# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 17:00:29 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
#
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
 BQM  BQM  3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline  ligand  50  32  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BQM
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
 BQM  F6    F  F     0  -0.309  -2.9689   2.7346  -1.4758
 BQM  C12   C  CT    0   1.075  -2.5139   2.6932  -0.2220
 BQM  F4    F  F     0  -0.304  -1.9430   3.8656   0.0550
 BQM  F5    F  F     0  -0.304  -3.5872   2.6336   0.5788
 BQM  C11   C  CR6   0  -0.197  -1.5980   1.5151   0.0356
 BQM  C9    C  CR6   0  -0.252  -0.1972   1.6226  -0.0172
 BQM  C10   C  CT    0   1.061   0.4941   2.7813  -0.7098
 BQM  F3    F  F     0  -0.314   0.8134   3.7730   0.1275
 BQM  F2    F  F     0  -0.297   1.6336   2.3812  -1.2853
 BQM  F1    F  F     0  -0.305  -0.2349   3.2928  -1.7039
 BQM  C13   C  CR6   0  -0.164  -2.1861   0.2956   0.4011
 BQM  S     S  S2    0   0.104  -3.9434   0.0287   0.3134
 BQM  C14   C  CR6   0  -0.184  -4.0117  -1.7204   0.0315
 BQM  C19   C  CR16  0  -0.290  -4.5253  -2.5278   1.0351
 BQM  C18   C  CR6   0   0.321  -4.6595  -3.9087   0.8330
 BQM  N2    N  NH2   0  -0.859  -5.1174  -4.7230   1.8396
 BQM  C17   C  CR16  0  -0.320  -4.2549  -4.4382  -0.3988
 BQM  C16   C  CR16  0  -0.243  -3.7419  -3.6157  -1.3886
 BQM  C15   C  CR16  0  -0.245  -3.6203  -2.2471  -1.1950
 BQM  C20   C  CR16  0  -0.183  -1.3697  -0.7419   0.8388
 BQM  C21   C  CR16  0  -0.287  -0.0085  -0.5764   0.9183
 BQM  C8    C  CR6   0   0.113   0.6125   0.5907   0.4766
 BQM  C7    C  C1    0  -0.239   2.0712   0.6991   0.6275
 BQM  C6    C  C1    0  -0.398   2.9075  -0.3239   0.4459
 BQM  C1    C  C     0   0.579   4.3566  -0.1527   0.7310
 BQM  O1    O  O     0  -0.502   4.7601   0.8670   1.2823
 BQM  N1    N  NT    0  -0.492   5.1939  -1.1552   0.3839
 BQM  C5    C  CH2   0  -0.329   4.8646  -2.3672  -0.3484
 BQM  C4    C  CH2   0  -0.176   5.7826  -2.5058  -1.5539
 BQM  O2    O  O2    0  -0.481   7.1412  -2.4714  -1.1864
 BQM  C3    C  CH2   0  -0.185   7.4552  -1.2702  -0.5175
 BQM  C2    C  CH2   0  -0.330   6.6054  -1.0876   0.7272
 BQM  H19   H  HCR6  0   0.275  -4.8190  -2.0918   1.9825
 BQM  HN2   H  HNH2  0   0.384  -5.6701  -4.2810   2.5560
 BQM  HN2A  H  HNH2  0   0.384  -5.4989  -5.6111   1.5569
 BQM  H17   H  HCR6  0   0.264  -4.3455  -5.5029  -0.5777
 BQM  H16   H  HCR6  0   0.262  -3.4403  -4.0506  -2.3328
 BQM  H15   H  HCR6  0   0.265  -3.2316  -1.6071  -1.9754
 BQM  H20   H  HCR6  0   0.295  -1.8039  -1.6783   1.1593
 BQM  H21   H  HCR6  0   0.285   0.5906  -1.3705   1.3429
 BQM  H7    H  H     0   0.281   2.4777   1.6470   0.9602
 BQM  H6    H  H     0   0.281   2.5225  -1.2725   0.0995
 BQM  H5    H  HCH2  0   0.252   4.9805  -3.2312   0.3134
 BQM  H5A   H  HCH2  0   0.271   3.8395  -2.3610  -0.7043
 BQM  H4    H  HCH2  0   0.248   5.5969  -3.4635  -2.0417
 BQM  H4A   H  HCH2  0   0.210   5.5542  -1.7072  -2.2739
 BQM  H3    H  HCH2  0   0.246   8.5092  -1.3139  -0.2405
 BQM  H3A   H  HCH2  0   0.210   7.3138  -0.4085  -1.1844
