  C04  C  CH3   0  -0.702  -16.2790  -34.1289  -11.3786
 X7M  C06  C  C     0   0.702  -15.1024  -33.7461   -8.8435
 X7M  C09  C  CH1   0  -0.075  -16.4421  -34.2390   -6.8282
 X7M  C01  C  CH3   0  -0.653  -13.9989  -34.9049  -12.0698
 X7M  C15  C  CR16  0  -0.298  -11.1119  -32.3168   -4.1474
 X7M  C16  C  CR16  0  -0.243  -10.0954  -32.9927   -3.4846
 X7M  C18  C  CR16  0  -0.240  -11.3115  -32.7921   -1.4247
 X7M  C19  C  CR16  0  -0.306  -12.3234  -32.1157   -2.0910
 X7M  C23  C  CH2   0  -0.270  -16.7609  -30.1686   -6.9211
 X7M  C24  C  CH2   0  -0.468  -16.1093  -29.1315   -7.8255
 X7M  C25  C  CH2   0  -0.499  -17.1224  -28.3079   -8.6133
 X7M  C26  C  CR6   0   0.017  -17.9767  -29.0752   -9.5888
 X7M  C27  C  CR16  0  -0.108  -19.2661  -28.6325   -9.8786
 X7M  C29  C  CR16  0  -0.083  -19.6299  -30.2654  -11.4165
 X7M  C30  C  CR16  0  -0.316  -18.3732  -30.8071  -11.1991
 X7M  C31  C  CR16  0  -0.194  -17.5373  -30.2050  -10.2717
 X7M  C32  C  CH2   0  -0.521  -17.7232  -35.0800   -6.7891
 X7M  C33  C  CR6   0   0.151  -18.5432  -34.9503   -8.0425
 X7M  C34  C  CR16  0  -0.295  -19.0937  -33.7226   -8.4070
 X7M  C35  C  CR16  0  -0.228  -19.8513  -33.5973   -9.5614
 X7M  C36  C  CR16  0  -0.273  -20.0690  -34.7005  -10.3778
 X7M  C37  C  CR16  0  -0.236  -19.5262  -35.9276  -10.0260
 X7M  C38  C  CR16  0  -0.327  -18.7713  -36.0486   -8.8656
 X7M  N08  N  NH1   0  -0.615  -15.6267  -34.6132   -7.9615
 X7M  N28  N  N     0  -0.400  -20.0758  -29.1983  -10.7639
 X7M  O05  O  O2    0  -0.518  -14.3857  -34.3245   -9.8282
 X7M  O07  O  O     0  -0.480  -15.1922  -32.5367   -8.7711
 X7M  O21  O  O     0  -0.494  -16.4845  -30.6157   -4.1042
 X7M  S11  S  S2    0   0.018  -14.1296  -33.4320   -5.4529
 X7M  H1   H  HCH2  0   0.269  -12.9993  -30.7815   -5.1391
 X7M  H2   H  HCH2  0   0.281  -13.6589  -30.2850   -3.5933
 X7M  H3   H  HCR6  0   0.255   -9.4009  -33.7588   -1.6029
 X7M  H4   H  HCH2  0   0.287  -16.2997  -34.1212   -4.6699
 X7M  H5   H  HCH2  0   0.286  -15.3933  -35.4419   -5.3800
 X7M  H6   H  HCH1  0   0.302  -14.9214  -32.4285   -3.4231
 X7M  H7   H  HCH3  0   0.238  -16.2474  -36.4321   -9.9274
 X7M  H8   H  HCH3  0   0.240  -15.7821  -36.8758  -11.5549
 X7M  H9   H  HCH3  0   0.240  -14.5784  -36.9334  -10.2681
 X7M  H10  H  HCH3  0   0.261  -17.0513  -34.1266  -10.6065
 X7M  H11  H  HCH3  0   0.239  -16.0167  -33.0962  -11.6115
 X7M  H12  H  HCH3  0   0.247  -16.7224  -34.5716  -12.2711
 X7M  H13  H  HCH1  0   0.270  -16.7224  -33.1954   -6.9569
 X7M  H14  H  HCH3  0   0.238  -13.1059  -35.4569  -11.7723
 X7M  H15  H  HCH3  0   0.230  -14.3883  -35.3668  -12.9768
 X7M  H16  H  HCH3  0   0.238  -13.7078  -33.8820  -12.3111
 X7M  H17  H  HCR6  0   0.247  -11.0272  -32.1319   -5.2119
 X7M  H18  H  HCR6  0   0.254   -9.2268  -33.3317   -4.0346
