# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 16:50:18 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: Nalpha-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-N-{(1S)-1-[(E)-2-(phenylsulfonyl)ethenyl]butyl}-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CC[C@@H](CC2)N3CCOCC3)/C=C/[S](=O)(=O)c4ccccc4
#
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
 MYP  MYP  Nalpha-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-N-{(1S)-1-[(E)-2-(phenylsulfonyl)ethenyl]butyl}-L-phenylalaninamide  ligand  83  41  .  2022-03-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MYP
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
 MYP  N3    N  NT    0  -0.475   1.7173   -4.4940  -2.2352
 MYP  C23   C  CH1   0  -0.015   1.6682   -1.5701  -2.1333
 MYP  C21   C  CH2   0  -0.326   0.5658   -3.7695  -2.7417
 MYP  C22   C  CH2   0  -0.469   0.9588   -2.3785  -3.2264
 MYP  C25   C  CH2   0  -0.366   2.3173   -3.7875  -1.1192
 MYP  C24   C  CH2   0  -0.455   2.8069   -2.4052  -1.5331
 MYP  C20   C  C     0   0.745   2.4272   -5.2678  -3.1143
 MYP  O4    O  O     0  -0.544   1.9510   -5.6410  -4.1829
 MYP  N4    N  NT    0  -0.435   2.1630   -0.2940  -2.6489
 MYP  C29   C  CH2   0  -0.311   2.8261    0.5003  -1.6248
 MYP  C28   C  CH2   0  -0.187   3.3363    1.8085  -2.1967
 MYP  C26   C  CH2   0  -0.311   1.1145    0.5092  -3.2621
 MYP  C27   C  CH2   0  -0.187   1.6722    1.8164  -3.7905
 MYP  O5    O  O2    0  -0.482   2.3054    2.5689  -2.7823
 MYP  N2    N  NH1   0  -0.694   3.6705   -5.6599  -2.7258
 MYP  C12   C  CH1   0  -0.176   4.5045   -6.4435  -3.5989
 MYP  C13   C  CH2   0  -0.524   5.2617   -5.5707  -4.6215
 MYP  C14   C  CR6   0   0.116   5.9991   -6.3977  -5.6345
 MYP  C15   C  CR16  0  -0.293   7.3647   -6.6417  -5.5218
 MYP  C19   C  CR16  0  -0.308   5.3001   -6.9839  -6.6884
 MYP  C16   C  CR16  0  -0.220   8.0193   -7.4512  -6.4405
 MYP  C18   C  CR16  0  -0.239   5.9498   -7.7925  -7.6097
 MYP  C17   C  CR16  0  -0.270   7.3133   -8.0277  -7.4872
 MYP  C11   C  C     0   0.569   5.5077   -7.1989  -2.7367
 MYP  O3    O  O     0  -0.492   6.0525   -6.6543  -1.7859
 MYP  N1    N  NH1   0  -0.630   5.7648   -8.4536  -3.1235
 MYP  C7    C  CH1   0  -0.147   6.7276   -9.3091  -2.4564
 MYP  C8    C  CH2   0  -0.414   6.0416  -10.1973  -1.4091
 MYP  C9    C  CH2   0  -0.429   7.0105  -11.0258  -0.5747
 MYP  CT    C  C1    0  -0.098   7.4284  -10.1557  -3.4756
 MYP  C4    C  CR6   0  -0.179  10.4150  -10.4206  -5.7776
 MYP  C1    C  CR16  0  -0.233  11.8150   -8.8790  -7.5802
 MYP  C2    C  CR16  0  -0.243  12.2548   -8.9745  -6.2651
 MYP  C3    C  CR16  0  -0.232  11.5612   -9.7569  -5.3557
 MYP  C5    C  CR16  0  -0.234   9.9651  -10.3358  -7.0868
 MYP  C6    C  CR16  0  -0.248  10.6788   -9.5622  -7.9909
