# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 07:00:50 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(cc4)C(O)=O
#
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
 PV7  PV7  '4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid'  ligand  54  32  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PV7
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
 PV7  C2   C  CR16   0  -0.357   0.7908  -0.1902  -0.1725
 PV7  C3   C  CR6    0   0.119   0.5410  -1.4856   0.2886
 PV7  C5   C  CR16   0  -0.448   2.7984  -2.0642  -0.3545
 PV7  C7   C  CH2    0  -0.313   0.2742  -3.8181   1.7704
 PV7  C9   C  CH3    0  -0.650  -1.0457  -0.9538   2.1322
 PV7  C10  C  CH2    0  -0.589  -1.8734  -1.5100  -0.2115
 PV7  C11  C  C      0   0.571  -3.2897  -1.9657   0.0725
 PV7  C15  C  CR15   0  -0.510  -7.6212  -2.7598  -1.9958
 PV7  N17  N  N      0  -0.397  -6.1951  -2.5713  -0.1855
 PV7  C18  C  CH3    0  -0.437   5.2674  -1.2542  -1.4548
 PV7  C20  C  CR6    0   0.364   2.9120   2.3120  -0.4583
 PV7  C21  C  CR16   0  -0.325   3.2009   3.5332  -1.0598
 PV7  C22  C  CR16   0  -0.281   3.9049   4.4950  -0.3559
 PV7  C    C  CR6    0   0.345   3.0345  -0.7841  -0.8280
 PV7  N    N  NH1    0  -0.618  -0.9095  -3.2472   1.1603
 PV7  O    O  O      0  -0.430  -3.7215  -2.2850   1.1570
 PV7  S    S  S2     0   0.202  -6.1321  -2.3188  -2.7372
 PV7  C1   C  CR6    0   0.231   2.0025   0.1576  -0.7233
 PV7  C4   C  CR6    0   0.053   1.5681  -2.4205   0.2047
 PV7  C6   C  CT     0   0.030  -0.8279  -1.8174   0.8774
 PV7  C8   C  CH2    0  -0.488   1.3845  -3.8114   0.7422
 PV7  N12  N  NH1    0  -0.715  -4.0663  -1.9564  -1.0633
 PV7  O13  O  O2     0  -0.458   4.1834  -0.3500  -1.3685
 PV7  C14  C  CR5    0   0.292  -5.3997  -2.2809  -1.1586
 PV7  C16  C  CR15   0  -0.009  -7.4507  -2.8438  -0.6564
 PV7  O19  O  O2     0  -0.507   2.1954   1.4254  -1.2060
 PV7  C23  C  CR6    0  -0.114   4.3379   4.2701   0.9500
 PV7  C24  C  CR16   0  -0.285   4.0373   3.0416   1.5287
 PV7  C25  C  CR16   0  -0.328   3.3308   2.0628   0.8432
 PV7  C26  C  C      0   0.393   5.1074   5.3338   1.7159
 PV7  O27  O  O      0  -0.597   5.3287   6.4041   1.1157
 PV7  O28  O  OC    -1  -0.597   5.4533   5.0472   2.8790
 PV7  H1   H  HCR6   0   0.259   0.0314   0.5801  -0.1074
 PV7  H2   H  HCR6   0   0.277   3.5739  -2.8184  -0.4018
 PV7  H3   H  HCH2   0   0.202   0.6072  -3.2847   2.6732
 PV7  H4   H  HCH2   0   0.241   0.0428  -4.8395   2.0746
 PV7  H5   H  HCH3   0   0.240  -2.0176  -1.1529   2.5801
 PV7  H6   H  HCH3   0   0.234  -0.2759  -1.1620   2.8769
 PV7  H7   H  HCH3   0   0.225  -0.9955   0.1115   1.9036
 PV7  H8   H  HCH2   0   0.285  -1.5417  -1.9736  -1.1446