 X7M  H19  H  HCR6  0   0.254  -11.3934  -32.9701   -0.3601
 X7M  H20  H  HCR6  0   0.247  -13.1883  -31.7662   -1.5381
 X7M  H21  H  HCH2  0   0.249  -17.4017  -29.6811   -6.1875
 X7M  H22  H  HCH2  0   0.236  -17.3947  -30.8383   -7.5103
 X7M  H23  H  HCH2  0   0.234  -15.4092  -29.6241   -8.5057
 X7M  H24  H  HCH2  0   0.251  -15.5108  -28.4532   -7.2137
 X7M  H25  H  HCH2  0   0.266  -16.5812  -27.5332   -9.1651
 X7M  H26  H  HCH2  0   0.243  -17.7743  -27.7717   -7.9181
 X7M  H27  H  HCR6  0   0.252  -19.6600  -27.7650   -9.3563
 X7M  H28  H  HCR6  0   0.261  -20.3044  -30.7144  -12.1376
 X7M  H29  H  HCR6  0   0.270  -18.0613  -31.6896  -11.7406
 X7M  H30  H  HCR6  0   0.268  -16.5594  -30.6274  -10.0774
 X7M  H31  H  HCH2  0   0.265  -18.3077  -34.7573   -5.9235
 X7M  H32  H  HCH2  0   0.255  -17.4684  -36.1294   -6.6143
 X7M  H33  H  HCR6  0   0.240  -18.9362  -32.8534   -7.7784
 X7M  H34  H  HCR6  0   0.253  -20.2704  -32.6352   -9.8248
 X7M  H35  H  HCR6  0   0.251  -20.6598  -34.6027  -11.2794
 X7M  H36  H  HCR6  0   0.251  -19.6896  -36.7954  -10.6524
 X7M  H37  H  HCR6  0   0.251  -18.3609  -37.0140   -8.5925
 X7M  H38  H  HNH1  0   0.409  -15.3865  -35.5883   -8.0551
 X7M  H39  H  HNH1  0   0.413  -15.1657  -31.5200   -6.8155
 X7M  N22  N  NH1   0  -0.630  -15.7703  -30.9599   -6.2272
 X7M  C10  C  CH2   0  -0.571  -15.6712  -34.3950   -5.5195

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
 X7M  C01  C02  single    1.521  0.020  1.521
 X7M  C04  C02  single    1.522  0.020  1.522
 X7M  C02  C03  single    1.523  0.020  1.523
 X7M  C02  O05  single    1.460  0.020  1.460
 X7M  C37  C36  aromatic  1.387  0.020  1.387
 X7M  C37  C38  aromatic  1.390  0.020  1.390
 X7M  C36  C35  aromatic  1.390  0.020  1.390
 X7M  C29  C30  aromatic  1.386  0.020  1.386
 X7M  C29  N28  aromatic  1.328  0.020  1.328
 X7M  O05  C06  single    1.348  0.020  1.348
 X7M  C30  C31  aromatic  1.386  0.020  1.386
 X7M  C38  C33  aromatic  1.391  0.020  1.391
 X7M  N28  C27  aromatic  1.326  0.020  1.326
 X7M  C35  C34  aromatic  1.386  0.020  1.386
 X7M  C06  O07  double    1.215  0.020  1.215
 X7M  C06  N08  single    1.343  0.020  1.343
 X7M  C31  C26  aromatic  1.391  0.020  1.391
 X7M  C33  C34  aromatic  1.394  0.020  1.394
 X7M  C33  C32  single    1.503  0.020  1.503
 X7M  C27  C26  aromatic  1.394  0.020  1.394
 X7M  N08  C09  single    1.445  0.020  1.445
 X7M  C26  C25  single    1.507  0.020  1.507
 X7M  C09  C32  single    1.533  0.020  1.533
 X7M  C09  C10  single    1.527  0.020  1.527
 X7M  C25  C24  single    1.525  0.020  1.525
 X7M  C10  S11  single    1.819  0.020  1.819
 X7M  S11  C12  single    1.818  0.020  1.818
 X7M  C24  C23  single    1.523  0.020  1.523
 X7M  C23  N22  single    1.445  0.020  1.445
 X7M  N22  C20  single    1.335  0.020  1.335