 MYP  S1    S  S     0   1.214   9.5286  -11.4155  -4.6108
 MYP  O1    O  OS    0  -0.656   8.5055  -12.1697  -5.3291
 MYP  O2    O  OS    0  -0.661  10.5073  -12.1358  -3.8001
 MYP  H231  H  HCH1  0   0.189   0.9306   -1.3916  -1.3266
 MYP  H211  H  HCH2  0   0.242  -0.1603   -3.6852  -1.9282
 MYP  H212  H  HCH2  0   0.266   0.0894   -4.3341  -3.5378
 MYP  H221  H  HCH2  0   0.228   1.6128   -2.4602  -4.1010
 MYP  H222  H  HCH2  0   0.248   0.0470   -1.8761  -3.5525
 MYP  H251  H  HCH2  0   0.261   3.1138   -4.3663  -0.6554
 MYP  H252  H  HCH2  0   0.259   1.5498   -3.6867  -0.3470
 MYP  H241  H  HCH2  0   0.250   3.2247   -1.9243  -0.6479
 MYP  H242  H  HCH2  0   0.228   3.6161   -2.4981  -2.2653
 MYP  H291  H  HCH2  0   0.246   3.6916   -0.0331  -1.2320
 MYP  H292  H  HCH2  0   0.195   2.1559    0.7057  -0.7716
 MYP  H281  H  HCH2  0   0.237   3.7794    2.4090  -1.4008
 MYP  H282  H  HCH2  0   0.199   4.1215    1.5971  -2.9369
 MYP  H261  H  HCH2  0   0.195   0.2930    0.7154  -2.5538
 MYP  H262  H  HCH2  0   0.246   0.6807   -0.0176  -4.1118
 MYP  H271  H  HCH2  0   0.199   2.3773    1.6034  -4.6071
 MYP  H272  H  HCH2  0   0.237   0.8617    2.4234  -4.1970
 MYP  HN2   H  HNH1  0   0.397   4.1294   -5.2434  -1.9330
 MYP  H112  H  HCH1  0   0.276   3.8710   -7.1475  -4.1420
 MYP  H131  H  HCH2  0   0.256   5.9433   -4.9041  -4.0876
 MYP  H132  H  HCH2  0   0.269   4.5234   -4.9420  -5.1233
 MYP  H15   H  HCR6  0   0.245   7.9236   -6.1962  -4.7069
 MYP  H19   H  HCR6  0   0.248   4.2360   -6.8004  -6.7897
 MYP  H16   H  HCR6  0   0.244   9.0816   -7.6333  -6.3376
 MYP  H18   H  HCR6  0   0.253   5.3932   -8.2369  -8.4248
 MYP  H17   H  HCR6  0   0.250   7.8215   -8.6545  -8.2084
 MYP  HN1   H  HNH1  0   0.405   5.2347   -8.8404  -3.8888
 MYP  HC7   H  HCH1  0   0.276   7.4546   -8.6659  -1.9564
 MYP  HC81  H  HCH2  0   0.229   5.3227  -10.8525  -1.9115
 MYP  HC82  H  HCH2  0   0.245   5.4636   -9.5431  -0.7508
 MYP  H101  H  HCH3  0   0.220   5.5852  -12.5456   0.0303
 MYP  H102  H  HCH3  0   0.220   5.7260  -11.2069   1.1661
 MYP  H103  H  HCH3  0   0.231   6.9921  -12.4276   1.0830
 MYP  HC91  H  HCH2  0   0.221   7.7342  -10.3592  -0.0959
 MYP  HC92  H  HCH2  0   0.225   7.5887  -11.6904  -1.2212
 MYP  HCM   H  H     0   0.326   9.4271   -9.6827  -2.9216
 MYP  HCT   H  H     0   0.303   6.7973  -10.7549  -4.1266
 MYP  HC1   H  HCR6  0   0.275  12.3625   -8.2705  -8.2874
 MYP  HC2   H  HCR6  0   0.276  13.1448   -8.4477  -5.9489
 MYP  HC3   H  HCR6  0   0.287  11.9150   -9.8430  -4.3366
 MYP  HC5   H  HCR6  0   0.287   9.0720  -10.8574  -7.4015
 MYP  HC6   H  HCR6  0   0.276  10.3433   -9.4923  -9.0169
 MYP  CM    C  C1    0  -0.461   8.7474  -10.2515  -3.5462
 MYP  C10   C  CH3   0  -0.662   6.2896  -11.8469   0.4853

