# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 09:21:28 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: (2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(cc1)N2CCc3cc(O)ccc3[C@@]2(C)c4ccc(/C=C/C(O)=O)cc4
#
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
 782  782  '(2E)-3-(4-{(1R)-6-hydroxy-1-methyl-2-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}phenyl)prop-2-enoic acid'  ligand  60  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_782
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
 782  C1   C  CR16   0  -0.345   3.4698   3.2915   0.9746
 782  C2   C  CR6    0   0.355   4.4308   3.2197  -0.0341
 782  C3   C  CR16   0  -0.442   4.4853   2.0908  -0.8364
 782  O1   O  OH1    0  -0.636   5.2717   4.2648  -0.1782
 782  O2   O  O      0  -0.601  -6.2613   3.5074   0.2854
 782  O3   O  OC    -1  -0.617  -5.8683   4.3893  -1.7265
 782  C11  C  CR16   0  -0.245  -0.4915  -2.0865  -0.7069
 782  C12  C  CR16   0  -0.339  -1.3361  -3.1788  -0.5642
 782  C13  C  CR6    0   0.166  -0.8930  -4.3769  -0.0126
 782  C14  C  CR16   0  -0.322   0.4366  -4.4407   0.3990
 782  C15  C  CR16   0  -0.266   1.2822  -3.3493   0.2721
 782  C16  C  CH1    0  -0.324  -1.8241  -5.5584   0.1276
 782  C17  C  CH3    0  -0.645  -1.3003  -6.7856  -0.6179
 782  C18  C  CH3    0  -0.643  -2.0913  -5.8868   1.5969
 782  C19  C  C      0   0.129   0.2275   0.6144   0.5622
 782  C20  C  C1     0  -0.233  -0.1458   1.3101  -0.5918
 782  C21  C  C1     0  -0.319  -1.3881   1.8943  -0.7087
 782  C22  C  C      0   0.141  -2.3240   1.8116   0.3325
 782  C23  C  C1     0  -0.302  -1.9469   1.1208   1.4806
 782  C24  C  C1     0  -0.302  -0.6915   0.5326   1.5958
 782  C26  C  C1     0  -0.253  -3.6544   2.4160   0.2645
 782  C27  C  C1     0  -0.440  -4.1626   3.1304  -0.7431
 782  C28  C  C      0   0.401  -5.5525   3.7228  -0.7185
 782  C4   C  CR6    0   0.054   3.5936   1.0333  -0.6522
 782  C5   C  CR6    0   0.090   2.6297   1.0996   0.3474
 782  C6   C  CR16   0  -0.265   2.5908   2.2419   1.1494
 782  C7   C  CH2    0  -0.494   3.6797  -0.1740  -1.5368
 782  C8   C  CH2    0  -0.327   3.0470  -1.3714  -0.8630
 782  N1   N  NT     0  -0.513   1.6928  -1.0308  -0.4567
 782  C9   C  CT     0  -0.004   1.6181  -0.0151   0.6151
 782  C10  C  CR6    0   0.259   0.8340  -2.1496  -0.2841
 782  H1   H  HCR6   0   0.258   3.4145   4.1666   1.6100
 782  H2   H  HCR6   0   0.260   5.2311   2.0173  -1.6216
 782  H3   H  HOH1   0   0.473   5.8831   4.1074  -0.9063
 782  H5   H  HCR6   0   0.254  -0.8644  -1.1815  -1.1655
 782  H6   H  HCR6   0   0.241  -2.3618  -3.0992  -0.9068
 782  H7   H  HCR6   0   0.241   0.8292  -5.3524   0.8343
 782  H8   H  HCR6   0   0.252   2.3063  -3.4388   0.6127
 782  H9   H  HCH1   0   0.237  -2.7782  -5.2736  -0.3270
 782  H10  H  HCH3   0   0.217  -0.3671  -7.1481  -0.1824
 782  H11  H  HCH3   0   0.229  -2.0230  -7.6018  -0.5711
 782  H12  H  HCH3   0   0.230  -1.1142  -6.5640  -1.6694
