# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 21:20:28 2022
#   Inital geometry file: a 132 line input string
#   Ligand name: (~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(\C=C\C(O)=O)cc3
#
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
 R6B  R6B  '(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid'  ligand  52  26  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_R6B
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
 R6B  C4   C  CR6    0   0.124  18.1521  -15.7227  -2.2802
 R6B  C14  C  CH3    0  -0.630  15.7980  -14.9081  -2.1762
 R6B  C5   C  CR6    0   0.337  19.2627  -14.8759  -2.5232
 R6B  C6   C  CR16   0  -0.349  20.4129  -15.0873  -1.7387
 R6B  C11  C  CH3    0  -0.658  20.1497  -11.8425  -2.4515
 R6B  C7   C  CT     0  -0.152  16.8508  -15.5891  -3.0593
 R6B  C8   C  CH2    0  -0.430  17.1054  -14.7535  -4.3119
 R6B  C9   C  CH2    0  -0.303  17.9301  -13.5211  -4.0201
 R6B  C10  C  CH1    0  -0.112  20.2845  -12.8902  -3.5551
 R6B  C12  C  CH3    0  -0.681  20.3829  -12.2252  -4.9240
 R6B  C13  C  CH3    0  -0.646  16.3129  -16.9513  -3.5077
 R6B  N1   N  NT     0  -0.516  19.2278  -13.8982  -3.4983
 R6B  C3   C  CR16   0  -0.396  18.2435  -16.6864  -1.2866
 R6B  C1   C  CR16   0  -0.324  20.4715  -16.0689  -0.7698
 R6B  C2   C  CR6    0   0.095  19.3805  -16.8929  -0.5063
 R6B  C15  C  CR6    0   0.083  19.4198  -17.9171   0.5500
 R6B  C16  C  CR16   0  -0.311  18.2813  -18.2498   1.2869
 R6B  C17  C  CR16   0  -0.298  18.3304  -19.2057   2.2879
 R6B  C18  C  CR6    0   0.134  19.5161  -19.8710   2.6080
 R6B  C19  C  CR16   0  -0.307  20.6553  -19.5412   1.8656
 R6B  C20  C  CR16   0  -0.295  20.6066  -18.5913   0.8634
 R6B  C21  C  C1     0  -0.252  19.5101  -20.8603   3.6853
 R6B  C22  C  C1     0  -0.437  20.5519  -21.5504   4.1577
 R6B  C23  C  C      0   0.397  20.4430  -22.5615   5.2798
 R6B  O1   O  OC    -1  -0.595  19.3222  -22.7349   5.8000
 R6B  O2   O  O      0  -0.609  21.5093  -23.1371   5.5813
 R6B  H19  H  HCH3   0   0.230  15.5993  -15.4970  -1.2790
 R6B  H20  H  HCH3   0   0.229  16.1155  -13.9161  -1.8525
 R6B  H18  H  HCH3   0   0.223  14.8568  -14.8001  -2.7207
 R6B  H3   H  HCR6   0   0.258  21.2883  -14.4682  -1.8630
 R6B  H10  H  HCH3   0   0.233  20.1251  -12.2986  -1.4611
 R6B  H11  H  HCH3   0   0.229  20.9918  -11.1498  -2.4780
 R6B  H9   H  HCH3   0   0.226  19.2363  -11.2576  -2.5769
 R6B  H5   H  HCH2   0   0.236  16.1529  -14.4601  -4.7599
 R6B  H4   H  HCH2   0   0.234  17.6330  -15.3565  -5.0578
 R6B  H6   H  HCH2   0   0.256  18.0675  -12.9697  -4.9482
 R6B  H7   H  HCH2   0   0.220  17.3969  -12.8492  -3.3340
 R6B  H8   H  HCH1   0   0.245  21.2322  -13.4140  -3.4246
 R6B  H14  H  HCH3   0   0.244  21.3201  -11.6709  -4.9755
 R6B  H12  H  HCH3   0   0.237  20.3874  -12.9618  -5.7284
 R6B  H13  H  HCH3   0   0.228  19.5795  -11.5119  -5.1104
 R6B  H15  H  HCH3   0   0.231  16.0100  -17.5812  -2.6709
 R6B  H16  H  HCH3   0   0.229  15.4320  -16.8097  -4.1376
 R6B  H17  H  HCH3   0   0.228  17.0564  -17.4975  -4.0905
 R6B  H2   H  HCR6   0   0.237  17.3838  -17.3235  -1.1160