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
 MYP  N3   C21   single    1.452  0.020  1.452
 MYP  N3   C25   single    1.451  0.020  1.451
 MYP  N3   C20   single    1.370  0.020  1.370
 MYP  C23  C22   single    1.534  0.020  1.534
 MYP  C23  C24   single    1.534  0.020  1.534
 MYP  C23  N4    single    1.463  0.020  1.463
 MYP  C23  H231  single    0.970  0.020  1.090
 MYP  C21  C22   single    1.525  0.020  1.525
 MYP  C21  H211  single    0.970  0.020  1.090
 MYP  C21  H212  single    0.970  0.020  1.090
 MYP  C22  H221  single    0.970  0.020  1.090
 MYP  C22  H222  single    0.970  0.020  1.090
 MYP  C25  C24   single    1.524  0.020  1.524
 MYP  C25  H251  single    0.970  0.020  1.090
 MYP  C25  H252  single    0.970  0.020  1.090
 MYP  C24  H241  single    0.970  0.020  1.090
 MYP  C24  H242  single    0.970  0.020  1.090
 MYP  C20  O4    double    1.228  0.020  1.228
 MYP  C20  N2    single    1.360  0.020  1.360
 MYP  N4   C29   single    1.456  0.020  1.456
 MYP  N4   C26   single    1.456  0.020  1.456
 MYP  C29  C28   single    1.516  0.020  1.516
 MYP  C29  H291  single    0.970  0.020  1.090
 MYP  C29  H292  single    0.970  0.020  1.090
 MYP  C28  O5    single    1.409  0.020  1.409
 MYP  C28  H281  single    0.970  0.020  1.090
 MYP  C28  H282  single    0.970  0.020  1.090
 MYP  C26  C27   single    1.516  0.020  1.516
 MYP  C26  H261  single    0.970  0.020  1.090
 MYP  C26  H262  single    0.970  0.020  1.090
 MYP  C27  O5    single    1.408  0.020  1.408
 MYP  C27  H271  single    0.970  0.020  1.090
 MYP  C27  H272  single    0.970  0.020  1.090
 MYP  N2   C12   single    1.439  0.020  1.439
 MYP  N2   HN2   single    0.860  0.020  1.020
 MYP  C12  C13   single    1.543  0.020  1.543
 MYP  C12  C11   single    1.523  0.020  1.523
 MYP  C12  H112  single    0.970  0.020  1.090
 MYP  C13  C14   single    1.501  0.020  1.501
 MYP  C13  H131  single    0.970  0.020  1.090
 MYP  C13  H132  single    0.970  0.020  1.090
 MYP  C14  C15   aromatic  1.392  0.020  1.392
 MYP  C14  C19   aromatic  1.394  0.020  1.394
 MYP  C15  C16   aromatic  1.388  0.020  1.388
 MYP  C15  H15   single    0.930  0.020  1.080
 MYP  C19  C18   aromatic  1.387  0.020  1.387
 MYP  C19  H19   single    0.930  0.020  1.080
 MYP  C16  C17   aromatic  1.388  0.020  1.388
 MYP  C16  H16   single    0.930  0.020  1.080
 MYP  C18  C17   aromatic  1.389  0.020  1.389
 MYP  C18  H18   single    0.930  0.020  1.080
 MYP  C17  H17   single    0.930  0.020  1.080
 MYP  C11  O3    double    1.224  0.020  1.224
 MYP  C11  N1    single    1.338  0.020  1.338
 MYP  N1   C7    single    1.450  0.020  1.450
 MYP  N1   HN1   single    0.860  0.020  1.020
 MYP  C7   C8    single    1.535  0.020  1.535
 MYP  C7   CT    single    1.499  0.020  1.499