 782  H13  H  HCH3   0   0.230  -2.4783  -5.0206   2.1350
 782  H14  H  HCH3   0   0.228  -2.8245  -6.6904   1.6861
 782  H15  H  HCH3   0   0.218  -1.1808  -6.2151   2.1025
 782  H16  H  H      0   0.249   0.5546   1.3859  -1.4145
 782  H17  H  H      0   0.245  -1.6359   2.4219  -1.6212
 782  H18  H  H      0   0.248  -2.6467   1.0385   2.3043
 782  H19  H  H      0   0.249  -0.4495   0.0090   2.5108
 782  H20  H  HCH3   0   0.241   1.2378  -1.4143   2.2587
 782  H21  H  HCH3   0   0.248   2.9399  -1.0454   1.9902
 782  H22  H  HCH3   0   0.242   1.9041   0.1314   2.7784
 782  H23  H  H      0   0.234  -4.2825   2.2614   1.1376
 782  H24  H  H      0   0.228  -3.5746   3.3191  -1.6369
 782  H25  H  HCR6   0   0.248   1.8432   2.3243   1.9295
 782  H26  H  HCH2   0   0.249   3.1683   0.0225  -2.4840
 782  H27  H  HCH2   0   0.246   4.7216  -0.3918  -1.7813
 782  H28  H  HCH2   0   0.254   2.9912  -2.2016  -1.5674
 782  H29  H  HCH2   0   0.214   3.6841  -1.7046  -0.0311
 782  C25  C  CH3    0  -0.681   1.9357  -0.6210   1.9907

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
 782  O2   C28  deloc     1.248  0.020  1.248
 782  O3   C28  deloc     1.249  0.020  1.249
 782  C28  C27  single    1.511  0.020  1.511
 782  C27  C26  double    1.336  0.020  1.336
 782  C26  C22  single    1.463  0.020  1.463
 782  C22  C23  aromatic  1.392  0.020  1.392
 782  C22  C21  aromatic  1.403  0.020  1.403
 782  C23  C24  aromatic  1.391  0.020  1.391
 782  C21  C20  aromatic  1.378  0.020  1.378
 782  C18  C16  single    1.529  0.020  1.529
 782  C24  C19  aromatic  1.385  0.020  1.385
 782  C20  C19  aromatic  1.398  0.020  1.398
 782  C12  C11  aromatic  1.388  0.020  1.388
 782  C12  C13  aromatic  1.391  0.020  1.391
 782  C16  C13  single    1.511  0.020  1.511
 782  C16  C17  single    1.528  0.020  1.528
 782  C11  C10  aromatic  1.393  0.020  1.393
 782  C19  C9   single    1.527  0.020  1.527
 782  C13  C14  aromatic  1.393  0.020  1.393
 782  C10  N1   single    1.421  0.020  1.421
 782  C10  C15  aromatic  1.396  0.020  1.396
 782  C9   N1   single    1.479  0.020  1.479
 782  C9   C5   single    1.529  0.020  1.529
 782  C9   C25  single    1.536  0.020  1.536
 782  C14  C15  aromatic  1.386  0.020  1.386
 782  N1   C8   single    1.454  0.020  1.454
 782  C6   C5   aromatic  1.396  0.020  1.396
 782  C6   C1   aromatic  1.380  0.020  1.380
 782  C5   C4   aromatic  1.390  0.020  1.390
 782  C1   C2   aromatic  1.395  0.020  1.395
 782  C4   C7   single    1.499  0.020  1.499
 782  C4   C3   aromatic  1.395  0.020  1.395
 782  C8   C7   single    1.513  0.020  1.513
 782  C2   C3   aromatic  1.386  0.020  1.386
 782  C2   O1   single    1.349  0.020  1.349
 782  C1   H1   single    0.930  0.020  1.080
 782  C3   H2   single    0.930  0.020  1.080
 782  O1   H3   single    0.850  0.020  0.980
 782  C11  H5   single    0.930  0.020  1.080
 782  C12  H6   single    0.930  0.020  1.080