 R6B  H1   H  HCR6   0   0.242  21.3806  -16.1584  -0.1875
 R6B  H21  H  HCR6   0   0.245  17.3447  -17.7408   1.0960
 R6B  H22  H  HCR6   0   0.248  17.4287  -19.4333   2.8449
 R6B  H23  H  HCR6   0   0.246  21.5965  -20.0386   2.0633
 R6B  H24  H  HCR6   0   0.246  21.5078  -18.3831   0.2999
 R6B  H25  H  H      0   0.230  18.5409  -21.0359   4.1437
 R6B  H26  H  H      0   0.222  21.5432  -21.4071   3.7364

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
 R6B  C12  C10  single    1.525  0.020  1.525
 R6B  C8   C9   single    1.511  0.020  1.511
 R6B  C8   C7   single    1.527  0.020  1.527
 R6B  C9   N1   single    1.449  0.020  1.449
 R6B  C10  N1   single    1.461  0.020  1.461
 R6B  C10  C11  single    1.528  0.020  1.528
 R6B  C13  C7   single    1.532  0.020  1.532
 R6B  N1   C5   single    1.381  0.020  1.381
 R6B  C7   C4   single    1.523  0.020  1.523
 R6B  C7   C14  single    1.534  0.020  1.534
 R6B  C5   C4   aromatic  1.418  0.020  1.418
 R6B  C5   C6   aromatic  1.408  0.020  1.408
 R6B  C4   C3   aromatic  1.387  0.020  1.387
 R6B  C6   C1   aromatic  1.381  0.020  1.381
 R6B  C3   C2   aromatic  1.394  0.020  1.394
 R6B  C1   C2   aromatic  1.392  0.020  1.392
 R6B  C2   C15  single    1.472  0.020  1.472
 R6B  C15  C16  aromatic  1.396  0.020  1.396
 R6B  C15  C20  aromatic  1.401  0.020  1.401
 R6B  C16  C17  aromatic  1.385  0.020  1.385
 R6B  C20  C19  aromatic  1.382  0.020  1.382
 R6B  C17  C18  aromatic  1.397  0.020  1.397
 R6B  C19  C18  aromatic  1.399  0.020  1.399
 R6B  C18  C21  single    1.463  0.020  1.463
 R6B  C21  C22  double    1.336  0.020  1.336
 R6B  C22  C23  single    1.514  0.020  1.514
 R6B  C23  O2   deloc     1.249  0.020  1.249
 R6B  C23  O1   deloc     1.248  0.020  1.248
 R6B  C14  H19  single    0.970  0.020  1.090
 R6B  C14  H20  single    0.970  0.020  1.090
 R6B  C14  H18  single    0.970  0.020  1.090
 R6B  C6   H3   single    0.930  0.020  1.080
 R6B  C11  H10  single    0.970  0.020  1.090
 R6B  C11  H11  single    0.970  0.020  1.090
 R6B  C11  H9   single    0.970  0.020  1.090
 R6B  C8   H5   single    0.970  0.020  1.090
 R6B  C8   H4   single    0.970  0.020  1.090
 R6B  C9   H6   single    0.970  0.020  1.090
 R6B  C9   H7   single    0.970  0.020  1.090
 R6B  C10  H8   single    0.970  0.020  1.090
 R6B  C12  H14  single    0.970  0.020  1.090
 R6B  C12  H12  single    0.970  0.020  1.090
 R6B  C12  H13  single    0.970  0.020  1.090
 R6B  C13  H15  single    0.970  0.020  1.090
 R6B  C13  H16  single    0.970  0.020  1.090
 R6B  C13  H17  single    0.970  0.020  1.090
 R6B  C3   H2   single    0.930  0.020  1.080
 R6B  C1   H1   single    0.930  0.020  1.080
 R6B  C16  H21  single    0.930  0.020  1.080
 R6B  C17  H22  single    0.930  0.020  1.080
 R6B  C19  H23  single    0.930  0.020  1.080
 R6B  C20  H24  single    0.930  0.020  1.080
 R6B  C21  H25  single    0.930  0.020  1.080
 R6B  C22  H26  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
 R6B  C3   C4   C7   118.93  3.000
 R6B  C3   C4   C5   119.09  3.000
 R6B  C7   C4   C5   121.97  3.000
 R6B  H18  C14  H20  107.98  3.000