 MYP  C7   HC7   single    0.970  0.020  1.090
 MYP  C8   C9    single    1.524  0.020  1.524
 MYP  C8   HC81  single    0.970  0.020  1.090
 MYP  C8   HC82  single    0.970  0.020  1.090
 MYP  C10  C9    single    1.522  0.020  1.522
 MYP  C10  H101  single    0.970  0.020  1.090
 MYP  C10  H102  single    0.970  0.020  1.090
 MYP  C10  H103  single    0.970  0.020  1.090
 MYP  C9   HC91  single    0.970  0.020  1.090
 MYP  C9   HC92  single    0.970  0.020  1.090
 MYP  CM   CT    double    1.324  0.020  1.324
 MYP  CM   S1    single    1.760  0.020  1.760
 MYP  CM   HCM   single    0.930  0.020  1.080
 MYP  CT   HCT   single    0.930  0.020  1.080
 MYP  C4   C3    aromatic  1.390  0.020  1.390
 MYP  C4   C5    aromatic  1.387  0.020  1.387
 MYP  C4   S1    single    1.771  0.020  1.771
 MYP  C1   C2    aromatic  1.390  0.020  1.390
 MYP  C1   C6    aromatic  1.388  0.020  1.388
 MYP  C1   HC1   single    0.930  0.020  1.080
 MYP  C2   C3    aromatic  1.386  0.020  1.386
 MYP  C2   HC2   single    0.930  0.020  1.080
 MYP  C3   HC3   single    0.930  0.020  1.080
 MYP  C5   C6    aromatic  1.387  0.020  1.387
 MYP  C5   HC5   single    0.930  0.020  1.080
 MYP  C6   HC6   single    0.930  0.020  1.080
 MYP  S1   O1    double    1.460  0.020  1.460
 MYP  S1   O2    double    1.461  0.020  1.461

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
 MYP  C20   N3   C25   123.68  3.000
 MYP  C20   N3   C21   117.98  3.000
 MYP  C25   N3   C21   110.70  3.000
 MYP  H231  C23  N4    109.97  3.000
 MYP  H231  C23  C24   107.28  3.000
 MYP  N4    C23  C24   111.21  3.000
 MYP  H231  C23  C22   107.22  3.000
 MYP  N4    C23  C22   111.42  3.000
 MYP  C24   C23  C22   109.59  3.000
 MYP  H212  C21  H211  107.11  3.000
 MYP  H212  C21  C22   110.75  3.000
 MYP  H211  C21  C22   109.71  3.000
 MYP  H212  C21  N3    110.14  3.000
 MYP  H211  C21  N3    107.79  3.000
 MYP  C22   C21  N3    111.21  3.000
 MYP  H222  C22  H221  107.15  3.000
 MYP  H222  C22  C21   107.44  3.000
 MYP  H221  C22  C21   109.86  3.000
 MYP  H222  C22  C23   110.92  3.000
 MYP  H221  C22  C23   109.41  3.000
 MYP  C21   C22  C23   111.94  3.000
 MYP  H252  C25  H251  105.17  3.000
 MYP  H252  C25  C24   109.49  3.000
 MYP  H251  C25  C24   111.29  3.000
 MYP  H252  C25  N3    107.33  3.000
 MYP  H251  C25  N3    111.81  3.000
 MYP  C24   C25  N3    111.45  3.000
 MYP  H242  C24  H241  107.27  3.000
 MYP  H242  C24  C25   110.00  3.000
 MYP  H241  C24  C25   107.62  3.000
 MYP  H242  C24  C23   109.45  3.000
 MYP  H241  C24  C23   111.22  3.000
 MYP  C25   C24  C23   111.20  3.000
 MYP  N2    C20  O4    121.02  3.000
 MYP  N2    C20  N3    116.96  3.000
 MYP  O4    C20  N3    121.96  3.000
 MYP  C26   N4   C29   108.86  3.000
 MYP  C26   N4   C23   112.71  3.000
