# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 08:24:11 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 3-{[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncc(c(OC)n1)c2ccc3c(Nc4cccc(c4)C(O)=O)c(cnc3c2)C(N)=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
 38Q  38Q  '3-{[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino}benzoic acid'  ligand  51  33  .  2022-07-22  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_38Q
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
 38Q  O19  O  O      0  -0.591  -5.6733  -3.2296   1.4496
 38Q  C18  C  C      0   0.402  -5.2530  -3.4544   0.2987
 38Q  O20  O  OC    -1  -0.593  -5.4844  -4.4597  -0.3992
 38Q  C14  C  CR6    0  -0.093  -4.3586  -2.3858  -0.3225
 38Q  C15  C  CR16   0  -0.305  -3.8504  -2.5397  -1.6098
 38Q  C16  C  CR16   0  -0.238  -3.0398  -1.5583  -2.1624
 38Q  C17  C  CR16   0  -0.285  -2.7261  -0.4123  -1.4470
 38Q  C13  C  CR16   0  -0.365  -4.0258  -1.2455   0.3994
 38Q  C12  C  CR6    0   0.296  -3.2131  -0.2591  -0.1507
 38Q  N11  N  NH1    0  -0.773  -2.9496   0.8931   0.6149
 38Q  C10  C  CR6    0   0.420  -1.8921   1.7377   0.4446
 38Q  C9   C  CR6    0  -0.249  -2.0613   3.1247   0.4347
 38Q  C21  C  C      0   0.515  -3.4061   3.7426   0.5759
 38Q  N22  N  NH2    0  -0.805  -3.5702   4.9488   0.0147
 38Q  O33  O  O      0  -0.498  -4.3172   3.1805   1.1829
 38Q  C5   C  CR66   0   0.030  -0.5547   1.2382   0.3177
 38Q  C6   C  CR66   0   0.209   0.4901   2.1666   0.1080
 38Q  N7   N  N      0  -0.451   0.2950   3.5091   0.0907
 38Q  C8   C  CR16   0  -0.111  -0.9202   3.9385   0.2711
 38Q  C4   C  CR16   0  -0.271  -0.2147  -0.1264   0.4584
 38Q  C3   C  CR16   0  -0.283   1.0781  -0.5504   0.3301
 38Q  C2   C  CR6    0   0.090   2.1188   0.3653   0.0481
 38Q  C1   C  CR16   0  -0.359   1.8129   1.7012  -0.0459
 38Q  C23  C  CR6    0  -0.159   3.4997  -0.0931  -0.1674
 38Q  C24  C  CR16   0  -0.025   4.2295   0.2929  -1.2713
 38Q  N25  N  N      0  -0.479   5.4856  -0.0866  -1.5070
 38Q  C26  C  CR6    0   0.598   6.0191  -0.8786  -0.6017
 38Q  O31  O  O2     0  -0.445   7.2597  -1.3111  -0.7518
 38Q  C32  C  CH3    0  -0.416   7.9826  -0.9038  -1.9083
 38Q  N27  N  N      0  -0.489   5.4340  -1.3213   0.5056
 38Q  C28  C  CR6    0   0.547   4.1988  -0.9352   0.7246
 38Q  O29  O  O2     0  -0.448   3.5788  -1.3192   1.8228
 38Q  C30  C  CH3    0  -0.422   4.2720  -2.1625   2.7412
 38Q  H2   H  HCR6   0   0.243  -4.0973  -3.4249  -2.1797
 38Q  H3   H  HCR6   0   0.253  -2.6560  -1.6765  -3.1678
 38Q  H4   H  HCR6   0   0.266  -2.1139   0.3563  -1.9014
 38Q  H5   H  HCR6   0   0.253  -4.4009  -1.1229   1.4079
 38Q  H6   H  HNH1   0   0.413  -3.7711   1.3550   0.9899
 38Q  H7   H  HNH2   0   0.415  -2.9084   5.3382  -0.6338