 BQM  H2    H  HCH2  0   0.273   6.8304  -0.1309   1.1895
 BQM  H2A   H  HCH2  0   0.250   6.8308  -1.8760   1.4536

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
 BQM  F6   C12   single    1.334  0.020  1.334
 BQM  C12  F4    single    1.333  0.020  1.333
 BQM  C12  F5    single    1.340  0.020  1.340
 BQM  C12  C11   single    1.514  0.020  1.514
 BQM  C11  C9    aromatic  1.406  0.020  1.406
 BQM  C11  C13   aromatic  1.402  0.020  1.402
 BQM  C9   C10   single    1.517  0.020  1.517
 BQM  C9   C8    aromatic  1.402  0.020  1.402
 BQM  C10  F3    single    1.337  0.020  1.337
 BQM  C10  F2    single    1.338  0.020  1.338
 BQM  C10  F1    single    1.335  0.020  1.335
 BQM  C13  S     single    1.780  0.020  1.780
 BQM  C13  C20   aromatic  1.391  0.020  1.391
 BQM  S    C14   single    1.773  0.020  1.773
 BQM  C14  C19   aromatic  1.387  0.020  1.387
 BQM  C14  C15   aromatic  1.391  0.020  1.391
 BQM  C19  C18   aromatic  1.402  0.020  1.402
 BQM  C18  N2    single    1.373  0.020  1.373
 BQM  C18  C17   aromatic  1.400  0.020  1.400
 BQM  C17  C16   aromatic  1.385  0.020  1.385
 BQM  C16  C15   aromatic  1.388  0.020  1.388
 BQM  C20  C21   aromatic  1.374  0.020  1.374
 BQM  C21  C8    aromatic  1.394  0.020  1.394
 BQM  C8   C7    single    1.470  0.020  1.470
 BQM  C7   C6    double    1.334  0.020  1.334
 BQM  C6   C1    single    1.487  0.020  1.487
 BQM  C1   O1    double    1.227  0.020  1.227
 BQM  C1   N1    single    1.352  0.020  1.352
 BQM  N1   C5    single    1.454  0.020  1.454
 BQM  N1   C2    single    1.454  0.020  1.454
 BQM  C5   C4    single    1.522  0.020  1.522
 BQM  C4   O2    single    1.408  0.020  1.408
 BQM  O2   C3    single    1.410  0.020  1.410
 BQM  C3   C2    single    1.518  0.020  1.518
 BQM  C19  H19   single    0.930  0.020  1.080
 BQM  N2   HN2   single    0.890  0.020  1.040
 BQM  N2   HN2A  single    0.890  0.020  1.040
 BQM  C17  H17   single    0.930  0.020  1.080
 BQM  C16  H16   single    0.930  0.020  1.080
 BQM  C15  H15   single    0.930  0.020  1.080
 BQM  C20  H20   single    0.930  0.020  1.080
 BQM  C21  H21   single    0.930  0.020  1.080
 BQM  C7   H7    single    0.930  0.020  1.080
 BQM  C6   H6    single    0.930  0.020  1.080
 BQM  C5   H5    single    0.970  0.020  1.090
 BQM  C5   H5A   single    0.970  0.020  1.090
 BQM  C4   H4    single    0.970  0.020  1.090
 BQM  C4   H4A   single    0.970  0.020  1.090
 BQM  C3   H3    single    0.970  0.020  1.090
 BQM  C3   H3A   single    0.970  0.020  1.090
 BQM  C2   H2    single    0.970  0.020  1.090
 BQM  C2   H2A   single    0.970  0.020  1.090

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
 BQM  C11   C12  F5   110.37  3.000
 BQM  C11   C12  F4   112.94  3.000
 BQM  F5    C12  F4   104.94  3.000
 BQM  C11   C12  F6   112.97  3.000
 BQM  F5    C12  F6   106.84  3.000
 BQM  F4    C12  F6   108.30  3.000
 BQM  C13   C11  C9   119.61  3.000
 BQM  C13   C11  C12  117.86  3.000
 BQM  C9    C11  C12  122.46  3.000
 BQM  C8    C9   C10  117.39  3.000
 BQM  C8    C9   C11  120.41  3.000
 BQM  C10   C9   C11  121.99  3.000
 BQM  F1    C10  F2   105.03  3.000