 PV7  H9   H  HCH2   0   0.289  -1.9223  -0.4345  -0.4085
 PV7  H10  H  HCR5   0   0.309  -8.5130  -2.9266  -2.5776
 PV7  H11  H  HCH3   0   0.262   6.0958  -0.7011  -1.8898
 PV7  H12  H  HCH3   0   0.230   5.5672  -1.6252  -0.4716
 PV7  H13  H  HCH3   0   0.230   5.0365  -2.1065  -2.0987
 PV7  H14  H  HCR6   0   0.258   2.8701   3.7234  -2.0735
 PV7  H15  H  HCR6   0   0.245   4.1243   5.4422  -0.8308
 PV7  H16  H  HNH1   0   0.359  -1.7128  -3.4137   1.7509
 PV7  H18  H  HCH2   0   0.242   2.3190  -4.1681   1.1799
 PV7  H19  H  HCH2   0   0.246   1.1326  -4.4994  -0.0705
 PV7  H20  H  HNH1   0   0.431  -3.6052  -1.6971  -1.9226
 PV7  H21  H  HCR5   0   0.274  -8.2314  -3.1055   0.0432
 PV7  H22  H  HCR6   0   0.246   4.3599   2.8400   2.5415
 PV7  H23  H  HCR6   0   0.268   3.1097   1.1222   1.3310

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
 PV7  C9   C6   single    1.539  0.020  1.539
 PV7  O    C11  double    1.210  0.020  1.210
 PV7  C11  C10  single    1.515  0.020  1.515
 PV7  C11  N12  single    1.376  0.020  1.376
 PV7  C10  C6   single    1.541  0.020  1.541
 PV7  C6   N    single    1.460  0.020  1.460
 PV7  C6   C3   single    1.527  0.020  1.527
 PV7  S    C14  aromatic  1.741  0.020  1.741
 PV7  S    C15  aromatic  1.721  0.020  1.721
 PV7  N    C7   single    1.449  0.020  1.449
 PV7  C2   C3   aromatic  1.397  0.020  1.397
 PV7  C2   C1   aromatic  1.376  0.020  1.376
 PV7  C3   C4   aromatic  1.391  0.020  1.391
 PV7  N12  C14  single    1.376  0.020  1.376
 PV7  O19  C1   single    1.370  0.020  1.370
 PV7  O19  C20  single    1.363  0.020  1.363
 PV7  C14  N17  aromatic  1.290  0.020  1.290
 PV7  C15  C16  aromatic  1.353  0.020  1.353
 PV7  C1   C    aromatic  1.401  0.020  1.401
 PV7  C25  C20  aromatic  1.390  0.020  1.390
 PV7  C25  C24  aromatic  1.388  0.020  1.388
 PV7  C7   C8   single    1.513  0.020  1.513
 PV7  C20  C21  aromatic  1.392  0.020  1.392
 PV7  C4   C8   single    1.502  0.020  1.502
 PV7  C4   C5   aromatic  1.398  0.020  1.398
 PV7  N17  C16  aromatic  1.368  0.020  1.368
 PV7  C24  C23  aromatic  1.391  0.020  1.391
 PV7  C    C5   aromatic  1.385  0.020  1.385
 PV7  C    O13  single    1.342  0.020  1.342
 PV7  C21  C22  aromatic  1.384  0.020  1.384
 PV7  C23  C22  aromatic  1.394  0.020  1.394
 PV7  C23  C26  single    1.520  0.020  1.520
 PV7  O13  C18  single    1.414  0.020  1.414
 PV7  O27  C26  deloc     1.247  0.020  1.247
 PV7  C26  O28  deloc     1.247  0.020  1.247
 PV7  C2   H1   single    0.930  0.020  1.080
 PV7  C5   H2   single    0.930  0.020  1.080
 PV7  C7   H3   single    0.970  0.020  1.090
 PV7  C7   H4   single    0.970  0.020  1.090
 PV7  C9   H5   single    0.970  0.020  1.090