 38Q  H8   H  HNH2   0   0.409  -4.4731   5.3931   0.0604
 38Q  H9   H  HCR6   0   0.265  -1.0358   5.0179   0.2966
 38Q  H10  H  HCR6   0   0.279  -0.9746  -0.8600   0.6823
 38Q  H11  H  HCR6   0   0.259   1.2979  -1.6041   0.4330
 38Q  H12  H  HCR6   0   0.260   2.5891   2.4391  -0.2075
 38Q  H13  H  HCR6   0   0.277   3.7734   0.9348  -2.0176
 38Q  H14  H  HCH3   0   0.251   8.9602  -1.3708  -1.8241
 38Q  H15  H  HCH3   0   0.236   7.4972  -1.2409  -2.8241
 38Q  H16  H  HCH3   0   0.236   8.1006   0.1790  -1.9478
 38Q  H17  H  HCH3   0   0.255   3.5847  -2.3231   3.5665
 38Q  H18  H  HCH3   0   0.240   4.5269  -3.1195   2.2870
 38Q  H19  H  HCH3   0   0.240   5.1812  -1.6883   3.1090

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
 38Q  C32  O31  single    1.423  0.020  1.423
 38Q  O31  C26  single    1.322  0.020  1.322
 38Q  C26  N27  aromatic  1.328  0.020  1.328
 38Q  C26  N25  aromatic  1.316  0.020  1.316
 38Q  N27  C28  aromatic  1.313  0.020  1.313
 38Q  N25  C24  aromatic  1.333  0.020  1.333
 38Q  C30  O29  single    1.427  0.020  1.427
 38Q  C28  O29  single    1.318  0.020  1.318
 38Q  C28  C23  aromatic  1.412  0.020  1.412
 38Q  C24  C23  aromatic  1.379  0.020  1.379
 38Q  C23  C2   single    1.471  0.020  1.471
 38Q  C2   C3   aromatic  1.415  0.020  1.415
 38Q  C2   C1   aromatic  1.374  0.020  1.374
 38Q  C3   C4   aromatic  1.367  0.020  1.367
 38Q  C1   C6   aromatic  1.411  0.020  1.411
 38Q  C15  C16  aromatic  1.388  0.020  1.388
 38Q  C15  C14  aromatic  1.393  0.020  1.393
 38Q  O19  C18  deloc     1.246  0.020  1.246
 38Q  C16  C17  aromatic  1.387  0.020  1.387
 38Q  C4   C5   aromatic  1.413  0.020  1.413
 38Q  C18  C14  single    1.526  0.020  1.526
 38Q  C18  O20  deloc     1.246  0.020  1.246
 38Q  C14  C13  aromatic  1.390  0.020  1.390
 38Q  C17  C12  aromatic  1.393  0.020  1.393
 38Q  C6   C5   aromatic  1.413  0.020  1.413
 38Q  C6   N7   aromatic  1.357  0.020  1.357
 38Q  C5   C10  aromatic  1.433  0.020  1.433
 38Q  C13  C12  aromatic  1.391  0.020  1.391
 38Q  C12  N11  single    1.408  0.020  1.408
 38Q  N7   C8   aromatic  1.301  0.020  1.301
 38Q  N11  C10  single    1.364  0.020  1.364
 38Q  C10  C9   aromatic  1.397  0.020  1.397
 38Q  C8   C9   aromatic  1.411  0.020  1.411
 38Q  C9   C21  single    1.487  0.020  1.487
 38Q  C21  O33  double    1.231  0.020  1.231
 38Q  C21  N22  single    1.340  0.020  1.340
 38Q  C15  H2   single    0.930  0.020  1.080
 38Q  C16  H3   single    0.930  0.020  1.080
 38Q  C17  H4   single    0.930  0.020  1.080
 38Q  C13  H5   single    0.930  0.020  1.080
 38Q  N11  H6   single    0.890  0.020  1.040
 38Q  N22  H7   single    0.860  0.020  1.020
 38Q  N22  H8   single    0.860  0.020  1.020
 38Q  C8   H9   single    0.930  0.020  1.080