 BQM  F1    C10  F3   108.22  3.000
 BQM  F2    C10  F3   106.73  3.000
 BQM  F1    C10  C9   112.58  3.000
 BQM  F2    C10  C9   110.87  3.000
 BQM  F3    C10  C9   112.94  3.000
 BQM  C20   C13  S    118.90  3.000
 BQM  C20   C13  C11  118.98  3.000
 BQM  S     C13  C11  122.12  3.000
 BQM  C14   S    C13  101.17  3.000
 BQM  C15   C14  C19  121.46  3.000
 BQM  C15   C14  S    120.19  3.000
 BQM  C19   C14  S    118.27  3.000
 BQM  H19   C19  C18  119.76  3.000
 BQM  H19   C19  C14  119.93  3.000
 BQM  C18   C19  C14  120.30  3.000
 BQM  C17   C18  N2   121.12  3.000
 BQM  C17   C18  C19  118.13  3.000
 BQM  N2    C18  C19  120.68  3.000
 BQM  HN2A  N2   HN2  112.26  3.000
 BQM  HN2A  N2   C18  116.32  3.000
 BQM  HN2   N2   C18  116.37  3.000
 BQM  H17   C17  C16  119.76  3.000
 BQM  H17   C17  C18  119.51  3.000
 BQM  C16   C17  C18  120.72  3.000
 BQM  H16   C16  C15  119.58  3.000
 BQM  H16   C16  C17  119.20  3.000
 BQM  C15   C16  C17  121.22  3.000
 BQM  H15   C15  C16  120.96  3.000
 BQM  H15   C15  C14  120.89  3.000
 BQM  C16   C15  C14  118.15  3.000
 BQM  H20   C20  C21  119.04  3.000
 BQM  H20   C20  C13  120.25  3.000
 BQM  C21   C20  C13  120.67  3.000
 BQM  H21   C21  C8   119.50  3.000
 BQM  H21   C21  C20  118.89  3.000
 BQM  C8    C21  C20  121.61  3.000
 BQM  C7    C8   C21  118.11  3.000
 BQM  C7    C8   C9   123.71  3.000
 BQM  C21   C8   C9   118.08  3.000
 BQM  H7    C7   C6   118.53  3.000
 BQM  H7    C7   C8   117.91  3.000
 BQM  C6    C7   C8   123.47  3.000
 BQM  H6    C6   C1   120.65  3.000
 BQM  H6    C6   C7   119.57  3.000
 BQM  C1    C6   C7   119.78  3.000
 BQM  N1    C1   O1   121.86  3.000
 BQM  N1    C1   C6   117.98  3.000
 BQM  O1    C1   C6   120.15  3.000
 BQM  C2    N1   C5   112.18  3.000
 BQM  C2    N1   C1   120.41  3.000
 BQM  C5    N1   C1   127.41  3.000
 BQM  H5A   C5   H5   107.62  3.000
 BQM  H5A   C5   C4   108.10  3.000
 BQM  H5    C5   C4   110.08  3.000
 BQM  H5A   C5   N1   111.99  3.000
 BQM  H5    C5   N1   109.24  3.000
 BQM  C4    C5   N1   109.78  3.000
 BQM  H4A   C4   H4   108.04  3.000
 BQM  H4A   C4   O2   110.72  3.000
 BQM  H4    C4   O2   107.61  3.000
 BQM  H4A   C4   C5   109.11  3.000
 BQM  H4    C4   C5   109.37  3.000
 BQM  O2    C4   C5   111.91  3.000
 BQM  C3    O2   C4   111.07  3.000
 BQM  H3A   C3   H3   108.05  3.000
 BQM  H3A   C3   C2   109.35  3.000
 BQM  H3    C3   C2   109.73  3.000
 BQM  H3A   C3   O2   110.58  3.000
 BQM  H3    C3   O2   107.55  3.000
 BQM  C2    C3   O2   111.51  3.000
 BQM  H2A   C2   H2   108.01  3.000
 BQM  H2A   C2   C3   109.99  3.000
 BQM  H2    C2   C3   109.82  3.000
 BQM  H2A   C2   N1   108.83  3.000
 BQM  H2    C2   N1   110.03  3.000
 BQM  C3    C2   N1   110.13  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
 BQM  CONST_01  C21  C8   C9   C11     0.00   0.0  0
 BQM  CONST_02  C21  C20  C13  C11     0.00   0.0  0
 BQM  CONST_03  C20  C13  C11  C9      0.00   0.0  0
 BQM  CONST_04  C20  C21  C8   C9      0.00   0.0  0
 BQM  CONST_05  C8   C9   C11  C13     0.00   0.0  0
 BQM  CONST_06  C8   C21  C20  C13     0.00   0.0  0
 BQM  CONST_07  C17  C18  C19  C14     0.00   0.0  0