 782  C14  H7   single    0.930  0.020  1.080
 782  C15  H8   single    0.930  0.020  1.080
 782  C16  H9   single    0.970  0.020  1.090
 782  C17  H10  single    0.970  0.020  1.090
 782  C17  H11  single    0.970  0.020  1.090
 782  C17  H12  single    0.970  0.020  1.090
 782  C18  H13  single    0.970  0.020  1.090
 782  C18  H14  single    0.970  0.020  1.090
 782  C18  H15  single    0.970  0.020  1.090
 782  C20  H16  single    0.930  0.020  1.080
 782  C21  H17  single    0.930  0.020  1.080
 782  C23  H18  single    0.930  0.020  1.080
 782  C24  H19  single    0.930  0.020  1.080
 782  C25  H20  single    0.970  0.020  1.090
 782  C25  H21  single    0.970  0.020  1.090
 782  C25  H22  single    0.970  0.020  1.090
 782  C26  H23  single    0.930  0.020  1.080
 782  C27  H24  single    0.930  0.020  1.080
 782  C6   H25  single    0.930  0.020  1.080
 782  C7   H26  single    0.970  0.020  1.090
 782  C7   H27  single    0.970  0.020  1.090
 782  C8   H28  single    0.970  0.020  1.090
 782  C8   H29  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
 782  H1   C1   C6   120.52  3.000
 782  H1   C1   C2   120.06  3.000
 782  C6   C1   C2   119.42  3.000
 782  O1   C2   C3   123.00  3.000
 782  O1   C2   C1   117.82  3.000
 782  C3   C2   C1   119.18  3.000
 782  H2   C3   C4   118.89  3.000
 782  H2   C3   C2   120.06  3.000
 782  C4   C3   C2   121.05  3.000
 782  H3   O1   C2   110.46  3.000
 782  H5   C11  C10  119.67  3.000
 782  H5   C11  C12  119.51  3.000
 782  C10  C11  C12  120.81  3.000
 782  H6   C12  C13  119.32  3.000
 782  H6   C12  C11  119.04  3.000
 782  C13  C12  C11  121.64  3.000
 782  C16  C13  C14  121.66  3.000
 782  C14  C13  C12  117.41  3.000
 782  C16  C13  C12  120.93  3.000
 782  H7   C14  C15  118.56  3.000
 782  H7   C14  C13  120.19  3.000
 782  C15  C14  C13  121.26  3.000
 782  H8   C15  C10  119.99  3.000
 782  H8   C15  C14  118.87  3.000
 782  C10  C15  C14  121.14  3.000
 782  H9   C16  C18  107.62  3.000
 782  H9   C16  C17  107.76  3.000
 782  C18  C16  C17  110.87  3.000
 782  H9   C16  C13  107.16  3.000
 782  C17  C16  C13  111.80  3.000
 782  C18  C16  C13  111.40  3.000
 782  H12  C17  H11  107.84  3.000
 782  H12  C17  H10  107.83  3.000
 782  H11  C17  H10  107.50  3.000
 782  H12  C17  C16  111.45  3.000
 782  H11  C17  C16  110.65  3.000
 782  H10  C17  C16  111.40  3.000
 782  H15  C18  H14  107.51  3.000
 782  H15  C18  H13  107.82  3.000
 782  H14  C18  H13  107.82  3.000
 782  H15  C18  C16  111.33  3.000
 782  H14  C18  C16  110.74  3.000
 782  H13  C18  C16  111.44  3.000
 782  C9   C19  C24  123.63  3.000
 782  C9   C19  C20  118.47  3.000
 782  C24  C19  C20  117.90  3.000
 782  H16  C20  C21  119.26  3.000
 782  H16  C20  C19  119.28  3.000
 782  C21  C20  C19  121.45  3.000
 782  H17  C21  C22  120.11  3.000
 782  H17  C21  C20  118.98  3.000
 782  C22  C21  C20  120.91  3.000
 782  C26  C22  C23  119.33  3.000
 782  C23  C22  C21  117.44  3.000