 PV7  C9   H6   single    0.970  0.020  1.090
 PV7  C9   H7   single    0.970  0.020  1.090
 PV7  C10  H8   single    0.970  0.020  1.090
 PV7  C10  H9   single    0.970  0.020  1.090
 PV7  C15  H10  single    0.930  0.020  1.080
 PV7  C18  H11  single    0.970  0.020  1.090
 PV7  C18  H12  single    0.970  0.020  1.090
 PV7  C18  H13  single    0.970  0.020  1.090
 PV7  C21  H14  single    0.930  0.020  1.080
 PV7  C22  H15  single    0.930  0.020  1.080
 PV7  N    H16  single    0.890  0.020  1.040
 PV7  C8   H18  single    0.970  0.020  1.090
 PV7  C8   H19  single    0.970  0.020  1.090
 PV7  N12  H20  single    0.860  0.020  1.020
 PV7  C16  H21  single    0.930  0.020  1.080
 PV7  C24  H22  single    0.930  0.020  1.080
 PV7  C25  H23  single    0.930  0.020  1.080

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
 PV7  H1   C2   C1   117.49  3.000
 PV7  H1   C2   C3   120.92  3.000
 PV7  C1   C2   C3   121.59  3.000
 PV7  C6   C3   C4   122.62  3.000
 PV7  C4   C3   C2   118.10  3.000
 PV7  C6   C3   C2   119.27  3.000
 PV7  H2   C5   C4   118.06  3.000
 PV7  H2   C5   C    120.44  3.000
 PV7  C4   C5   C    121.49  3.000
 PV7  H4   C7   H3   106.82  3.000
 PV7  H4   C7   C8   110.45  3.000
 PV7  H3   C7   C8   109.47  3.000
 PV7  H4   C7   N    108.24  3.000
 PV7  H3   C7   N    113.69  3.000
 PV7  C8   C7   N    108.16  3.000
 PV7  H7   C9   H6   107.27  3.000
 PV7  H7   C9   H5   107.81  3.000
 PV7  H6   C9   H5   108.32  3.000
 PV7  H7   C9   C6   111.76  3.000
 PV7  H6   C9   C6   110.46  3.000
 PV7  H5   C9   C6   111.06  3.000
 PV7  H9   C10  H8   106.05  3.000
 PV7  H9   C10  C6   110.71  3.000
 PV7  H8   C10  C6   108.22  3.000
 PV7  H9   C10  C11  106.72  3.000
 PV7  H8   C10  C11  108.43  3.000
 PV7  C6   C10  C11  116.23  3.000
 PV7  N12  C11  O    122.69  3.000
 PV7  N12  C11  C10  111.77  3.000
 PV7  O    C11  C10  125.53  3.000
 PV7  H10  C15  C16  128.99  3.000
 PV7  H10  C15  S    121.54  3.000
 PV7  C16  C15  S    109.47  3.000
 PV7  C16  N17  C14  110.54  3.000
 PV7  H13  C18  H12  108.86  3.000
 PV7  H13  C18  H11  108.79  3.000
 PV7  H12  C18  H11  108.89  3.000
 PV7  H13  C18  O13  111.88  3.000
 PV7  H12  C18  O13  111.86  3.000
 PV7  H11  C18  O13  106.45  3.000
 PV7  C25  C20  O19  123.74  3.000
 PV7  C25  C20  C21  119.97  3.000
 PV7  O19  C20  C21  116.28  3.000
 PV7  H14  C21  C22  120.61  3.000
 PV7  H14  C21  C20  119.69  3.000
 PV7  C22  C21  C20  119.70  3.000
 PV7  H15  C22  C23  119.30  3.000
 PV7  H15  C22  C21  119.22  3.000
 PV7  C23  C22  C21  121.48  3.000
 PV7  O13  C    C1   116.32  3.000
 PV7  O13  C    C5   125.63  3.000
 PV7  C1   C    C5   118.04  3.000
 PV7  H16  N    C6   108.60  3.000
