# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 14:24:50 2021
#   Inital geometry file: a 177 line input string
#   Ligand name: 4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCc1cn(nn1)c2ccc(c(OCCC3CCNCC3)c2)c4scc(CCc5ccccc5)n4
#
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
 MWW  MWW  4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine  ligand  76  38  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MWW
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
 MWW  C27  C  CH2   0  -0.489  21.7510    0.5694  -75.3542
 MWW  C13  C  CH2   0  -0.422  21.3591   -0.1241  -66.4962
 MWW  C11  C  CH2   0  -0.501  26.3444   -7.2891  -66.5646
 MWW  C15  C  CR6   0   0.138  27.4034   -8.3334  -66.3527
 MWW  C25  C  CR5   0   0.181  22.2501   -0.4591  -74.4020
 MWW  C01  C  CR16  0  -0.254  29.4340  -10.2133  -65.9204
 MWW  C02  C  CR16  0  -0.220  29.3442   -9.5475  -67.1351
 MWW  C03  C  CR16  0  -0.219  28.5087   -9.9414  -64.9216
 MWW  C04  C  CR16  0  -0.293  28.3374   -8.6153  -67.3463
 MWW  C05  C  CR16  0  -0.290  27.5041   -9.0088  -65.1384
 MWW  C06  C  CR16  0  -0.293  24.3341   -3.0587  -71.3758
 MWW  C07  C  CR16  0  -0.263  24.7081   -3.5153  -70.1284
 MWW  C08  C  CR15  0  -0.558  25.0101   -4.2314  -65.3854
 MWW  C09  C  CR16  0  -0.439  22.7863   -1.5396  -70.3157
 MWW  N14  N  N     0  -0.413  25.5314   -4.4590  -67.6006
 MWW  C16  C  CR5   0   0.369  25.7782   -4.8528  -66.3212
 MWW  C17  C  CR6   0   0.429  23.3655   -2.0686  -71.4599
 MWW  C18  C  CR6   0   0.398  23.1935   -1.9886  -69.0638
 MWW  C19  C  CR6   0  -0.035  24.1593   -3.0028  -68.9537
 MWW  C20  C  CR5   0   0.032  24.6017   -3.5516  -67.6739
 MWW  O21  O  O2    0  -0.475  22.7018   -1.5120  -67.9154
 MWW  S22  S  S2    0   0.268  23.9519   -3.1136  -66.1276
 MWW  N26  N  NR5   0  -0.397  22.9647   -1.5900  -72.7201
 MWW  N28  N  N     0  -0.267  22.6401   -1.6960  -74.8027
 MWW  C29  C  CH2   0  -0.421  22.8756    1.2585  -76.1267
 MWW  C31  C  CH2   0  -0.408  22.3420    2.2702  -77.1337
 MWW  C33  C  CH2   0  -0.285  23.4293    3.0429  -77.8651
 MWW  C34  C  CH1   0  -0.236  22.2233    1.0093  -65.9448
 MWW  C35  C  CH2   0  -0.416  21.7945    1.3519  -64.5183
 MWW  C36  C  CH2   0  -0.304  22.6455    2.4742  -63.9276
 MWW  C38  C  CH2   0  -0.423  23.7270    0.7393  -65.9781
 MWW  C37  C  CH2   0  -0.299  24.5008    1.8922  -65.3382
 MWW  C23  C  CR15  0  -0.114  22.4570   -0.3802  -73.0536
 MWW  N24  N  N     0  -0.063  23.0625   -2.3638  -73.7972
 MWW  N32  N  NH1   0  -0.536  24.0732    2.2318  -63.9951
 MWW  H1   H  HCH2  0   0.227  21.1671    1.3162  -74.8115
 MWW  H2   H  HCH2  0   0.244  21.0665    0.0947  -76.0617