 38Q  C4   H10  single    0.930  0.020  1.080
 38Q  C3   H11  single    0.930  0.020  1.080
 38Q  C1   H12  single    0.930  0.020  1.080
 38Q  C24  H13  single    0.930  0.020  1.080
 38Q  C32  H14  single    0.970  0.020  1.090
 38Q  C32  H15  single    0.970  0.020  1.090
 38Q  C32  H16  single    0.970  0.020  1.090
 38Q  C30  H17  single    0.970  0.020  1.090
 38Q  C30  H18  single    0.970  0.020  1.090
 38Q  C30  H19  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
 38Q  C14  C18  O20  116.49  3.000
 38Q  O20  C18  O19  126.92  3.000
 38Q  C14  C18  O19  116.59  3.000
 38Q  C13  C14  C15  118.91  3.000
 38Q  C13  C14  C18  120.23  3.000
 38Q  C15  C14  C18  120.86  3.000
 38Q  H2   C15  C16  120.16  3.000
 38Q  H2   C15  C14  119.62  3.000
 38Q  C16  C15  C14  120.21  3.000
 38Q  H3   C16  C17  119.28  3.000
 38Q  H3   C16  C15  119.98  3.000
 38Q  C17  C16  C15  120.74  3.000
 38Q  H4   C17  C12  120.67  3.000
 38Q  H4   C17  C16  119.87  3.000
 38Q  C12  C17  C16  119.46  3.000
 38Q  H5   C13  C12  119.36  3.000
 38Q  H5   C13  C14  119.58  3.000
 38Q  C12  C13  C14  121.07  3.000
 38Q  N11  C12  C13  118.32  3.000
 38Q  N11  C12  C17  122.04  3.000
 38Q  C13  C12  C17  119.61  3.000
 38Q  H6   N11  C10  113.08  3.000
 38Q  H6   N11  C12  114.96  3.000
 38Q  C10  N11  C12  125.72  3.000
 38Q  C5   C10  C9   117.28  3.000
 38Q  C9   C10  N11  121.44  3.000
 38Q  C5   C10  N11  121.24  3.000
 38Q  C8   C9   C21  120.18  3.000
 38Q  C21  C9   C10  121.43  3.000
 38Q  C8   C9   C10  118.39  3.000
 38Q  O33  C21  N22  121.79  3.000
 38Q  N22  C21  C9   116.43  3.000
 38Q  O33  C21  C9   121.78  3.000
 38Q  H8   N22  H7   116.65  3.000
 38Q  H8   N22  C21  119.18  3.000
 38Q  H7   N22  C21  122.56  3.000
 38Q  C4   C5   C6   118.11  3.000
 38Q  C6   C5   C10  118.30  3.000
 38Q  C4   C5   C10  123.51  3.000
 38Q  C1   C6   N7   117.39  3.000
 38Q  N7   C6   C5   123.06  3.000
 38Q  C1   C6   C5   119.51  3.000
 38Q  C8   N7   C6   117.33  3.000
 38Q  H9   C8   N7   115.51  3.000
 38Q  H9   C8   C9   118.98  3.000
 38Q  N7   C8   C9   125.51  3.000
 38Q  H10  C4   C3   118.32  3.000
 38Q  H10  C4   C5   120.49  3.000
 38Q  C3   C4   C5   121.18  3.000
 38Q  H11  C3   C2   120.01  3.000
 38Q  H11  C3   C4   119.06  3.000
 38Q  C2   C3   C4   120.92  3.000
 38Q  C23  C2   C1   120.14  3.000
 38Q  C1   C2   C3   118.64  3.000
 38Q  C23  C2   C3   121.21  3.000
 38Q  H12  C1   C2   120.88  3.000
 38Q  H12  C1   C6   117.61  3.000
 38Q  C2   C1   C6   121.48  3.000
 38Q  C28  C23  C24  114.26  3.000
 38Q  C24  C23  C2   121.81  3.000
 38Q  C28  C23  C2   123.92  3.000
 38Q  H13  C24  N25  116.30  3.000
 38Q  H13  C24  C23  119.60  3.000
 38Q  N25  C24  C23  124.10  3.000
 38Q  C26  N25  C24  115.58  3.000
 38Q  N27  C26  O31  113.51  3.000