 782  C26  C22  C21  123.23  3.000
 782  H18  C23  C24  119.18  3.000
 782  H18  C23  C22  119.31  3.000
 782  C24  C23  C22  121.50  3.000
 782  H19  C24  C23  118.46  3.000
 782  H19  C24  C19  120.75  3.000
 782  C23  C24  C19  120.79  3.000
 782  H23  C26  C27  117.54  3.000
 782  H23  C26  C22  115.43  3.000
 782  C27  C26  C22  127.03  3.000
 782  H24  C27  C28  116.30  3.000
 782  H24  C27  C26  120.51  3.000
 782  C28  C27  C26  123.19  3.000
 782  C27  C28  O3   115.38  3.000
 782  C27  C28  O2   117.90  3.000
 782  O3   C28  O2   126.72  3.000
 782  C7   C4   C5   120.16  3.000
 782  C7   C4   C3   119.72  3.000
 782  C5   C4   C3   120.12  3.000
 782  C9   C5   C6   118.52  3.000
 782  C6   C5   C4   118.12  3.000
 782  C9   C5   C4   123.35  3.000
 782  H25  C6   C5   119.67  3.000
 782  H25  C6   C1   118.21  3.000
 782  C5   C6   C1   122.12  3.000
 782  H27  C7   H26  106.73  3.000
 782  H27  C7   C8   109.93  3.000
 782  H26  C7   C8   109.41  3.000
 782  H27  C7   C4   110.33  3.000
 782  H26  C7   C4   109.84  3.000
 782  C8   C7   C4   110.53  3.000
 782  H29  C8   H28  106.72  3.000
 782  H29  C8   N1   113.53  3.000
 782  H28  C8   N1   108.13  3.000
 782  H29  C8   C7   109.54  3.000
 782  H28  C8   C7   109.66  3.000
 782  N1   C8   C7   109.18  3.000
 782  C10  N1   C9   114.98  3.000
 782  C9   N1   C8   114.23  3.000
 782  C10  N1   C8   114.35  3.000
 782  N1   C9   C5   109.91  3.000
 782  C5   C9   C25  107.91  3.000
 782  N1   C9   C25  111.58  3.000
 782  C25  C9   C19  112.44  3.000
 782  C5   C9   C19  107.21  3.000
 782  N1   C9   C19  107.70  3.000
 782  N1   C10  C15  122.07  3.000
 782  C15  C10  C11  117.73  3.000
 782  N1   C10  C11  120.18  3.000
 782  H22  C25  H21  107.21  3.000
 782  H22  C25  H20  107.83  3.000
 782  H21  C25  H20  107.86  3.000
 782  H22  C25  C9   111.65  3.000
 782  H21  C25  C9   110.09  3.000
 782  H20  C25  C9   112.01  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
 782  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 782  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 782  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 782  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 782  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 782  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 782  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 782  CONST_08  C14  C15  C10  C11     0.00   0.0  0
 782  CONST_09  C15  C10  C11  C12     0.00   0.0  0
 782  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 782  CONST_11  C10  C11  C12  C13     0.00   0.0  0
 782  CONST_12  C10  C15  C14  C13     0.00   0.0  0
 782  CONST_13  C22  C23  C24  C19     0.00   0.0  0
 782  CONST_14  C22  C21  C20  C19     0.00   0.0  0
 782  CONST_15  C23  C22  C21  C20     0.00   0.0  0
 782  CONST_16  C23  C24  C19  C20     0.00   0.0  0
 782  CONST_17  C24  C23  C22  C21     0.00   0.0  0
 782  CONST_18  C24  C19  C20  C21     0.00   0.0  0
