# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 15:33:41 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O
#
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
 MWY  MWY  '(3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate'  ligand  71  33  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MWY
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
 MWY  C01  C  CH3   0  -0.669  -0.4095   3.5836  -0.0650
 MWY  C02  C  CH2   0  -0.424   0.9320   3.0243   0.3956
 MWY  C03  C  CT    0  -0.100   1.7851   2.3637  -0.7045
 MWY  C04  C  CH2   0  -0.491   1.1081   1.0960  -1.2672
 MWY  C05  C  CH1   0   0.089   0.7993  -0.0783  -0.3247
 MWY  C06  C  CT    0  -0.093   1.6586  -1.3538  -0.5456
 MWY  C07  C  CH1   0  -0.218   1.5171  -2.3561   0.6318
 MWY  C08  C  CH2   0  -0.431   2.0756  -1.7761   1.9321
 MWY  C09  C  CH2   0  -0.435   3.5208  -1.3171   1.8177
 MWY  C10  C  CT    0  -0.076   3.7755  -0.3177   0.6745
 MWY  C11  C  CH1   0  -0.367   3.1521  -0.9412  -0.6044
 MWY  C12  C  C     0   0.424   4.1784  -2.0153  -0.9643
 MWY  C14  C  CH2   0  -0.562   5.5353  -1.5728  -0.4626
 MWY  C15  C  CH2   0  -0.445   5.2827  -0.3088   0.3470
 MWY  C16  C  CH1   0  -0.282   3.2956   1.1114   1.0460
 MWY  C17  C  CH1   0   0.100   3.2146   2.0657  -0.1886
 MWY  C19  C  CH3   0  -0.675   4.1540   1.7033   2.1696
 MWY  C20  C  CH3   0  -0.673   0.1241  -2.9290   0.8918
 MWY  C21  C  CH3   0  -0.677   1.2395  -1.9969  -1.8757
 MWY  C25  C  CH2   0  -0.689  -2.8805  -0.4853  -0.2350
 MWY  C27  C  CR5   0   0.208  -5.5717  -0.2439  -0.0333
 MWY  C29  C  CR5   0   0.632  -7.6070  -0.3922  -0.4667
 MWY  C33  C  CH3   0  -0.653   1.9140   3.3168  -1.9047
 MWY  N28  N  N     0  -0.518  -6.7820   0.1762   0.3961
 MWY  N30  N  NR15  0  -0.483  -6.9046  -1.1068  -1.3534
 MWY  N31  N  N     0  -0.291  -5.5779  -1.0203  -1.0826
 MWY  N32  N  NH2   0  -0.848  -8.9585  -0.3253  -0.4333
 MWY  O13  O  O     0  -0.396   4.0016  -3.0480  -1.5644
 MWY  O18  O  OH1   0  -0.666   3.8235   3.3196   0.0508
 MWY  O22  O  O2    0  -0.466  -0.5830  -0.4439  -0.5539
 MWY  O24  O  O     0  -0.433  -1.3668   0.5399   1.3102
 MWY  S26  S  S2    0   0.059  -4.1387   0.2678   0.8219
 MWY  H1   H  HCH3  0   0.231  -0.9840   3.9367   0.7917
 MWY  H2   H  HCH3  0   0.224  -0.2849   4.4287  -0.7418
 MWY  H3   H  HCH3  0   0.215  -1.0232   2.8433  -0.5781
 MWY  H4   H  HCH2  0   0.231   1.5074   3.8402   0.8382
 MWY  H5   H  HCH2  0   0.225   0.7523   2.3142   1.2062
 MWY  H6   H  HCH2  0   0.260   0.1599   1.4172  -1.7018
 MWY  H7   H  HCH2  0   0.251   1.6891   0.7517  -2.1278
 MWY  H8   H  HCH1  0   0.251   0.8754   0.2395   0.7106
 MWY  H9   H  HCH1  0   0.231   2.1464  -3.2092   0.3529
 MWY  H10  H  HCH2  0   0.215   1.4364  -0.9577   2.2803
 MWY  H11  H  HCH2  0   0.240   2.0097  -2.5397   2.7121
 MWY  H12  H  HCH2  0   0.246   3.8527  -0.9000   2.7705
 MWY  H13  H  HCH2  0   0.234   4.1469  -2.2051   1.6699
 MWY  H14  H  HCH1  0   0.293   3.2940  -0.2317  -1.4334