 MWW  H3   H  HCH2  0   0.245  27.7346   -5.6396  -66.5636
 MWW  H4   H  HCH2  0   0.239  27.0184   -5.9632  -64.9960
 MWW  H5   H  HCH2  0   0.235  20.3163    0.2036  -66.4721
 MWW  H6   H  HCH2  0   0.235  21.4093   -1.0018  -65.8448
 MWW  H7   H  HCH2  0   0.247  26.0919   -7.2168  -67.6243
 MWW  H8   H  HCH2  0   0.241  25.4271   -7.5727  -66.0429
 MWW  H9   H  HCR6  0   0.235  30.2181  -10.9398  -65.7544
 MWW  H10  H  HCR6  0   0.235  30.0574   -9.7556  -67.9219
 MWW  H11  H  HCR6  0   0.234  28.5661  -10.4588  -63.9729
 MWW  H12  H  HCR6  0   0.225  28.2766   -8.1040  -68.2999
 MWW  H13  H  HCR6  0   0.223  26.7845   -8.8082  -64.3531
 MWW  H14  H  HCR6  0   0.274  24.7864   -3.4658  -72.2676
 MWW  H15  H  HCR6  0   0.259  25.4556   -4.2918  -70.0530
 MWW  H16  H  HCR5  0   0.272  25.0199   -4.3714  -64.3162
 MWW  H17  H  HCR6  0   0.267  22.0028   -0.8024  -70.4063
 MWW  H18  H  HCH2  0   0.208  21.9609    0.3296  -68.5155
 MWW  H19  H  HCH2  0   0.233  20.7719   -0.9772  -68.3911
 MWW  H20  H  HCH2  0   0.232  23.4691    0.4949  -76.6364
 MWW  H21  H  HCH2  0   0.206  23.5457    1.7570  -75.4182
 MWW  H22  H  HNH2  0   0.325  24.8691    2.7108  -79.2659
 MWW  H23  H  HNH2  0   0.321  24.8435    1.5907  -78.1006
 MWW  H25  H  HCH2  0   0.201  21.6960    2.9865  -76.6156
 MWW  H26  H  HCH2  0   0.224  21.7167    1.7572  -77.8699
 MWW  H27  H  HCH2  0   0.174  23.9999    3.6332  -77.1306
 MWW  H28  H  HCH2  0   0.217  22.9506    3.7663  -78.5291
 MWW  H29  H  HCH1  0   0.201  22.0351    1.8947  -66.5698
 MWW  H30  H  HCH2  0   0.214  20.7374    1.6348  -64.4984
 MWW  H31  H  HCH2  0   0.200  21.8859    0.4563  -63.8919
 MWW  H32  H  HCH2  0   0.207  22.4342    3.4067  -64.4630
 MWW  H33  H  HCH2  0   0.224  22.3690    2.6531  -62.8864
 MWW  H34  H  HCH2  0   0.210  23.9505   -0.1940  -65.4494
 MWW  H35  H  HCH2  0   0.219  24.0768    0.5986  -67.0045
 MWW  H36  H  HCH2  0   0.225  25.5688    1.6652  -65.3188
 MWW  H37  H  HCH2  0   0.204  24.3921    2.7872  -65.9616
 MWW  H38  H  HCR5  0   0.266  22.3196    0.4208  -72.3491
 MWW  H39  H  HNH1  0   0.314  24.3183    1.4796  -63.3625
 MWW  C12  C  CH2   0  -0.492  26.8003   -5.9110  -66.0644
 MWW  C10  C  CH2   0  -0.197  21.6616   -0.5435  -67.9222
 MWW  N30  N  NH2   0  -0.751  24.2502    2.1661  -78.6822

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
 MWW  N30  C33  single    1.453  0.020  1.453
 MWW  C33  C31  single    1.521  0.020  1.521
 MWW  C31  C29  single    1.524  0.020  1.524
 MWW  C29  C27  single    1.529  0.020  1.529
 MWW  C27  C25  single    1.488  0.020  1.488
 MWW  N28  C25  aromatic  1.357  0.020  1.357