 X7M  C13  C12  single    1.539  0.020  1.539
 X7M  C13  C14  single    1.503  0.020  1.503
 X7M  C20  C12  single    1.528  0.020  1.528
 X7M  C20  O21  double    1.224  0.020  1.224
 X7M  C15  C14  aromatic  1.391  0.020  1.391
 X7M  C15  C16  aromatic  1.389  0.020  1.389
 X7M  C14  C19  aromatic  1.393  0.020  1.393
 X7M  C16  C17  aromatic  1.388  0.020  1.388
 X7M  C19  C18  aromatic  1.388  0.020  1.388
 X7M  C17  C18  aromatic  1.390  0.020  1.390
 X7M  C13  H1   single    0.970  0.020  1.090
 X7M  C13  H2   single    0.970  0.020  1.090
 X7M  C17  H3   single    0.930  0.020  1.080
 X7M  C10  H4   single    0.970  0.020  1.090
 X7M  C10  H5   single    0.970  0.020  1.090
 X7M  C12  H6   single    0.970  0.020  1.090
 X7M  C03  H7   single    0.970  0.020  1.090
 X7M  C03  H8   single    0.970  0.020  1.090
 X7M  C03  H9   single    0.970  0.020  1.090
 X7M  C04  H10  single    0.970  0.020  1.090
 X7M  C04  H11  single    0.970  0.020  1.090
 X7M  C04  H12  single    0.970  0.020  1.090
 X7M  C09  H13  single    0.970  0.020  1.090
 X7M  C01  H14  single    0.970  0.020  1.090
 X7M  C01  H15  single    0.970  0.020  1.090
 X7M  C01  H16  single    0.970  0.020  1.090
 X7M  C15  H17  single    0.930  0.020  1.080
 X7M  C16  H18  single    0.930  0.020  1.080
 X7M  C18  H19  single    0.930  0.020  1.080
 X7M  C19  H20  single    0.930  0.020  1.080
 X7M  C23  H21  single    0.970  0.020  1.090
 X7M  C23  H22  single    0.970  0.020  1.090
 X7M  C24  H23  single    0.970  0.020  1.090
 X7M  C24  H24  single    0.970  0.020  1.090
 X7M  C25  H25  single    0.970  0.020  1.090
 X7M  C25  H26  single    0.970  0.020  1.090
 X7M  C27  H27  single    0.930  0.020  1.080
 X7M  C29  H28  single    0.930  0.020  1.080
 X7M  C30  H29  single    0.930  0.020  1.080
 X7M  C31  H30  single    0.930  0.020  1.080
 X7M  C32  H31  single    0.970  0.020  1.090
 X7M  C32  H32  single    0.970  0.020  1.090
 X7M  C34  H33  single    0.930  0.020  1.080
 X7M  C35  H34  single    0.930  0.020  1.080
 X7M  C36  H35  single    0.930  0.020  1.080
 X7M  C37  H36  single    0.930  0.020  1.080
 X7M  C38  H37  single    0.930  0.020  1.080
 X7M  N08  H38  single    0.860  0.020  1.020
 X7M  N22  H39  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
 X7M  H2   C13  H1   106.62  3.000
 X7M  H2   C13  C14  109.67  3.000
 X7M  H1   C13  C14  110.27  3.000
 X7M  H2   C13  C12  107.38  3.000
 X7M  H1   C13  C12  109.45  3.000
 X7M  C14  C13  C12  113.20  3.000
 X7M  H3   C17  C18  120.22  3.000
 X7M  H3   C17  C16  120.20  3.000
 X7M  C18  C17  C16  119.57  3.000
 X7M  O21  C20  N22  124.57  3.000
 X7M  O21  C20  C12  119.20  3.000
 X7M  N22  C20  C12  116.13  3.000
 X7M  H6   C12  S11  108.41  3.000
 X7M  H6   C12  C20  106.72  3.000
 X7M  S11  C12  C20  115.90  3.000
 X7M  H6   C12  C13  108.97  3.000