 PV7  H16  N    C7   109.78  3.000
 PV7  C6   N    C7   114.95  3.000
 PV7  C14  S    C15   88.79  3.000
 PV7  O19  C1   C    119.46  3.000
 PV7  C    C1   C2   120.59  3.000
 PV7  O19  C1   C2   119.93  3.000
 PV7  C8   C4   C5   119.13  3.000
 PV7  C5   C4   C3   120.17  3.000
 PV7  C8   C4   C3   120.68  3.000
 PV7  N    C6   C10  107.13  3.000
 PV7  N    C6   C9   112.57  3.000
 PV7  C10  C6   C9   111.61  3.000
 PV7  N    C6   C3   109.74  3.000
 PV7  C10  C6   C3   107.01  3.000
 PV7  C9   C6   C3   108.63  3.000
 PV7  H19  C8   H18  106.82  3.000
 PV7  H19  C8   C4   110.15  3.000
 PV7  H18  C8   C4   109.95  3.000
 PV7  H19  C8   C7   109.45  3.000
 PV7  H18  C8   C7   110.74  3.000
 PV7  C4   C8   C7   109.69  3.000
 PV7  H20  N12  C14  116.40  3.000
 PV7  H20  N12  C11  116.53  3.000
 PV7  C14  N12  C11  127.06  3.000
 PV7  C    O13  C18  118.30  3.000
 PV7  N12  C14  S    118.41  3.000
 PV7  N12  C14  N17  126.76  3.000
 PV7  S    C14  N17  114.82  3.000
 PV7  H21  C16  N17  119.23  3.000
 PV7  H21  C16  C15  124.40  3.000
 PV7  N17  C16  C15  116.36  3.000
 PV7  C1   O19  C20  118.85  3.000
 PV7  C26  C23  C24  121.19  3.000
 PV7  C26  C23  C22  121.09  3.000
 PV7  C24  C23  C22  117.72  3.000
 PV7  H22  C24  C25  118.86  3.000
 PV7  H22  C24  C23  119.31  3.000
 PV7  C25  C24  C23  121.83  3.000
 PV7  H23  C25  C24  119.61  3.000
 PV7  H23  C25  C20  121.09  3.000
 PV7  C24  C25  C20  119.30  3.000
 PV7  O28  C26  O27  126.66  3.000
 PV7  O28  C26  C23  116.72  3.000
 PV7  O27  C26  C23  116.62  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
 PV7  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 PV7  CONST_02  C5   C    C1   C2      0.00   0.0  0
 PV7  CONST_03  C    C1   C2   C3      0.00   0.0  0
 PV7  CONST_04  C    C5   C4   C3      0.00   0.0  0
 PV7  CONST_05  N17  C14  S    C15     0.00   0.0  0
 PV7  CONST_06  C14  N17  C16  C15     0.00   0.0  0
 PV7  CONST_07  S    C15  C16  N17     0.00   0.0  0
 PV7  CONST_08  C23  C24  C25  C20     0.00   0.0  0
 PV7  CONST_09  C23  C22  C21  C20     0.00   0.0  0
 PV7  CONST_10  C24  C25  C20  C21     0.00   0.0  0
 PV7  CONST_11  C24  C23  C22  C21     0.00   0.0  0
 PV7  CONST_12  C25  C20  C21  C22     0.00   0.0  0
 PV7  CONST_13  C25  C24  C23  C22     0.00   0.0  0
 PV7  CONST_14  C16  N17  C14  S       0.00   0.0  0
 PV7  CONST_15  C4   C3   C2   C1      0.00   0.0  0
 PV7  CONST_16  C4   C5   C    C1      0.00   0.0  0
 PV7  CONST_17  C16  C15  S    C14     0.00   0.0  0
 PV7  CONST_18  O13  C    C1   C2    180.00   0.0  0
 PV7  CONST_19  O19  C1   C2   C3    180.00   0.0  0
 PV7  CONST_20  O19  C1   C    C5    180.00   0.0  0