 MWW  N28  N24  aromatic  1.279  0.020  1.279
 MWW  C25  C23  aromatic  1.366  0.020  1.366
 MWW  N24  N26  aromatic  1.330  0.020  1.330
 MWW  C23  N26  aromatic  1.354  0.020  1.354
 MWW  N26  C17  single    1.406  0.020  1.406
 MWW  C17  C06  aromatic  1.388  0.020  1.388
 MWW  C17  C09  aromatic  1.387  0.020  1.387
 MWW  C06  C07  aromatic  1.380  0.020  1.380
 MWW  C09  C18  aromatic  1.391  0.020  1.391
 MWW  C07  C19  aromatic  1.394  0.020  1.394
 MWW  C18  C19  aromatic  1.405  0.020  1.405
 MWW  C18  O21  single    1.337  0.020  1.337
 MWW  C19  C20  single    1.461  0.020  1.461
 MWW  C10  O21  single    1.421  0.020  1.421
 MWW  C10  C13  single    1.517  0.020  1.517
 MWW  C20  N14  aromatic  1.301  0.020  1.301
 MWW  C20  S22  aromatic  1.734  0.020  1.734
 MWW  C13  C34  single    1.528  0.020  1.528
 MWW  N14  C16  aromatic  1.361  0.020  1.361
 MWW  C38  C34  single    1.528  0.020  1.528
 MWW  C38  C37  single    1.529  0.020  1.529
 MWW  C34  C35  single    1.528  0.020  1.528
 MWW  S22  C08  aromatic  1.709  0.020  1.709
 MWW  C37  N32  single    1.450  0.020  1.450
 MWW  C02  C04  aromatic  1.388  0.020  1.388
 MWW  C02  C01  aromatic  1.388  0.020  1.388
 MWW  C04  C15  aromatic  1.393  0.020  1.393
 MWW  C16  C12  single    1.493  0.020  1.493
 MWW  C16  C08  aromatic  1.361  0.020  1.361
 MWW  C01  C03  aromatic  1.388  0.020  1.388
 MWW  C15  C11  single    1.502  0.020  1.502
 MWW  C15  C05  aromatic  1.393  0.020  1.393
 MWW  C11  C12  single    1.535  0.020  1.535
 MWW  C35  C36  single    1.527  0.020  1.527
 MWW  C03  C05  aromatic  1.388  0.020  1.388
 MWW  N32  C36  single    1.450  0.020  1.450
 MWW  C27  H1   single    0.970  0.020  1.090
 MWW  C27  H2   single    0.970  0.020  1.090
 MWW  C12  H3   single    0.970  0.020  1.090
 MWW  C12  H4   single    0.970  0.020  1.090
 MWW  C13  H5   single    0.970  0.020  1.090
 MWW  C13  H6   single    0.970  0.020  1.090
 MWW  C11  H7   single    0.970  0.020  1.090
 MWW  C11  H8   single    0.970  0.020  1.090
 MWW  C01  H9   single    0.930  0.020  1.080
 MWW  C02  H10  single    0.930  0.020  1.080
 MWW  C03  H11  single    0.930  0.020  1.080
 MWW  C04  H12  single    0.930  0.020  1.080
 MWW  C05  H13  single    0.930  0.020  1.080
 MWW  C06  H14  single    0.930  0.020  1.080
 MWW  C07  H15  single    0.930  0.020  1.080
 MWW  C08  H16  single    0.930  0.020  1.080
 MWW  C09  H17  single    0.930  0.020  1.080
 MWW  C10  H18  single    0.970  0.020  1.090
 MWW  C10  H19  single    0.970  0.020  1.090
 MWW  C29  H20  single    0.970  0.020  1.090
 MWW  C29  H21  single    0.970  0.020  1.090