 MYP  C29   N4   C23   112.47  3.000
 MYP  H292  C29  H291  107.13  3.000
 MYP  H292  C29  C28   109.58  3.000
 MYP  H291  C29  C28   106.92  3.000
 MYP  H292  C29  N4    111.63  3.000
 MYP  H291  C29  N4    110.38  3.000
 MYP  C28   C29  N4    111.02  3.000
 MYP  H282  C28  H281  107.87  3.000
 MYP  H282  C28  O5    110.28  3.000
 MYP  H281  C28  O5    107.66  3.000
 MYP  H282  C28  C29   109.17  3.000
 MYP  H281  C28  C29   109.66  3.000
 MYP  O5    C28  C29   112.11  3.000
 MYP  H262  C26  H261  107.11  3.000
 MYP  H262  C26  C27   106.95  3.000
 MYP  H261  C26  C27   109.65  3.000
 MYP  H262  C26  N4    110.38  3.000
 MYP  H261  C26  N4    111.63  3.000
 MYP  C27   C26  N4    110.95  3.000
 MYP  H272  C27  H271  107.90  3.000
 MYP  H272  C27  O5    107.67  3.000
 MYP  H271  C27  O5    110.29  3.000
 MYP  H272  C27  C26   109.65  3.000
 MYP  H271  C27  C26   109.12  3.000
 MYP  O5    C27  C26   112.11  3.000
 MYP  C27   O5   C28   109.77  3.000
 MYP  HN2   N2   C12   116.04  3.000
 MYP  HN2   N2   C20   121.50  3.000
 MYP  C12   N2   C20   120.88  3.000
 MYP  H112  C12  C11   110.12  3.000
 MYP  H112  C12  C13   108.65  3.000
 MYP  C11   C12  C13   109.42  3.000
 MYP  H112  C12  N2    108.46  3.000
 MYP  C11   C12  N2    107.95  3.000
 MYP  C13   C12  N2    112.23  3.000
 MYP  H132  C13  H131  107.16  3.000
 MYP  H132  C13  C14   109.83  3.000
 MYP  H131  C13  C14   111.06  3.000
 MYP  H132  C13  C12   107.37  3.000
 MYP  H131  C13  C12   109.11  3.000
 MYP  C14   C13  C12   112.13  3.000
 MYP  C19   C14  C15   118.65  3.000
 MYP  C19   C14  C13   119.71  3.000
 MYP  C15   C14  C13   121.59  3.000
 MYP  H15   C15  C16   119.61  3.000
 MYP  H15   C15  C14   119.65  3.000
 MYP  C16   C15  C14   120.74  3.000
 MYP  H19   C19  C18   119.74  3.000
 MYP  H19   C19  C14   119.43  3.000
 MYP  C18   C19  C14   120.82  3.000
 MYP  H16   C16  C17   120.06  3.000
 MYP  H16   C16  C15   119.85  3.000
 MYP  C17   C16  C15   120.09  3.000
 MYP  H18   C18  C17   120.11  3.000
 MYP  H18   C18  C19   119.90  3.000
 MYP  C17   C18  C19   119.99  3.000
 MYP  H17   C17  C18   120.02  3.000
 MYP  H17   C17  C16   120.29  3.000
 MYP  C18   C17  C16   119.70  3.000
 MYP  N1    C11  O3    123.81  3.000
 MYP  N1    C11  C12   115.34  3.000
 MYP  O3    C11  C12   120.82  3.000
 MYP  HN1   N1   C7    118.16  3.000
 MYP  HN1   N1   C11   118.57  3.000
 MYP  C7    N1   C11   123.21  3.000
 MYP  HC7   C7   CT    109.44  3.000
 MYP  HC7   C7   C8    109.02  3.000
 MYP  CT    C7   C8    110.24  3.000
 MYP  HC7   C7   N1    107.77  3.000
 MYP  CT    C7   N1    109.32  3.000
 MYP  C8    C7   N1    111.00  3.000
 MYP  HC82  C8   HC81  106.69  3.000
 MYP  HC82  C8   C9    109.38  3.000
 MYP  HC81  C8   C9    110.09  3.000
 MYP  HC82  C8   C7    107.51  3.000
 MYP  HC81  C8   C7    109.07  3.000