 X7M  C20  C12  C13  108.54  3.000
 X7M  S11  C12  C13  108.15  3.000
 X7M  C19  C14  C15  118.66  3.000
 X7M  C19  C14  C13  120.30  3.000
 X7M  C15  C14  C13  121.04  3.000
 X7M  O05  C02  C01  103.88  3.000
 X7M  O05  C02  C04  110.76  3.000
 X7M  C01  C02  C04  110.85  3.000
 X7M  O05  C02  C03  110.07  3.000
 X7M  C04  C02  C03  110.85  3.000
 X7M  C01  C02  C03  110.23  3.000
 X7M  H9   C03  H8   107.82  3.000
 X7M  H9   C03  H7   109.02  3.000
 X7M  H8   C03  H7   106.75  3.000
 X7M  H9   C03  C02  111.20  3.000
 X7M  H8   C03  C02  109.71  3.000
 X7M  H7   C03  C02  112.15  3.000
 X7M  H12  C04  H11  107.90  3.000
 X7M  H12  C04  H10  106.97  3.000
 X7M  H11  C04  H10  108.61  3.000
 X7M  H12  C04  C02  109.24  3.000
 X7M  H11  C04  C02  111.41  3.000
 X7M  H10  C04  C02  112.50  3.000
 X7M  O07  C06  O05  120.65  3.000
 X7M  O07  C06  N08  125.07  3.000
 X7M  O05  C06  N08  114.21  3.000
 X7M  H13  C09  N08  107.51  3.000
 X7M  H13  C09  C32  108.29  3.000
 X7M  N08  C09  C32  110.45  3.000
 X7M  H13  C09  C10  109.23  3.000
 X7M  C32  C09  C10  110.12  3.000
 X7M  N08  C09  C10  111.15  3.000
 X7M  H16  C01  H15  107.99  3.000
 X7M  H16  C01  H14  108.44  3.000
 X7M  H15  C01  H14  107.75  3.000
 X7M  H16  C01  C02  111.33  3.000
 X7M  H15  C01  C02  110.07  3.000
 X7M  H14  C01  C02  111.14  3.000
 X7M  H17  C15  C16  119.64  3.000
 X7M  H17  C15  C14  119.59  3.000
 X7M  C16  C15  C14  120.77  3.000
 X7M  H18  C16  C15  119.81  3.000
 X7M  H18  C16  C17  120.07  3.000
 X7M  C15  C16  C17  120.12  3.000
 X7M  H19  C18  C19  119.81  3.000
 X7M  H19  C18  C17  120.10  3.000
 X7M  C19  C18  C17  120.09  3.000
 X7M  H20  C19  C18  119.60  3.000
 X7M  H20  C19  C14  119.62  3.000
 X7M  C18  C19  C14  120.79  3.000
 X7M  H22  C23  H21  107.20  3.000
 X7M  H22  C23  N22  108.69  3.000
 X7M  H21  C23  N22  108.96  3.000
 X7M  H22  C23  C24  110.17  3.000
 X7M  H21  C23  C24  110.30  3.000
 X7M  N22  C23  C24  111.40  3.000
 X7M  H24  C24  H23  106.10  3.000
 X7M  H24  C24  C25  108.55  3.000
 X7M  H23  C24  C25  110.32  3.000
 X7M  H24  C24  C23  108.96  3.000
 X7M  H23  C24  C23  109.68  3.000
 X7M  C25  C24  C23  112.99  3.000
 X7M  H26  C25  H25  105.56  3.000
 X7M  H26  C25  C26  108.86  3.000
 X7M  H25  C25  C26  108.33  3.000
 X7M  H26  C25  C24  109.42  3.000
 X7M  H25  C25  C24  108.32  3.000
 X7M  C26  C25  C24  115.86  3.000
 X7M  C31  C26  C27  116.62  3.000
 X7M  C27  C26  C25  119.83  3.000
 X7M  C31  C26  C25  123.52  3.000
 X7M  H27  C27  N28  116.12  3.000
 X7M  H27  C27  C26  119.28  3.000
 X7M  N28  C27  C26  124.61  3.000
 X7M  H28  C29  N28  116.78  3.000
 X7M  H28  C29  C30  120.43  3.000
 X7M  N28  C29  C30  122.79  3.000
 X7M  H29  C30  C31  121.04  3.000
 X7M  H29  C30  C29  120.14  3.000
 X7M  C31  C30  C29  118.82  3.000
 X7M  H30  C31  C30  119.69  3.000