 38Q  N27  C26  N25  126.55  3.000
 38Q  O31  C26  N25  119.94  3.000
 38Q  C32  O31  C26  118.37  3.000
 38Q  H16  C32  H15  108.96  3.000
 38Q  H16  C32  H14  109.42  3.000
 38Q  H15  C32  H14  109.44  3.000
 38Q  H16  C32  O31  111.63  3.000
 38Q  H15  C32  O31  111.59  3.000
 38Q  H14  C32  O31  105.73  3.000
 38Q  C28  N27  C26  117.10  3.000
 38Q  O29  C28  N27  119.73  3.000
 38Q  O29  C28  C23  117.85  3.000
 38Q  N27  C28  C23  122.41  3.000
 38Q  C30  O29  C28  118.69  3.000
 38Q  H19  C30  H18  109.13  3.000
 38Q  H19  C30  H17  109.63  3.000
 38Q  H18  C30  H17  109.57  3.000
 38Q  H19  C30  O29  111.44  3.000
 38Q  H18  C30  O29  111.38  3.000
 38Q  H17  C30  O29  105.62  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
 38Q  CONST_01  C17  C16  C15  C14     0.00   0.0  0
 38Q  CONST_02  C17  C12  C13  C14     0.00   0.0  0
 38Q  CONST_03  C12  C17  C16  C15     0.00   0.0  0
 38Q  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 38Q  CONST_05  C13  C14  C15  C16     0.00   0.0  0
 38Q  CONST_06  C13  C12  C17  C16     0.00   0.0  0
 38Q  CONST_07  C3   C4   C5   C10   180.00   0.0  0
 38Q  CONST_08  C1   C6   C5   C10   180.00   0.0  0
 38Q  CONST_09  N7   C6   C5   C10     0.00   0.0  0
 38Q  CONST_10  N7   C8   C9   C10     0.00   0.0  0
 38Q  CONST_11  C4   C5   C10  C9    180.00   0.0  0
 38Q  CONST_12  C6   C5   C10  C9      0.00   0.0  0
 38Q  CONST_13  C6   N7   C8   C9      0.00   0.0  0
 38Q  CONST_14  C2   C3   C4   C5      0.00   0.0  0
 38Q  CONST_15  C2   C1   C6   C5      0.00   0.0  0
 38Q  CONST_16  C8   N7   C6   C5      0.00   0.0  0
 38Q  CONST_17  C8   C9   C10  C5      0.00   0.0  0
 38Q  CONST_18  C23  C2   C1   C6    180.00   0.0  0
 38Q  CONST_19  C3   C2   C1   C6      0.00   0.0  0
 38Q  CONST_20  C3   C4   C5   C6      0.00   0.0  0
 38Q  CONST_21  C2   C1   C6   N7    180.00   0.0  0
 38Q  CONST_22  C4   C5   C6   N7    180.00   0.0  0
 38Q  CONST_23  C1   C6   N7   C8    180.00   0.0  0
 38Q  CONST_24  C23  C2   C3   C4    180.00   0.0  0
 38Q  CONST_25  C1   C2   C3   C4      0.00   0.0  0
 38Q  CONST_26  C1   C6   C5   C4      0.00   0.0  0
 38Q  CONST_29  N27  C28  C23  C2    180.00   0.0  0
 38Q  CONST_30  N25  C24  C23  C2    180.00   0.0  0
 38Q  CONST_33  C26  N27  C28  C23     0.00   0.0  0
 38Q  CONST_34  C26  N25  C24  C23     0.00   0.0  0
 38Q  CONST_35  N27  C26  N25  C24     0.00   0.0  0
 38Q  CONST_36  N27  C28  C23  C24     0.00   0.0  0
 38Q  CONST_37  C28  N27  C26  N25     0.00   0.0  0
 38Q  CONST_38  C28  C23  C24  N25     0.00   0.0  0
 38Q  CONST_39  C16  C15  C14  C18   180.00   0.0  0
 38Q  CONST_40  C12  C13  C14  C18   180.00   0.0  0
 38Q  CONST_41  N11  C12  C13  C14   180.00   0.0  0
 38Q  CONST_42  N11  C12  C17  C16   180.00   0.0  0