 PV7  CONST_21  N12  C14  S    C15   180.00   0.0  0
 PV7  CONST_22  C26  C23  C22  C21   180.00   0.0  0
 PV7  CONST_23  O19  C20  C21  C22   180.00   0.0  0
 PV7  CONST_24  O13  C    C5   C4    180.00   0.0  0
 PV7  CONST_25  C16  N17  C14  N12   180.00   0.0  0
 PV7  CONST_26  C24  C25  C20  O19   180.00   0.0  0
 PV7  CONST_27  C26  C23  C24  C25   180.00   0.0  0
 PV7  CONST_28  H2   C5   C4   C3    180.00   0.0  0
 PV7  CONST_29  H10  C15  C16  N17   180.00   0.0  0
 PV7  CONST_30  H22  C24  C25  C20   180.00   0.0  0
 PV7  CONST_31  H15  C22  C21  C20   180.00   0.0  0
 PV7  CONST_32  H23  C25  C20  C21   180.00   0.0  0
 PV7  CONST_33  H1   C2   C1   C     180.00   0.0  0
 PV7  CONST_34  H21  C16  C15  S     180.00   0.0  0
 PV7  CONST_35  H14  C21  C22  C23   180.00   0.0  0
 PV7  CONST_36  S    C14  N12  C11   180.00   0.0  0
 PV7  CONST_37  N17  C14  N12  C11     0.00   0.0  0
 PV7  CONST_38  H20  N12  C14  N17   180.00   0.0  0
 PV7  CONST_39  C14  N12  C11  C10   180.00   0.0  0
 PV7  CONST_40  C14  N12  C11  O       0.00   0.0  0
 PV7  Var_01    C7   C8   C4   C3    -21.87  30.0  1
 PV7  Var_02    C4   C8   C7   N      54.42  30.0  1
 PV7  Var_03    C8   C7   N    C6    -69.02  30.0  1
 PV7  Var_04    C    C1   O19  C20   -78.93  30.0  2
 PV7  Var_05    C25  C20  O19  C1     -7.94  30.0  2
 PV7  Var_06    C1   C    O13  C18   178.00  30.0  1
 PV7  Var_07    O27  C26  C23  C22    -0.15  30.0  2
 PV7  Var_08    C6   C10  C11  O      16.28  30.0  3
 PV7  Var_09    H11  C18  O13  C    -178.41  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
 PV7  chir_01  C6  C10  N  C3  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
 PV7  plan-1  C15  0.020
 PV7  plan-1  N17  0.020
 PV7  plan-1  S    0.020
 PV7  plan-1  N12  0.020
 PV7  plan-1  C14  0.020
 PV7  plan-1  C16  0.020
 PV7  plan-1  H10  0.020
 PV7  plan-1  H21  0.020
 PV7  plan-2  C20  0.020
 PV7  plan-2  C21  0.020
 PV7  plan-2  C22  0.020
 PV7  plan-2  O19  0.020
 PV7  plan-2  C23  0.020
 PV7  plan-2  C24  0.020
 PV7  plan-2  C25  0.020
 PV7  plan-2  C26  0.020
 PV7  plan-2  H14  0.020
 PV7  plan-2  H15  0.020
 PV7  plan-2  H22  0.020
 PV7  plan-2  H23  0.020
 PV7  plan-3  C2   0.020
 PV7  plan-3  C3   0.020
 PV7  plan-3  C5   0.020
 PV7  plan-3  C    0.020
 PV7  plan-3  C1   0.020
 PV7  plan-3  C4   0.020
 PV7  plan-3  C6   0.020
 PV7  plan-3  C8   0.020
 PV7  plan-3  O13  0.020
 PV7  plan-3  O19  0.020
 PV7  plan-3  H1   0.020
 PV7  plan-3  H2   0.020
 PV7  plan-4  C10  0.020
 PV7  plan-4  C11  0.020
 PV7  plan-4  O    0.020
 PV7  plan-4  N12  0.020
 PV7  plan-4  C14  0.020
 PV7  plan-4  H20  0.020
 PV7  plan-5  C23  0.020
 PV7  plan-5  C26  0.020
 PV7  plan-5  O27  0.020
 PV7  plan-5  O28  0.020