 MYP  C9    C8   C7    113.83  3.000
 MYP  HC92  C9   HC91  106.23  3.000
 MYP  HC92  C9   C10   109.54  3.000
 MYP  HC91  C9   C10   109.70  3.000
 MYP  HC92  C9   C8    110.07  3.000
 MYP  HC91  C9   C8    109.21  3.000
 MYP  C10   C9   C8    111.93  3.000
 MYP  HCT   CT   CM    120.43  3.000
 MYP  HCT   CT   C7    116.57  3.000
 MYP  CM    CT   C7    122.87  3.000
 MYP  S1    C4   C5    119.59  3.000
 MYP  S1    C4   C3    118.75  3.000
 MYP  C5    C4   C3    121.65  3.000
 MYP  HC1   C1   C6    119.85  3.000
 MYP  HC1   C1   C2    119.81  3.000
 MYP  C6    C1   C2    120.34  3.000
 MYP  HC2   C2   C3    119.68  3.000
 MYP  HC2   C2   C1    120.23  3.000
 MYP  C3    C2   C1    120.09  3.000
 MYP  HC3   C3   C2    119.95  3.000
 MYP  HC3   C3   C4    121.15  3.000
 MYP  C2    C3   C4    118.89  3.000
 MYP  HC5   C5   C6    120.28  3.000
 MYP  HC5   C5   C4    120.88  3.000
 MYP  C6    C5   C4    118.84  3.000
 MYP  HC6   C6   C5    119.64  3.000
 MYP  HC6   C6   C1    120.18  3.000
 MYP  C5    C6   C1    120.18  3.000
 MYP  O2    S1   O1    119.20  3.000
 MYP  O2    S1   C4    107.89  3.000
 MYP  O1    S1   C4    108.47  3.000
 MYP  O2    S1   CM    106.72  3.000
 MYP  O1    S1   CM    109.16  3.000
 MYP  C4    S1   CM    104.42  3.000
 MYP  HCM   CM   S1    114.66  3.000
 MYP  HCM   CM   CT    123.76  3.000
 MYP  S1    CM   CT    121.47  3.000
 MYP  H103  C10  H102  107.65  3.000
 MYP  H103  C10  H101  107.66  3.000
 MYP  H102  C10  H101  107.59  3.000
 MYP  H103  C10  C9    111.35  3.000
 MYP  H102  C10  C9    111.27  3.000
 MYP  H101  C10  C9    111.14  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
 MYP  CONST_01  C17   C16  C15  C14     0.00   0.0  0
 MYP  CONST_02  C17   C18  C19  C14     0.00   0.0  0
 MYP  CONST_03  C18   C19  C14  C15     0.00   0.0  0
 MYP  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 MYP  CONST_05  C16   C15  C14  C19     0.00   0.0  0
 MYP  CONST_06  C16   C17  C18  C19     0.00   0.0  0
 MYP  CONST_07  C1    C2   C3   C4      0.00   0.0  0
 MYP  CONST_08  C1    C6   C5   C4      0.00   0.0  0
 MYP  CONST_09  C5    C6   C1   C2      0.00   0.0  0
 MYP  CONST_10  C5    C4   C3   C2      0.00   0.0  0
 MYP  CONST_11  C6    C5   C4   C3      0.00   0.0  0
 MYP  CONST_12  C6    C1   C2   C3      0.00   0.0  0
 MYP  CONST_13  C16   C15  C14  C13   180.00   0.0  0
 MYP  CONST_14  C18   C19  C14  C13   180.00   0.0  0
 MYP  CONST_15  S1    C4   C3   C2    180.00   0.0  0
 MYP  CONST_16  S1    C4   C5   C6    180.00   0.0  0
 MYP  CONST_17  H16   C16  C15  C14   180.00   0.0  0
 MYP  CONST_18  H18   C18  C19  C14   180.00   0.0  0
 MYP  CONST_19  H19   C19  C14  C15   180.00   0.0  0
 MYP  CONST_20  H17   C17  C16  C15   180.00   0.0  0
 MYP  CONST_21  H15   C15  C14  C19   180.00   0.0  0