 X7M  H30  C31  C26  120.92  3.000
 X7M  C30  C31  C26  119.39  3.000
 X7M  H32  C32  H31  106.33  3.000
 X7M  H32  C32  C33  110.06  3.000
 X7M  H31  C32  C33  110.07  3.000
 X7M  H32  C32  C09  109.61  3.000
 X7M  H31  C32  C09  107.76  3.000
 X7M  C33  C32  C09  112.78  3.000
 X7M  C38  C33  C34  118.41  3.000
 X7M  C34  C33  C32  120.62  3.000
 X7M  C38  C33  C32  120.97  3.000
 X7M  H33  C34  C35  119.32  3.000
 X7M  H33  C34  C33  119.81  3.000
 X7M  C35  C34  C33  120.87  3.000
 X7M  H34  C35  C36  120.15  3.000
 X7M  H34  C35  C34  119.65  3.000
 X7M  C36  C35  C34  120.20  3.000
 X7M  H35  C36  C37  120.32  3.000
 X7M  H35  C36  C35  120.21  3.000
 X7M  C37  C36  C35  119.47  3.000
 X7M  H36  C37  C38  119.70  3.000
 X7M  H36  C37  C36  120.22  3.000
 X7M  C38  C37  C36  120.09  3.000
 X7M  H37  C38  C37  119.58  3.000
 X7M  H37  C38  C33  119.46  3.000
 X7M  C37  C38  C33  120.96  3.000
 X7M  H38  N08  C09  117.22  3.000
 X7M  H38  N08  C06  118.04  3.000
 X7M  C09  N08  C06  124.60  3.000
 X7M  C29  N28  C27  117.77  3.000
 X7M  C06  O05  C02  120.65  3.000
 X7M  C12  S11  C10  102.20  3.000
 X7M  H39  N22  C23  115.67  3.000
 X7M  H39  N22  C20  118.56  3.000
 X7M  C23  N22  C20  125.01  3.000
 X7M  H5   C10  H4   106.71  3.000
 X7M  H5   C10  S11  106.69  3.000
 X7M  H4   C10  S11  109.06  3.000
 X7M  H5   C10  C09  109.63  3.000
 X7M  H4   C10  C09  110.53  3.000
 X7M  S11  C10  C09  113.90  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
 X7M  CONST_01  C14  C15  C16  C17     0.00   0.0  0
 X7M  CONST_02  C14  C19  C18  C17     0.00   0.0  0
 X7M  CONST_03  C18  C19  C14  C15     0.00   0.0  0
 X7M  CONST_04  C18  C17  C16  C15     0.00   0.0  0
 X7M  CONST_05  C19  C14  C15  C16     0.00   0.0  0
 X7M  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 X7M  CONST_07  C29  C30  C31  C26     0.00   0.0  0
 X7M  CONST_08  C29  N28  C27  C26     0.00   0.0  0
 X7M  CONST_09  C30  C29  N28  C27     0.00   0.0  0
 X7M  CONST_10  C30  C31  C26  C27     0.00   0.0  0
 X7M  CONST_11  N28  C29  C30  C31     0.00   0.0  0
 X7M  CONST_12  N28  C27  C26  C31     0.00   0.0  0
 X7M  CONST_13  C36  C37  C38  C33     0.00   0.0  0
 X7M  CONST_14  C36  C35  C34  C33     0.00   0.0  0
 X7M  CONST_15  C37  C36  C35  C34     0.00   0.0  0
 X7M  CONST_16  C37  C38  C33  C34     0.00   0.0  0
 X7M  CONST_17  C38  C37  C36  C35     0.00   0.0  0
 X7M  CONST_18  C38  C33  C34  C35     0.00   0.0  0
 X7M  CONST_19  C16  C15  C14  C13   180.00   0.0  0
 X7M  CONST_20  C18  C19  C14  C13   180.00   0.0  0
 X7M  CONST_21  C30  C31  C26  C25   180.00   0.0  0
 X7M  CONST_22  N28  C27  C26  C25   180.00   0.0  0
 X7M  CONST_23  C37  C38  C33  C32   180.00   0.0  0
 X7M  CONST_24  C35  C34  C33  C32   180.00   0.0  0
 X7M  CONST_25  H17  C15  C16  C17   180.00   0.0  0