 R6B  H18  C14  H19  107.83  3.000
 R6B  H20  C14  H19  107.44  3.000
 R6B  H18  C14  C7   110.38  3.000
 R6B  H20  C14  C7   112.02  3.000
 R6B  H19  C14  C7   111.02  3.000
 R6B  N1   C5   C6   121.34  3.000
 R6B  C6   C5   C4   117.05  3.000
 R6B  N1   C5   C4   121.60  3.000
 R6B  H3   C6   C1   117.01  3.000
 R6B  H3   C6   C5   120.81  3.000
 R6B  C1   C6   C5   122.17  3.000
 R6B  H9   C11  H11  107.63  3.000
 R6B  H9   C11  H10  108.03  3.000
 R6B  H11  C11  H10  107.76  3.000
 R6B  H9   C11  C10  110.99  3.000
 R6B  H11  C11  C10  110.48  3.000
 R6B  H10  C11  C10  111.79  3.000
 R6B  C13  C7   C8   107.76  3.000
 R6B  C13  C7   C14  108.80  3.000
 R6B  C8   C7   C14  110.11  3.000
 R6B  C14  C7   C4   109.33  3.000
 R6B  C13  C7   C4   111.84  3.000
 R6B  C8   C7   C4   108.98  3.000
 R6B  H4   C8   H5   106.78  3.000
 R6B  H4   C8   C9   108.53  3.000
 R6B  H5   C8   C9   109.62  3.000
 R6B  H4   C8   C7   109.74  3.000
 R6B  H5   C8   C7   109.75  3.000
 R6B  C9   C8   C7   112.26  3.000
 R6B  H7   C9   H6   106.50  3.000
 R6B  H7   C9   N1   111.66  3.000
 R6B  H6   C9   N1   109.02  3.000
 R6B  H7   C9   C8   110.77  3.000
 R6B  H6   C9   C8   108.51  3.000
 R6B  N1   C9   C8   110.25  3.000
 R6B  H8   C10  N1   107.00  3.000
 R6B  H8   C10  C12  105.12  3.000
 R6B  N1   C10  C12  112.48  3.000
 R6B  H8   C10  C11  108.64  3.000
 R6B  N1   C10  C11  112.40  3.000
 R6B  C12  C10  C11  110.80  3.000
 R6B  H13  C12  H12  108.59  3.000
 R6B  H13  C12  H14  107.02  3.000
 R6B  H12  C12  H14  107.76  3.000
 R6B  H13  C12  C10  113.02  3.000
 R6B  H12  C12  C10  111.58  3.000
 R6B  H14  C12  C10  108.64  3.000
 R6B  H17  C13  H16  107.84  3.000
 R6B  H17  C13  H15  108.06  3.000
 R6B  H16  C13  H15  107.07  3.000
 R6B  H17  C13  C7   111.24  3.000
 R6B  H16  C13  C7   109.69  3.000
 R6B  H15  C13  C7   112.75  3.000
 R6B  C10  N1   C9   117.01  3.000
 R6B  C10  N1   C5   119.83  3.000
 R6B  C9   N1   C5   117.46  3.000
 R6B  H2   C3   C2   118.16  3.000
 R6B  H2   C3   C4   117.96  3.000
 R6B  C2   C3   C4   123.88  3.000
 R6B  H1   C1   C2   120.46  3.000
 R6B  H1   C1   C6   118.14  3.000
 R6B  C2   C1   C6   121.35  3.000
 R6B  C15  C2   C1   121.78  3.000
 R6B  C15  C2   C3   121.76  3.000
 R6B  C1   C2   C3   116.45  3.000
 R6B  C20  C15  C16  117.26  3.000
 R6B  C20  C15  C2   121.21  3.000
 R6B  C16  C15  C2   121.52  3.000
 R6B  H21  C16  C17  118.84  3.000
 R6B  H21  C16  C15  120.01  3.000
 R6B  C17  C16  C15  121.13  3.000
 R6B  H22  C17  C18  119.24  3.000
 R6B  H22  C17  C16  119.13  3.000
 R6B  C18  C17  C16  121.62  3.000
 R6B  C21  C18  C19  123.61  3.000
 R6B  C21  C18  C17  119.17  3.000
 R6B  C19  C18  C17  117.22  3.000
 R6B  H23  C19  C20  118.61  3.000
 R6B  H23  C19  C18  120.17  3.000
 R6B  C20  C19  C18  121.21  3.000
 R6B  H24  C20  C19  118.70  3.000
 R6B  H24  C20  C15  119.75  3.000
 R6B  C19  C20  C15  121.54  3.000
 R6B  H25  C21  C22  117.58  3.000
 R6B  H25  C21  C18  115.07  3.000
 R6B  C22  C21  C18  127.35  3.000
 R6B  H26  C22  C23  116.16  3.000
 R6B  H26  C22  C21  120.41  3.000