 MWW  N30  H22  single    0.890  0.020  1.040
 MWW  N30  H23  single    0.890  0.020  1.040
 MWW  C31  H25  single    0.970  0.020  1.090
 MWW  C31  H26  single    0.970  0.020  1.090
 MWW  C33  H27  single    0.970  0.020  1.090
 MWW  C33  H28  single    0.970  0.020  1.090
 MWW  C34  H29  single    0.970  0.020  1.090
 MWW  C35  H30  single    0.970  0.020  1.090
 MWW  C35  H31  single    0.970  0.020  1.090
 MWW  C36  H32  single    0.970  0.020  1.090
 MWW  C36  H33  single    0.970  0.020  1.090
 MWW  C38  H34  single    0.970  0.020  1.090
 MWW  C38  H35  single    0.970  0.020  1.090
 MWW  C37  H36  single    0.970  0.020  1.090
 MWW  C37  H37  single    0.970  0.020  1.090
 MWW  C23  H38  single    0.930  0.020  1.080
 MWW  N32  H39  single    0.890  0.020  1.040

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
 MWW  H2   C27  H1   106.49  3.000
 MWW  H2   C27  C29  109.23  3.000
 MWW  H1   C27  C29  109.64  3.000
 MWW  H2   C27  C25  108.91  3.000
 MWW  H1   C27  C25  109.51  3.000
 MWW  C29  C27  C25  112.85  3.000
 MWW  H6   C13  H5   105.73  3.000
 MWW  H6   C13  C34  110.74  3.000
 MWW  H5   C13  C34  108.01  3.000
 MWW  H6   C13  C10  109.19  3.000
 MWW  H5   C13  C10  107.08  3.000
 MWW  C34  C13  C10  115.56  3.000
 MWW  H8   C11  H7   106.64  3.000
 MWW  H8   C11  C15  110.12  3.000
 MWW  H7   C11  C15  110.24  3.000
 MWW  H8   C11  C12  109.07  3.000
 MWW  H7   C11  C12  108.99  3.000
 MWW  C15  C11  C12  111.64  3.000
 MWW  C05  C15  C04  118.38  3.000
 MWW  C05  C15  C11  120.73  3.000
 MWW  C04  C15  C11  120.86  3.000
 MWW  C23  C25  N28  107.48  3.000
 MWW  C23  C25  C27  129.97  3.000
 MWW  N28  C25  C27  122.51  3.000
 MWW  H9   C01  C03  120.28  3.000
 MWW  H9   C01  C02  120.22  3.000
 MWW  C03  C01  C02  119.50  3.000
 MWW  H10  C02  C04  119.77  3.000
 MWW  H10  C02  C01  120.09  3.000
 MWW  C04  C02  C01  120.14  3.000
 MWW  H11  C03  C05  119.78  3.000
 MWW  H11  C03  C01  120.11  3.000
 MWW  C05  C03  C01  120.11  3.000
 MWW  H12  C04  C02  119.43  3.000
 MWW  H12  C04  C15  119.65  3.000
 MWW  C02  C04  C15  120.92  3.000
 MWW  H13  C05  C03  119.46  3.000
 MWW  H13  C05  C15  119.59  3.000
 MWW  C03  C05  C15  120.95  3.000
 MWW  H14  C06  C17  120.76  3.000
 MWW  H14  C06  C07  120.55  3.000
 MWW  C17  C06  C07  118.69  3.000
 MWW  H15  C07  C19  118.54  3.000
 MWW  H15  C07  C06  119.23  3.000
 MWW  C19  C07  C06  122.23  3.000
 MWW  H16  C08  S22  121.41  3.000
 MWW  H16  C08  C16  128.13  3.000
 MWW  S22  C08  C16  110.46  3.000
 MWW  H17  C09  C18  120.56  3.000
 MWW  H17  C09  C17  119.62  3.000
 MWW  C18  C09  C17  119.81  3.000
 MWW  C20  N14  C16  112.60  3.000