 BQM  CONST_08  C17  C16  C15  C14     0.00   0.0  0
 BQM  CONST_09  C16  C15  C14  C19     0.00   0.0  0
 BQM  CONST_10  C16  C17  C18  C19     0.00   0.0  0
 BQM  CONST_11  C15  C14  C19  C18     0.00   0.0  0
 BQM  CONST_12  C15  C16  C17  C18     0.00   0.0  0
 BQM  CONST_13  C8   C9   C11  C12   180.00   0.0  0
 BQM  CONST_14  C20  C13  C11  C12   180.00   0.0  0
 BQM  CONST_15  C7   C8   C9   C11   180.00   0.0  0
 BQM  CONST_16  S    C13  C11  C9    180.00   0.0  0
 BQM  CONST_17  C13  C11  C9   C10   180.00   0.0  0
 BQM  CONST_18  C21  C8   C9   C10   180.00   0.0  0
 BQM  CONST_19  C21  C20  C13  S     180.00   0.0  0
 BQM  CONST_20  C18  C19  C14  S     180.00   0.0  0
 BQM  CONST_21  C16  C15  C14  S     180.00   0.0  0
 BQM  CONST_22  N2   C18  C19  C14   180.00   0.0  0
 BQM  CONST_23  C16  C17  C18  N2    180.00   0.0  0
 BQM  CONST_24  C7   C8   C21  C20   180.00   0.0  0
 BQM  CONST_25  H20  C20  C13  C11   180.00   0.0  0
 BQM  CONST_26  H21  C21  C8   C9    180.00   0.0  0
 BQM  CONST_27  H16  C16  C15  C14   180.00   0.0  0
 BQM  CONST_28  H15  C15  C14  C19   180.00   0.0  0
 BQM  CONST_29  H17  C17  C18  C19   180.00   0.0  0
 BQM  CONST_30  H19  C19  C18  C17   180.00   0.0  0
 BQM  CONST_31  C5   N1   C1   C6      0.00   0.0  0
 BQM  CONST_32  C2   N1   C1   C6    180.00   0.0  0
 BQM  CONST_33  C5   N1   C1   O1    180.00   0.0  0
 BQM  CONST_34  C2   N1   C1   O1      0.00   0.0  0
 BQM  Var_01    O2   C4   C5   N1     55.32  30.0  1
 BQM  Var_02    O2   C3   C2   N1    -55.57  30.0  1
 BQM  Var_03    C3   C2   N1   C5     53.56  30.0  1
 BQM  Var_04    C2   N1   C5   C4    -53.19  30.0  1
 BQM  Var_05    C2   C3   O2   C4     58.39  30.0  1
 BQM  Var_06    C19  C14  S    C13   112.14  30.0  2
 BQM  Var_07    C20  C13  S    C14   -28.20  30.0  3
 BQM  Var_08    C9   C11  C12  F6     96.85  30.0  2
 BQM  Var_09    F3   C10  C9   C11    94.75  30.0  2
 BQM  Var_10    C6   C7   C8   C9   -145.65  30.0  2
 BQM  Var_11    C1   C6   C7   C8   -174.86   0.0  2
 BQM  Var_12    N1   C1   C6   C7   -172.17  30.0  2

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
 BQM  plan-1  C12   0.020
 BQM  plan-1  C11   0.020
 BQM  plan-1  C9    0.020
 BQM  plan-1  C10   0.020
 BQM  plan-1  C13   0.020
 BQM  plan-1  S     0.020
 BQM  plan-1  C20   0.020
 BQM  plan-1  C21   0.020
 BQM  plan-1  C8    0.020
 BQM  plan-1  C7    0.020
 BQM  plan-1  H20   0.020
 BQM  plan-1  H21   0.020
 BQM  plan-2  S     0.020
 BQM  plan-2  C14   0.020
 BQM  plan-2  C19   0.020
 BQM  plan-2  C18   0.020
 BQM  plan-2  N2    0.020
 BQM  plan-2  C17   0.020
 BQM  plan-2  C16   0.020
 BQM  plan-2  C15   0.020
 BQM  plan-2  H19   0.020
 BQM  plan-2  H17   0.020
 BQM  plan-2  H16   0.020
 BQM  plan-2  H15   0.020
 BQM  plan-3  C6    0.020
 BQM  plan-3  C1    0.020
 BQM  plan-3  O1    0.020
 BQM  plan-3  N1    0.020
 BQM  plan-3  C5    0.020
 BQM  plan-3  C2    0.020
 BQM  plan-4  C18   0.020
 BQM  plan-4  N2    0.020
 BQM  plan-4  HN2   0.020
 BQM  plan-4  HN2A  0.020
 BQM  plan-5  C8    0.020
 BQM  plan-5  C7    0.020
 BQM  plan-5  C6    0.020
 BQM  plan-5  C1    0.020
 BQM  plan-5  H7    0.020
 BQM  plan-5  H6    0.020