 R6B  C23  C22  C21  123.43  3.000
 R6B  O2   C23  O1   127.04  3.000
 R6B  O1   C23  C22  117.79  3.000
 R6B  O2   C23  C22  115.17  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
 R6B  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 R6B  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 R6B  CONST_03  C15  C2   C3   C4    180.00   0.0  0
 R6B  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 R6B  CONST_05  C2   C1   C6   C5      0.00   0.0  0
 R6B  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 R6B  CONST_07  C3   C2   C1   C6      0.00   0.0  0
 R6B  CONST_08  C15  C2   C1   C6    180.00   0.0  0
 R6B  CONST_13  C17  C16  C15  C2    180.00   0.0  0
 R6B  CONST_14  C19  C20  C15  C2    180.00   0.0  0
 R6B  CONST_15  C18  C17  C16  C15     0.00   0.0  0
 R6B  CONST_16  C18  C19  C20  C15     0.00   0.0  0
 R6B  CONST_17  C19  C20  C15  C16     0.00   0.0  0
 R6B  CONST_18  C19  C18  C17  C16     0.00   0.0  0
 R6B  CONST_19  C20  C15  C16  C17     0.00   0.0  0
 R6B  CONST_20  C20  C19  C18  C17     0.00   0.0  0
 R6B  CONST_21  C21  C18  C17  C16   180.00   0.0  0
 R6B  CONST_22  C21  C18  C19  C20   180.00   0.0  0
 R6B  CONST_23  H3   C6   C5   C4    180.00   0.0  0
 R6B  CONST_24  H2   C3   C4   C5    180.00   0.0  0
 R6B  CONST_25  H1   C1   C6   C5    180.00   0.0  0
 R6B  CONST_26  H21  C16  C15  C2      0.00   0.0  0
 R6B  CONST_27  H24  C20  C15  C2      0.00   0.0  0
 R6B  CONST_28  H22  C17  C16  C15   180.00   0.0  0
 R6B  CONST_29  H23  C19  C20  C15   180.00   0.0  0
 R6B  Var_01    C9   C8   C7   C4    -45.19  30.0  1
 R6B  Var_02    C9   N1   C5   C4     16.06  30.0  1
 R6B  Var_03    C8   C9   N1   C5    -45.19  30.0  1
 R6B  Var_04    C8   C7   C4   C5     16.22  30.0  1
 R6B  Var_05    N1   C9   C8   C7     61.10  30.0  1
 R6B  Var_06    C12  C10  N1   C5    159.43  30.0  1
 R6B  Var_07    C22  C21  C18  C17  -177.28  30.0  2
 R6B  Var_08    H15  C13  C7   C4     65.88  30.0  3
 R6B  Var_09    H19  C14  C7   C4    -60.70  30.0  3
 R6B  Var_10    C23  C22  C21  C18  -179.81   0.0  2
 R6B  Var_11    H14  C12  C10  N1   -166.68  30.0  3
 R6B  Var_12    H10  C11  C10  N1     55.88  30.0  3
 R6B  Var_13    O2   C23  C22  C21   178.62  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
 R6B  plan-1  C2   0.020
 R6B  plan-1  C15  0.020
 R6B  plan-1  C16  0.020
 R6B  plan-1  C17  0.020
 R6B  plan-1  C18  0.020
 R6B  plan-1  C19  0.020
 R6B  plan-1  C20  0.020
 R6B  plan-1  C21  0.020
 R6B  plan-1  H21  0.020
 R6B  plan-1  H22  0.020
 R6B  plan-1  H23  0.020
 R6B  plan-1  H24  0.020
 R6B  plan-2  C4   0.020
 R6B  plan-2  C5   0.020
 R6B  plan-2  C6   0.020
 R6B  plan-2  C7   0.020
 R6B  plan-2  N1   0.020
 R6B  plan-2  C3   0.020
 R6B  plan-2  C1   0.020
 R6B  plan-2  C2   0.020
 R6B  plan-2  C15  0.020
 R6B  plan-2  H3   0.020
 R6B  plan-2  H2   0.020
 R6B  plan-2  H1   0.020
 R6B  plan-3  C22  0.020
 R6B  plan-3  C23  0.020
 R6B  plan-3  O1   0.020
 R6B  plan-3  O2   0.020
 R6B  plan-4  C18  0.020
 R6B  plan-4  C21  0.020
 R6B  plan-4  C22  0.020
 R6B  plan-4  C23  0.020
 R6B  plan-4  H25  0.020
 R6B  plan-4  H26  0.020