 782  CONST_19  N1   C10  C11  C12   180.00   0.0  0
 782  CONST_20  N1   C10  C15  C14   180.00   0.0  0
 782  CONST_21  C9   C19  C20  C21   180.00   0.0  0
 782  CONST_22  C9   C19  C24  C23   180.00   0.0  0
 782  CONST_23  C6   C1   C2   O1    180.00   0.0  0
 782  CONST_24  C4   C3   C2   O1    180.00   0.0  0
 782  CONST_25  C16  C13  C12  C11   180.00   0.0  0
 782  CONST_26  C16  C13  C14  C15   180.00   0.0  0
 782  CONST_27  C26  C22  C21  C20   180.00   0.0  0
 782  CONST_28  C26  C22  C23  C24   180.00   0.0  0
 782  CONST_29  H2   C3   C2   C1    180.00   0.0  0
 782  CONST_30  H25  C6   C1   C2    180.00   0.0  0
 782  CONST_31  H1   C1   C2   C3    180.00   0.0  0
 782  CONST_32  H8   C15  C10  C11   180.00   0.0  0
 782  CONST_33  H7   C14  C13  C12   180.00   0.0  0
 782  CONST_34  H5   C11  C12  C13   180.00   0.0  0
 782  CONST_35  H6   C12  C13  C14   180.00   0.0  0
 782  CONST_36  H18  C23  C24  C19   180.00   0.0  0
 782  CONST_37  H17  C21  C20  C19   180.00   0.0  0
 782  CONST_38  H19  C24  C19  C20   180.00   0.0  0
 782  CONST_39  H16  C20  C21  C22   180.00   0.0  0
 782  Var_01    C8   C7   C4   C3    157.63  30.0  1
 782  Var_02    C9   N1   C10  C11    84.77  30.0  2
 782  Var_03    N1   C8   C7   C4     53.83  30.0  1
 782  Var_04    C10  N1   C8   C7    157.46  30.0  1
 782  Var_05    C18  C16  C13  C12  -113.83  30.0  2
 782  Var_06    C27  C26  C22  C21    -1.16  30.0  3
 782  Var_07    C28  C27  C26  C22  -179.69   0.0  2
 782  Var_08    H13  C18  C16  C13    55.57  30.0  3
 782  Var_09    H10  C17  C16  C13    64.98  30.0  3
 782  Var_10    C26  C27  C28  O2     -1.40  30.0  2

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
 782  chir_01  C9  N1  C5  C19  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
 782  plan-1  C11  0.020
 782  plan-1  C12  0.020
 782  plan-1  C13  0.020
 782  plan-1  C14  0.020
 782  plan-1  C15  0.020
 782  plan-1  C16  0.020
 782  plan-1  N1   0.020
 782  plan-1  C10  0.020
 782  plan-1  H5   0.020
 782  plan-1  H6   0.020
 782  plan-1  H7   0.020
 782  plan-1  H8   0.020
 782  plan-2  C19  0.020
 782  plan-2  C20  0.020
 782  plan-2  C21  0.020
 782  plan-2  C22  0.020
 782  plan-2  C23  0.020
 782  plan-2  C24  0.020
 782  plan-2  C26  0.020
 782  plan-2  C9   0.020
 782  plan-2  H16  0.020
 782  plan-2  H17  0.020
 782  plan-2  H18  0.020
 782  plan-2  H19  0.020
 782  plan-3  C1   0.020
 782  plan-3  C2   0.020
 782  plan-3  C3   0.020
 782  plan-3  O1   0.020
 782  plan-3  C4   0.020
 782  plan-3  C5   0.020
 782  plan-3  C6   0.020
 782  plan-3  C7   0.020
 782  plan-3  C9   0.020
 782  plan-3  H1   0.020
 782  plan-3  H2   0.020
 782  plan-3  H25  0.020
 782  plan-4  O2   0.020
 782  plan-4  O3   0.020
 782  plan-4  C27  0.020
 782  plan-4  C28  0.020
 782  plan-5  C22  0.020
 782  plan-5  C26  0.020
 782  plan-5  C27  0.020
 782  plan-5  C28  0.020
 782  plan-5  H23  0.020
 782  plan-5  H24  0.020