 X7M  CONST_26  H20  C19  C18  C17   180.00   0.0  0
 X7M  CONST_27  H18  C16  C15  C14   180.00   0.0  0
 X7M  CONST_28  H19  C18  C19  C14   180.00   0.0  0
 X7M  CONST_29  H3   C17  C16  C15   180.00   0.0  0
 X7M  CONST_30  H29  C30  C31  C26   180.00   0.0  0
 X7M  CONST_31  H28  C29  N28  C27   180.00   0.0  0
 X7M  CONST_32  H30  C31  C26  C27   180.00   0.0  0
 X7M  CONST_33  H27  C27  N28  C29   180.00   0.0  0
 X7M  CONST_34  H36  C37  C38  C33   180.00   0.0  0
 X7M  CONST_35  H34  C35  C34  C33   180.00   0.0  0
 X7M  CONST_36  H35  C36  C35  C34   180.00   0.0  0
 X7M  CONST_37  H37  C38  C33  C34   180.00   0.0  0
 X7M  CONST_38  H33  C34  C35  C36   180.00   0.0  0
 X7M  CONST_39  C23  N22  C20  C12   180.00   0.0  0
 X7M  CONST_40  O21  C20  N22  C23     0.00   0.0  0
 X7M  CONST_41  H39  N22  C20  C12     0.00   0.0  0
 X7M  Var_01    C15  C14  C13  C12   104.85  30.0  2
 X7M  Var_02    C38  C33  C32  C09   116.74  30.0  2
 X7M  Var_03    C31  C26  C25  C24   -32.08  30.0  2
 X7M  Var_04    C26  C25  C24  C23   -63.07  30.0  1
 X7M  Var_05    C24  C23  N22  C20   127.26  30.0  1
 X7M  Var_06    C09  C10  S11  C12   103.48  30.0  2
 X7M  Var_07    O07  C06  O05  C02  -103.27  30.0  3
 X7M  Var_08    C01  C02  O05  C06   156.10  30.0  2
 X7M  Var_09    O05  C06  N08  C09  -179.40  30.0  1
 X7M  Var_10    N22  C23  C24  C25   177.98  30.0  3
 X7M  Var_11    H14  C01  C02  C03   -58.62  30.0  3
 X7M  Var_12    H10  C04  C02  C03    57.70  30.0  3
 X7M  Var_13    H7   C03  C02  C04   -52.16  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
 X7M  chir_01  C12  S11  C13  C20  negativ
 X7M  chir_02  C09  N08  C32  C10  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
 X7M  plan-1  C13  0.020
 X7M  plan-1  C17  0.020
 X7M  plan-1  C14  0.020
 X7M  plan-1  C15  0.020
 X7M  plan-1  C16  0.020
 X7M  plan-1  C18  0.020
 X7M  plan-1  C19  0.020
 X7M  plan-1  H3   0.020
 X7M  plan-1  H17  0.020
 X7M  plan-1  H18  0.020
 X7M  plan-1  H19  0.020
 X7M  plan-1  H20  0.020
 X7M  plan-2  C25  0.020
 X7M  plan-2  C26  0.020
 X7M  plan-2  C27  0.020
 X7M  plan-2  C29  0.020
 X7M  plan-2  C30  0.020
 X7M  plan-2  C31  0.020
 X7M  plan-2  N28  0.020
 X7M  plan-2  H27  0.020
 X7M  plan-2  H28  0.020
 X7M  plan-2  H29  0.020
 X7M  plan-2  H30  0.020
 X7M  plan-3  C32  0.020
 X7M  plan-3  C33  0.020
 X7M  plan-3  C34  0.020
 X7M  plan-3  C35  0.020
 X7M  plan-3  C36  0.020
 X7M  plan-3  C37  0.020
 X7M  plan-3  C38  0.020
 X7M  plan-3  H33  0.020
 X7M  plan-3  H34  0.020
 X7M  plan-3  H35  0.020
 X7M  plan-3  H36  0.020
 X7M  plan-3  H37  0.020
 X7M  plan-4  C20  0.020
 X7M  plan-4  C12  0.020
 X7M  plan-4  C23  0.020
 X7M  plan-4  O21  0.020
 X7M  plan-4  H39  0.020
 X7M  plan-4  N22  0.020
 X7M  plan-5  C06  0.020
 X7M  plan-5  N08  0.020
 X7M  plan-5  O05  0.020
 X7M  plan-5  O07  0.020