 38Q  CONST_43  C4   C5   C10  N11     0.00   0.0  0
 38Q  CONST_44  C6   C5   C10  N11   180.00   0.0  0
 38Q  CONST_45  C8   C9   C10  N11   180.00   0.0  0
 38Q  CONST_46  C5   C10  C9   C21   180.00   0.0  0
 38Q  CONST_47  N7   C8   C9   C21   180.00   0.0  0
 38Q  CONST_48  O29  C28  C23  C2      0.00   0.0  0
 38Q  CONST_49  O31  C26  N25  C24   180.00   0.0  0
 38Q  CONST_50  O29  C28  C23  C24   180.00   0.0  0
 38Q  CONST_51  O29  C28  N27  C26   180.00   0.0  0
 38Q  CONST_52  C28  N27  C26  O31   180.00   0.0  0
 38Q  CONST_53  H3   C16  C15  C14   180.00   0.0  0
 38Q  CONST_54  H4   C17  C16  C15   180.00   0.0  0
 38Q  CONST_55  H5   C13  C14  C15   180.00   0.0  0
 38Q  CONST_56  H2   C15  C16  C17   180.00   0.0  0
 38Q  CONST_57  H10  C4   C5   C10     0.00   0.0  0
 38Q  CONST_58  H9   C8   C9   C10   180.00   0.0  0
 38Q  CONST_59  H11  C3   C4   C5    180.00   0.0  0
 38Q  CONST_60  H12  C1   C6   C5    180.00   0.0  0
 38Q  CONST_61  H13  C24  C23  C2      0.00   0.0  0
 38Q  CONST_62  H7   N22  C21  C9      0.00   0.0  0
 38Q  CONST_63  H8   N22  C21  C9    180.00   0.0  0
 38Q  Var_01    C10  N11  C12  C17   -24.01  30.0  2
 38Q  Var_02    C5   C10  N11  C12   -48.33  30.0  2
 38Q  Var_03    C15  C14  C18  O19  -179.36  30.0  2
 38Q  Var_04    O33  C21  C9   C10    27.76  30.0  2
 38Q  Var_05    N27  C26  O31  C32   179.72  30.0  2
 38Q  Var_06    H14  C32  O31  C26  -179.94  30.0  3
 38Q  Var_07    H17  C30  O29  C28   178.56  30.0  3

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
 38Q  plan-1  C18  0.020
 38Q  plan-1  C14  0.020
 38Q  plan-1  C15  0.020
 38Q  plan-1  C16  0.020
 38Q  plan-1  C17  0.020
 38Q  plan-1  C13  0.020
 38Q  plan-1  C12  0.020
 38Q  plan-1  N11  0.020
 38Q  plan-1  H2   0.020
 38Q  plan-1  H3   0.020
 38Q  plan-1  H4   0.020
 38Q  plan-1  H5   0.020
 38Q  plan-2  C2   0.020
 38Q  plan-2  C23  0.020
 38Q  plan-2  C24  0.020
 38Q  plan-2  N25  0.020
 38Q  plan-2  C26  0.020
 38Q  plan-2  O31  0.020
 38Q  plan-2  N27  0.020
 38Q  plan-2  C28  0.020
 38Q  plan-2  O29  0.020
 38Q  plan-2  H13  0.020
 38Q  plan-3  N11  0.020
 38Q  plan-3  C10  0.020
 38Q  plan-3  C9   0.020
 38Q  plan-3  C21  0.020
 38Q  plan-3  C5   0.020
 38Q  plan-3  C6   0.020
 38Q  plan-3  N7   0.020
 38Q  plan-3  C8   0.020
 38Q  plan-3  C4   0.020
 38Q  plan-3  C3   0.020
 38Q  plan-3  C2   0.020
 38Q  plan-3  C1   0.020
 38Q  plan-3  C23  0.020
 38Q  plan-3  H9   0.020
 38Q  plan-3  H10  0.020
 38Q  plan-3  H11  0.020
 38Q  plan-3  H12  0.020
 38Q  plan-4  C9   0.020
 38Q  plan-4  C21  0.020
 38Q  plan-4  N22  0.020
 38Q  plan-4  O33  0.020
 38Q  plan-4  H7   0.020
 38Q  plan-4  H8   0.020
 38Q  plan-5  O19  0.020
 38Q  plan-5  C18  0.020
 38Q  plan-5  O20  0.020
 38Q  plan-5  C14  0.020