 MWW  N14  C16  C08  114.33  3.000
 MWW  C08  C16  C12  126.27  3.000
 MWW  N14  C16  C12  119.38  3.000
 MWW  N26  C17  C09  119.36  3.000
 MWW  C09  C17  C06  120.90  3.000
 MWW  N26  C17  C06  119.74  3.000
 MWW  O21  C18  C19  116.28  3.000
 MWW  O21  C18  C09  123.39  3.000
 MWW  C19  C18  C09  120.32  3.000
 MWW  C20  C19  C18  123.23  3.000
 MWW  C20  C19  C07  118.73  3.000
 MWW  C18  C19  C07  118.04  3.000
 MWW  S22  C20  C19  124.95  3.000
 MWW  S22  C20  N14  113.19  3.000
 MWW  C19  C20  N14  121.85  3.000
 MWW  C18  O21  C10  120.52  3.000
 MWW  C20  S22  C08   89.43  3.000
 MWW  N24  N26  C23  110.37  3.000
 MWW  C23  N26  C17  129.18  3.000
 MWW  N24  N26  C17  120.45  3.000
 MWW  N24  N28  C25  109.79  3.000
 MWW  H21  C29  H20  106.70  3.000
 MWW  H21  C29  C31  109.85  3.000
 MWW  H20  C29  C31  110.23  3.000
 MWW  H21  C29  C27  109.17  3.000
 MWW  H20  C29  C27  108.67  3.000
 MWW  C31  C29  C27  112.06  3.000
 MWW  H26  C31  H25  106.74  3.000
 MWW  H26  C31  C33  108.86  3.000
 MWW  H25  C31  C33  108.48  3.000
 MWW  H26  C31  C29  109.48  3.000
 MWW  H25  C31  C29  109.16  3.000
 MWW  C33  C31  C29  113.87  3.000
 MWW  H28  C33  H27  106.11  3.000
 MWW  H28  C33  C31  108.38  3.000
 MWW  H27  C33  C31  108.77  3.000
 MWW  H28  C33  N30  107.79  3.000
 MWW  H27  C33  N30  113.94  3.000
 MWW  C31  C33  N30  111.58  3.000
 MWW  H29  C34  C38  107.35  3.000
 MWW  H29  C34  C35  107.57  3.000
 MWW  C38  C34  C35  109.63  3.000
 MWW  H29  C34  C13  107.17  3.000
 MWW  C35  C34  C13  110.14  3.000
 MWW  C38  C34  C13  114.68  3.000
 MWW  H31  C35  H30  106.34  3.000
 MWW  H31  C35  C36  109.43  3.000
 MWW  H30  C35  C36  109.95  3.000
 MWW  H31  C35  C34  109.06  3.000
 MWW  H30  C35  C34  110.24  3.000
 MWW  C36  C35  C34  111.67  3.000
 MWW  H33  C36  H32  106.12  3.000
 MWW  H33  C36  N32  108.73  3.000
 MWW  H32  C36  N32  108.02  3.000
 MWW  H33  C36  C35  110.37  3.000
 MWW  H32  C36  C35  109.20  3.000
 MWW  N32  C36  C35  114.07  3.000
 MWW  H35  C38  H34  106.15  3.000
 MWW  H35  C38  C37  109.14  3.000
 MWW  H34  C38  C37  109.70  3.000
 MWW  H35  C38  C34  110.97  3.000
 MWW  H34  C38  C34  109.92  3.000
 MWW  C37  C38  C34  110.84  3.000
 MWW  H37  C37  H36  106.07  3.000
 MWW  H37  C37  N32  107.84  3.000
 MWW  H36  C37  N32  108.70  3.000
 MWW  H37  C37  C38  109.12  3.000
 MWW  H36  C37  C38  110.23  3.000
 MWW  N32  C37  C38  114.52  3.000
 MWW  H38  C23  N26  123.51  3.000
 MWW  H38  C23  C25  132.07  3.000
 MWW  N26  C23  C25  104.38  3.000
 MWW  N28  N24  N26  107.98  3.000
 MWW  H39  N32  C37  109.47  3.000
 MWW  H39  N32  C36  109.47  3.000
 MWW  C37  N32  C36  111.89  3.000