 MWY  H15  H  HCH2  0   0.277   5.9687  -2.3791   0.1332
 MWY  H16  H  HCH2  0   0.286   6.2079  -1.4224  -1.3097
 MWY  H17  H  HCH2  0   0.243   5.5429   0.5765  -0.2386
 MWY  H18  H  HCH2  0   0.253   5.8878  -0.2765   1.2536
 MWY  H19  H  HCH1  0   0.233   2.3033   1.0288   1.4889
 MWY  H20  H  HCH1  0   0.206   3.7433   1.5934  -1.0294
 MWY  H21  H  HCH3  0   0.218   5.1874   1.8894   1.8746
 MWY  H22  H  HCH3  0   0.243   3.7336   2.6436   2.5209
 MWY  H23  H  HCH3  0   0.234   4.1875   1.0314   3.0262
 MWY  H24  H  HCH3  0   0.234  -0.3886  -3.2422  -0.0170
 MWY  H25  H  HCH3  0   0.234   0.2161  -3.8108   1.5286
 MWY  H26  H  HCH3  0   0.214  -0.5180  -2.2305   1.4292
 MWY  H27  H  HCH3  0   0.252   1.7814  -2.9183  -2.0594
 MWY  H28  H  HCH3  0   0.238   0.1787  -2.2352  -1.8935
 MWY  H29  H  HCH3  0   0.227   1.4370  -1.3277  -2.7162
 MWY  H30  H  HCH2  0   0.317  -3.0113  -0.1705  -1.2710
 MWY  H31  H  HCH2  0   0.319  -2.9576  -1.5749  -0.2134
 MWY  H32  H  HCH3  0   0.234   2.2165   4.3190  -1.6054
 MWY  H33  H  HCH3  0   0.224   2.6494   2.9416  -2.6206
 MWY  H34  H  HCH3  0   0.224   0.9661   3.4051  -2.4374
 MWY  H36  H  HNH2  0   0.401  -9.4509  -0.5279  -1.2883
 MWY  H37  H  HNH2  0   0.403  -9.3342   0.4651   0.0650
 MWY  H38  H  HOH1  0   0.448   4.7735   3.1931   0.1197
 MWY  H35  H  HNR5  0   0.426  -7.2349  -1.6489  -2.1361
 MWY  C23  C  C     0   0.615  -1.5289  -0.0592   0.2771

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
 MWY  O13  C12  double    1.207  0.020  1.207
 MWY  C21  C06  single    1.536  0.020  1.536
 MWY  C12  C14  single    1.513  0.020  1.513
 MWY  C12  C11  single    1.529  0.020  1.529
 MWY  C08  C07  single    1.529  0.020  1.529
 MWY  C08  C09  single    1.521  0.020  1.521
 MWY  C14  C15  single    1.522  0.020  1.522
 MWY  C07  C06  single    1.553  0.020  1.553
 MWY  C07  C20  single    1.528  0.020  1.528
 MWY  C06  C11  single    1.551  0.020  1.551
 MWY  C06  C05  single    1.554  0.020  1.554
 MWY  O24  C23  double    1.205  0.020  1.205
 MWY  C11  C10  single    1.553  0.020  1.553
 MWY  C09  C10  single    1.540  0.020  1.540
 MWY  S26  C27  single    1.745  0.020  1.745
 MWY  S26  C25  single    1.808  0.020  1.808
 MWY  C15  C10  single    1.542  0.020  1.542
 MWY  C23  C25  single    1.507  0.020  1.507
 MWY  C23  O22  single    1.317  0.020  1.317
 MWY  C10  C16  single    1.553  0.020  1.553
 MWY  N28  C27  aromatic  1.351  0.020  1.351
 MWY  N28  C29  aromatic  1.322  0.020  1.322
 MWY  C05  O22  single    1.448  0.020  1.448
 MWY  C05  C04  single    1.537  0.020  1.537
 MWY  C27  N31  aromatic  1.305  0.020  1.305
 MWY  C29  N32  single    1.354  0.020  1.354
 MWY  C29  N30  aromatic  1.338  0.020  1.338
 MWY  C04  C03  single    1.543  0.020  1.543
 MWY  N31  N30  aromatic  1.357  0.020  1.357
 MWY  C16  C17  single    1.562  0.020  1.562
 MWY  C16  C19  single    1.533  0.020  1.533
 MWY  C17  C03  single    1.549  0.020  1.549