 MYP  CONST_22  HC2   C2   C3   C4    180.00   0.0  0
 MYP  CONST_23  HC6   C6   C5   C4    180.00   0.0  0
 MYP  CONST_24  HC3   C3   C2   C1    180.00   0.0  0
 MYP  CONST_25  HC5   C5   C6   C1    180.00   0.0  0
 MYP  CONST_26  HC1   C1   C2   C3    180.00   0.0  0
 MYP  CONST_28  O4    C20  N3   C25   180.00   0.0  0
 MYP  CONST_31  C12   N2   C20  N3    180.00   0.0  0
 MYP  CONST_32  HN2   N2   C20  N3      0.00   0.0  0
 MYP  CONST_33  C12   N2   C20  O4      0.00   0.0  0
 MYP  CONST_34  C7    N1   C11  C12   180.00   0.0  0
 MYP  CONST_35  C7    N1   C11  O3      0.00   0.0  0
 MYP  CONST_36  HN1   N1   C11  C12     0.00   0.0  0
 MYP  Var_01    C23   C22  C21  N3    -55.66  30.0  1
 MYP  Var_02    C23   C24  C25  N3     56.81  30.0  1
 MYP  Var_03    C28   C29  N4   C23   179.49  30.0  1
 MYP  Var_04    C27   C26  N4   C23  -179.61  30.0  1
 MYP  Var_05    C24   C25  N3   C21   -61.01  30.0  1
 MYP  Var_06    C25   N3   C21  C22    60.13  30.0  1
 MYP  Var_07    O5    C28  C29  N4     57.37  30.0  1
 MYP  Var_08    O5    C27  C26  N4    -57.49  30.0  1
 MYP  Var_09    C26   C27  O5   C28    57.50  30.0  1
 MYP  Var_10    C15   C14  C13  C12   -99.58  30.0  2
 MYP  Var_11    C3    C4   S1   CM     72.65  30.0  3
 MYP  Var_12    C4    S1   CM   CT    116.06  30.0  3
 MYP  Var_13    S1    CM   CT   C7    171.73   0.0  2
 MYP  Var_14    C10   C9   C8   C7    177.72  30.0  3
 MYP  Var_15    H101  C10  C9   C8     60.56  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
 MYP  chir_01  C23  C22  C24  N4   negativ
 MYP  chir_02  C12  N2   C13  C11  negativ
 MYP  chir_03  C7   N1   C8   CT   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
 MYP  plan-1  C7   0.020
 MYP  plan-1  CT   0.020
 MYP  plan-1  S1   0.020
 MYP  plan-1  HCM  0.020
 MYP  plan-1  HCT  0.020
 MYP  plan-1  CM   0.020
 MYP  plan-2  C13  0.020
 MYP  plan-2  C14  0.020
 MYP  plan-2  C15  0.020
 MYP  plan-2  C19  0.020
 MYP  plan-2  C16  0.020
 MYP  plan-2  C18  0.020
 MYP  plan-2  C17  0.020
 MYP  plan-2  H15  0.020
 MYP  plan-2  H19  0.020
 MYP  plan-2  H16  0.020
 MYP  plan-2  H18  0.020
 MYP  plan-2  H17  0.020
 MYP  plan-3  C4   0.020
 MYP  plan-3  C1   0.020
 MYP  plan-3  C2   0.020
 MYP  plan-3  C3   0.020
 MYP  plan-3  C5   0.020
 MYP  plan-3  C6   0.020
 MYP  plan-3  S1   0.020
 MYP  plan-3  HC1  0.020
 MYP  plan-3  HC2  0.020
 MYP  plan-3  HC3  0.020
 MYP  plan-3  HC5  0.020
 MYP  plan-3  HC6  0.020
 MYP  plan-4  C12  0.020
 MYP  plan-4  C11  0.020
 MYP  plan-4  O3   0.020
 MYP  plan-4  N1   0.020
 MYP  plan-4  C7   0.020
 MYP  plan-4  HN1  0.020
 MYP  plan-5  N3   0.020
 MYP  plan-5  C21  0.020
 MYP  plan-5  C25  0.020
 MYP  plan-5  C20  0.020
 MYP  plan-5  O4   0.020
 MYP  plan-5  N2   0.020
 MYP  plan-5  C12  0.020
 MYP  plan-5  HN2  0.020