 MWW  H4   C12  H3   106.74  3.000
 MWW  H4   C12  C16  109.81  3.000
 MWW  H3   C12  C16  109.30  3.000
 MWW  H4   C12  C11  109.58  3.000
 MWW  H3   C12  C11  109.13  3.000
 MWW  C16  C12  C11  112.13  3.000
 MWW  H19  C10  H18  107.76  3.000
 MWW  H19  C10  O21  109.07  3.000
 MWW  H18  C10  O21  110.19  3.000
 MWW  H19  C10  C13  110.49  3.000
 MWW  H18  C10  C13  110.04  3.000
 MWW  O21  C10  C13  109.26  3.000
 MWW  H23  N30  H22  106.25  3.000
 MWW  H23  N30  C33  110.60  3.000
 MWW  H22  N30  C33  110.23  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
 MWW  CONST_01  C01  C02  C04  C15     0.00   0.0  0
 MWW  CONST_02  C01  C03  C05  C15     0.00   0.0  0
 MWW  CONST_03  N26  N24  N28  C25     0.00   0.0  0
 MWW  CONST_04  N24  N26  C23  C25     0.00   0.0  0
 MWW  CONST_05  C17  N26  C23  C25   180.00   0.0  0
 MWW  CONST_06  C05  C15  C04  C02     0.00   0.0  0
 MWW  CONST_07  C05  C03  C01  C02     0.00   0.0  0
 MWW  CONST_08  C04  C02  C01  C03     0.00   0.0  0
 MWW  CONST_09  C04  C15  C05  C03     0.00   0.0  0
 MWW  CONST_12  C18  C09  C17  C06     0.00   0.0  0
 MWW  CONST_13  C18  C19  C07  C06     0.00   0.0  0
 MWW  CONST_14  C20  C19  C07  C06   180.00   0.0  0
 MWW  CONST_15  N26  C17  C06  C07   180.00   0.0  0
 MWW  CONST_16  C09  C17  C06  C07     0.00   0.0  0
 MWW  CONST_17  C09  C18  C19  C07     0.00   0.0  0
 MWW  CONST_18  N14  C20  C19  C07     0.00   0.0  0
 MWW  CONST_19  S22  C20  C19  C07   180.00   0.0  0
 MWW  CONST_20  C19  C20  S22  C08   180.00   0.0  0
 MWW  CONST_21  N14  C20  S22  C08     0.00   0.0  0
 MWW  CONST_22  C20  N14  C16  C08     0.00   0.0  0
 MWW  CONST_25  C20  C19  C18  C09   180.00   0.0  0
 MWW  CONST_26  C18  C19  C20  N14   180.00   0.0  0
 MWW  CONST_27  S22  C08  C16  N14     0.00   0.0  0
 MWW  CONST_28  C19  C20  N14  C16   180.00   0.0  0
 MWW  CONST_29  S22  C20  N14  C16     0.00   0.0  0
 MWW  CONST_30  C20  S22  C08  C16     0.00   0.0  0
 MWW  CONST_31  N28  N24  N26  C17   180.00   0.0  0
 MWW  CONST_32  C19  C07  C06  C17     0.00   0.0  0
 MWW  CONST_33  C19  C18  C09  C17     0.00   0.0  0
 MWW  CONST_34  N26  C17  C09  C18   180.00   0.0  0
 MWW  CONST_35  S22  C20  C19  C18     0.00   0.0  0
 MWW  CONST_36  N28  C25  C23  N26     0.00   0.0  0
 MWW  CONST_37  C23  N26  N24  N28     0.00   0.0  0
 MWW  CONST_38  N24  N28  C25  C23     0.00   0.0  0
 MWW  CONST_39  N24  N28  C25  C27   180.00   0.0  0
 MWW  CONST_40  N26  C23  C25  C27   180.00   0.0  0
 MWW  CONST_41  C20  N14  C16  C12   180.00   0.0  0
 MWW  CONST_42  S22  C08  C16  C12   180.00   0.0  0
 MWW  CONST_43  C02  C04  C15  C11   180.00   0.0  0