 MWY  C17  O18  single    1.414  0.020  1.414
 MWY  C03  C33  single    1.538  0.020  1.538
 MWY  C03  C02  single    1.541  0.020  1.541
 MWY  C02  C01  single    1.525  0.020  1.525
 MWY  C01  H1   single    0.970  0.020  1.090
 MWY  C01  H2   single    0.970  0.020  1.090
 MWY  C01  H3   single    0.970  0.020  1.090
 MWY  C02  H4   single    0.970  0.020  1.090
 MWY  C02  H5   single    0.970  0.020  1.090
 MWY  C04  H6   single    0.970  0.020  1.090
 MWY  C04  H7   single    0.970  0.020  1.090
 MWY  C05  H8   single    0.970  0.020  1.090
 MWY  C07  H9   single    0.970  0.020  1.090
 MWY  C08  H10  single    0.970  0.020  1.090
 MWY  C08  H11  single    0.970  0.020  1.090
 MWY  C09  H12  single    0.970  0.020  1.090
 MWY  C09  H13  single    0.970  0.020  1.090
 MWY  C11  H14  single    0.970  0.020  1.090
 MWY  C14  H15  single    0.970  0.020  1.090
 MWY  C14  H16  single    0.970  0.020  1.090
 MWY  C15  H17  single    0.970  0.020  1.090
 MWY  C15  H18  single    0.970  0.020  1.090
 MWY  C16  H19  single    0.970  0.020  1.090
 MWY  C17  H20  single    0.970  0.020  1.090
 MWY  C19  H21  single    0.970  0.020  1.090
 MWY  C19  H22  single    0.970  0.020  1.090
 MWY  C19  H23  single    0.970  0.020  1.090
 MWY  C20  H24  single    0.970  0.020  1.090
 MWY  C20  H25  single    0.970  0.020  1.090
 MWY  C20  H26  single    0.970  0.020  1.090
 MWY  C21  H27  single    0.970  0.020  1.090
 MWY  C21  H28  single    0.970  0.020  1.090
 MWY  C21  H29  single    0.970  0.020  1.090
 MWY  C25  H30  single    0.970  0.020  1.090
 MWY  C25  H31  single    0.970  0.020  1.090
 MWY  C33  H32  single    0.970  0.020  1.090
 MWY  C33  H33  single    0.970  0.020  1.090
 MWY  C33  H34  single    0.970  0.020  1.090
 MWY  N32  H36  single    0.890  0.020  1.040
 MWY  N32  H37  single    0.890  0.020  1.040
 MWY  O18  H38  single    0.850  0.020  0.980
 MWY  N30  H35  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
 MWY  H3   C01  H2   107.38  3.000
 MWY  H3   C01  H1   107.05  3.000
 MWY  H2   C01  H1   107.28  3.000
 MWY  H3   C01  C02  112.86  3.000
 MWY  H2   C01  C02  111.81  3.000
 MWY  H1   C01  C02  110.19  3.000
 MWY  H5   C02  H4   105.76  3.000
 MWY  H5   C02  C03  110.01  3.000
 MWY  H4   C02  C03  108.53  3.000
 MWY  H5   C02  C01  108.53  3.000
 MWY  H4   C02  C01  108.18  3.000
 MWY  C03  C02  C01  115.39  3.000
 MWY  C33  C03  C17  107.57  3.000
 MWY  C33  C03  C04  105.14  3.000
 MWY  C17  C03  C04  111.61  3.000
 MWY  C33  C03  C02  109.74  3.000
 MWY  C17  C03  C02  110.84  3.000
 MWY  C04  C03  C02  111.68  3.000
 MWY  H7   C04  H6   103.93  3.000
 MWY  H7   C04  C05  110.40  3.000
 MWY  H6   C04  C05  107.12  3.000
 MWY  H7   C04  C03  108.20  3.000
 MWY  H6   C04  C03  106.53  3.000
 MWY  C05  C04  C03  119.48  3.000
 MWY  H8   C05  O22  106.96  3.000
 MWY  H8   C05  C06  109.70  3.000
 MWY  O22  C05  C06  107.35  3.000
 MWY  H8   C05  C04  110.30  3.000
 MWY  O22  C05  C04  106.71  3.000