 MWW  CONST_44  C03  C05  C15  C11   180.00   0.0  0
 MWW  CONST_45  O21  C18  C19  C07   180.00   0.0  0
 MWW  CONST_46  O21  C18  C09  C17   180.00   0.0  0
 MWW  CONST_47  O21  C18  C19  C20     0.00   0.0  0
 MWW  CONST_48  H10  C02  C04  C15   180.00   0.0  0
 MWW  CONST_49  H11  C03  C05  C15   180.00   0.0  0
 MWW  CONST_50  H12  C04  C02  C01   180.00   0.0  0
 MWW  CONST_51  H13  C05  C03  C01   180.00   0.0  0
 MWW  CONST_52  H9   C01  C02  C04   180.00   0.0  0
 MWW  CONST_53  H17  C09  C17  C06   180.00   0.0  0
 MWW  CONST_54  H14  C06  C17  C09   180.00   0.0  0
 MWW  CONST_55  H16  C08  C16  N14   180.00   0.0  0
 MWW  CONST_56  H38  C23  N26  C17     0.00   0.0  0
 MWW  CONST_57  H15  C07  C06  C17   180.00   0.0  0
 MWW  Var_01    N32  C37  C38  C34    54.03  30.0  1
 MWW  Var_02    N32  C36  C35  C34   -53.23  30.0  1
 MWW  Var_03    C37  N32  C36  C35    52.30  30.0  1
 MWW  Var_04    C38  C37  N32  C36   -53.04  30.0  1
 MWW  Var_05    C04  C15  C11  C12   -91.86  30.0  2
 MWW  Var_06    N14  C16  C12  C11   -69.31  30.0  3
 MWW  Var_07    C16  C12  C11  C15   177.63  30.0  3
 MWW  Var_08    C19  C18  O21  C10  -176.11  30.0  1
 MWW  Var_09    C29  C27  C25  N28   -78.24  30.0  1
 MWW  Var_10    C31  C29  C27  C25   177.84  30.0  2
 MWW  Var_11    C34  C13  C10  O21    86.46  30.0  3
 MWW  Var_12    H18  C10  O21  C18   -55.62  30.0  2
 MWW  Var_13    C33  C31  C29  C27   176.42  30.0  1
 MWW  Var_14    N30  C33  C31  C29    63.78  30.0  2
 MWW  Var_15    H22  N30  C33  C31   171.26  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
 MWW  chir_01  C34  C13  C38  C35  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
 MWW  plan-1  C08  0.020
 MWW  plan-1  N14  0.020
 MWW  plan-1  C16  0.020
 MWW  plan-1  C19  0.020
 MWW  plan-1  C20  0.020
 MWW  plan-1  S22  0.020
 MWW  plan-1  H16  0.020
 MWW  plan-1  C12  0.020
 MWW  plan-2  C27  0.020
 MWW  plan-2  C25  0.020
 MWW  plan-2  C17  0.020
 MWW  plan-2  N26  0.020
 MWW  plan-2  N28  0.020
 MWW  plan-2  C23  0.020
 MWW  plan-2  N24  0.020
 MWW  plan-2  H38  0.020
 MWW  plan-3  C11  0.020
 MWW  plan-3  C15  0.020
 MWW  plan-3  C01  0.020
 MWW  plan-3  C02  0.020
 MWW  plan-3  C03  0.020
 MWW  plan-3  C04  0.020
 MWW  plan-3  C05  0.020
 MWW  plan-3  H9   0.020
 MWW  plan-3  H10  0.020
 MWW  plan-3  H11  0.020
 MWW  plan-3  H12  0.020
 MWW  plan-3  H13  0.020
 MWW  plan-4  C06  0.020
 MWW  plan-4  C07  0.020
 MWW  plan-4  C09  0.020
 MWW  plan-4  C17  0.020
 MWW  plan-4  C18  0.020
 MWW  plan-4  C19  0.020
 MWW  plan-4  C20  0.020
 MWW  plan-4  O21  0.020
 MWW  plan-4  N26  0.020
 MWW  plan-4  H14  0.020
 MWW  plan-4  H15  0.020
 MWW  plan-4  H17  0.020