 MWY  C06  C05  C04  115.40  3.000
 MWY  C21  C06  C11  109.97  3.000
 MWY  C11  C06  C07  106.75  3.000
 MWY  C21  C06  C07  111.20  3.000
 MWY  C11  C06  C05  108.64  3.000
 MWY  C07  C06  C05  111.82  3.000
 MWY  C21  C06  C05  108.42  3.000
 MWY  H9   C07  C20  105.95  3.000
 MWY  H9   C07  C08  107.57  3.000
 MWY  C20  C07  C08  109.29  3.000
 MWY  H9   C07  C06  104.90  3.000
 MWY  C20  C07  C06  117.00  3.000
 MWY  C08  C07  C06  111.51  3.000
 MWY  H11  C08  H10  105.06  3.000
 MWY  H11  C08  C09  108.76  3.000
 MWY  H10  C08  C09  110.67  3.000
 MWY  H11  C08  C07  108.64  3.000
 MWY  H10  C08  C07  109.91  3.000
 MWY  C09  C08  C07  113.43  3.000
 MWY  H13  C09  H12  104.68  3.000
 MWY  H13  C09  C10  109.33  3.000
 MWY  H12  C09  C10  110.47  3.000
 MWY  H13  C09  C08  107.96  3.000
 MWY  H12  C09  C08  109.79  3.000
 MWY  C10  C09  C08  114.14  3.000
 MWY  C16  C10  C15  110.34  3.000
 MWY  C16  C10  C11  116.26  3.000
 MWY  C15  C10  C11  102.69  3.000
 MWY  C16  C10  C09  111.64  3.000
 MWY  C15  C10  C09  108.85  3.000
 MWY  C11  C10  C09  106.52  3.000
 MWY  H14  C11  C12  100.90  3.000
 MWY  H14  C11  C10  108.04  3.000
 MWY  C12  C11  C10  101.91  3.000
 MWY  H14  C11  C06  108.92  3.000
 MWY  C10  C11  C06  117.53  3.000
 MWY  C12  C11  C06  117.95  3.000
 MWY  O13  C12  C14  123.12  3.000
 MWY  C14  C12  C11  108.58  3.000
 MWY  O13  C12  C11  128.29  3.000
 MWY  H16  C14  H15  106.28  3.000
 MWY  H16  C14  C15  113.61  3.000
 MWY  H15  C14  C15  112.88  3.000
 MWY  H16  C14  C12  109.60  3.000
 MWY  H15  C14  C12  108.72  3.000
 MWY  C15  C14  C12  105.69  3.000
 MWY  H18  C15  H17  106.81  3.000
 MWY  H18  C15  C14  112.01  3.000
 MWY  H17  C15  C14  110.38  3.000
 MWY  H18  C15  C10  111.46  3.000
 MWY  H17  C15  C10  110.55  3.000
 MWY  C14  C15  C10  105.69  3.000
 MWY  H19  C16  C19  103.96  3.000
 MWY  H19  C16  C17  108.67  3.000
 MWY  C19  C16  C17  111.86  3.000
 MWY  H19  C16  C10  108.00  3.000
 MWY  C19  C16  C10  110.96  3.000
 MWY  C17  C16  C10  112.90  3.000
 MWY  H20  C17  O18  107.65  3.000
 MWY  H20  C17  C16  108.47  3.000
 MWY  O18  C17  C16  112.67  3.000
 MWY  H20  C17  C03  105.76  3.000
 MWY  O18  C17  C03  106.45  3.000
 MWY  C16  C17  C03  115.38  3.000
 MWY  H23  C19  H22  106.92  3.000
 MWY  H23  C19  H21  106.79  3.000
 MWY  H22  C19  H21  107.81  3.000
 MWY  H23  C19  C16  110.82  3.000
 MWY  H22  C19  C16  110.73  3.000
 MWY  H21  C19  C16  113.47  3.000
 MWY  H26  C20  H25  106.23  3.000
 MWY  H26  C20  H24  108.56  3.000
 MWY  H25  C20  H24  107.10  3.000
 MWY  H26  C20  C07  112.35  3.000
 MWY  H25  C20  C07  108.98  3.000
 MWY  H24  C20  C07  113.25  3.000
 MWY  H29  C21  H28  107.34  3.000
 MWY  H29  C21  H27  107.45  3.000
 MWY  H28  C21  H27  107.37  3.000
 MWY  H29  C21  C06  111.13  3.000
 MWY  H28  C21  C06  111.85  3.000
 MWY  H27  C21  C06  111.47  3.000
 MWY  H31  C25  H30  107.35  3.000
 MWY  H31  C25  S26  110.78  3.000
 MWY  H30  C25  S26  110.60  3.000
 MWY  H31  C25  C23  109.79  3.000
 MWY  H30  C25  C23  110.41  3.000
 MWY  S26  C25  C23  107.93  3.000
 MWY  S26  C27  N31  124.90  3.000
 MWY  N31  C27  N28  115.86  3.000
 MWY  S26  C27  N28  119.24  3.000
 MWY  N32  C29  N30  124.53  3.000
 MWY  N30  C29  N28  109.54  3.000
 MWY  N32  C29  N28  125.86  3.000
 MWY  H34  C33  H33  107.02  3.000
 MWY  H34  C33  H32  107.53  3.000
 MWY  H33  C33  H32  108.01  3.000
 MWY  H34  C33  C03  111.01  3.000
 MWY  H33  C33  C03  110.78  3.000
 MWY  H32  C33  C03  112.28  3.000
 MWY  C29  N28  C27  102.59  3.000
 MWY  H35  N30  N31  120.65  3.000
 MWY  H35  N30  C29  129.04  3.000
 MWY  N31  N30  C29  110.30  3.000
 MWY  N30  N31  C27  101.71  3.000
 MWY  H37  N32  H36  113.30  3.000
 MWY  H37  N32  C29  115.05  3.000
 MWY  H36  N32  C29  117.21  3.000
 MWY  H38  O18  C17  108.73  3.000
 MWY  C23  O22  C05  120.81  3.000
 MWY  C27  S26  C25   99.37  3.000
 MWY  O24  C23  O22  126.14  3.000
 MWY  O22  C23  C25  110.32  3.000
 MWY  O24  C23  C25  123.54  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
 MWY  CONST_01  N30  C29  N28  C27     0.00   0.0  0
 MWY  CONST_02  C29  N30  N31  C27     0.00   0.0  0
 MWY  CONST_03  N31  C27  N28  C29     0.00   0.0  0
 MWY  CONST_04  N30  N31  C27  N28     0.00   0.0  0
 MWY  CONST_05  N31  N30  C29  N28     0.00   0.0  0
 MWY  CONST_06  N32  C29  N28  C27   180.00   0.0  0
 MWY  CONST_07  S26  C27  N28  C29   180.00   0.0  0
 MWY  CONST_08  S26  C27  N31  N30   180.00   0.0  0
 MWY  CONST_09  N32  C29  N30  N31   180.00   0.0  0
 MWY  CONST_10  H35  N30  N31  C27   180.00   0.0  0
 MWY  Var_01    C10  C09  C08  C07    54.41  30.0  1
 MWY  Var_02    C12  C14  C15  C10    18.14  30.0  1
 MWY  Var_03    C15  C14  C12  C11     6.71  30.0  1
 MWY  Var_04    N28  C27  S26  C25  -176.51  30.0  2
 MWY  Var_05    O24  C23  O22  C05    -4.44  30.0  1
 MWY  Var_06    H1   C01  C02  C03   174.22  30.0  3
 MWY  Var_07    H30  C25  S26  C27    54.49  30.0  3
 MWY  Var_08    S26  C25  C23  O22  -172.23  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
 MWY  chir_01  C03  C17  C33  C02  positiv
 MWY  chir_02  C05  O22  C06  C04  negativ
 MWY  chir_03  C06  C07  C11  C05  positiv
 MWY  chir_04  C07  C08  C06  C20  positiv
 MWY  chir_05  C10  C15  C09  C11  positiv
 MWY  chir_06  C11  C12  C06  C10  negativ
 MWY  chir_07  C16  C19  C17  C10  negativ
 MWY  chir_08  C17  O18  C16  C03  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
 MWY  plan-1  C27  0.020
 MWY  plan-1  C29  0.020
 MWY  plan-1  N28  0.020
 MWY  plan-1  N30  0.020
 MWY  plan-1  N31  0.020
 MWY  plan-1  N32  0.020
 MWY  plan-1  S26  0.020
 MWY  plan-1  H35  0.020
 MWY  plan-2  C29  0.020
 MWY  plan-2  N32  0.020
 MWY  plan-2  H36  0.020
 MWY  plan-2  H37  0.020
 MWY  plan-3  C11  0.020
 MWY  plan-3  C12  0.020
 MWY  plan-3  C14  0.020
 MWY  plan-3  O13  0.020
 MWY  plan-4  C25  0.020
 MWY  plan-4  O22  0.020
 MWY  plan-4  O24  0.020
 MWY  plan-4  C23  0.020

