# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 10:10:27 2022
#   Inital geometry file: a 65 line input string
#   Ligand name: 6-methoxyquinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2ncc(cc2c1)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
 UMH  UMH  '6-methoxyquinoline-3-carboxylic acid'  ligand  23  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UMH
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
 UMH  C10  C  CR66   0   0.182  -3.0965  -0.5112  12.5797
 UMH  C13  C  C      0   0.403  -1.3344  -2.3001   9.1183
 UMH  C01  C  CH3    0  -0.437  -1.3464   2.3234  16.3560
 UMH  C03  C  CR6    0   0.398  -1.5666   1.0312  14.3698
 UMH  C04  C  CR16   0  -0.430  -0.9686   0.4847  13.2568
 UMH  C05  C  CR66   0   0.119  -1.7162  -0.2907  12.3515
 UMH  C06  C  CR16   0  -0.237  -1.1463  -0.8817  11.2006
 UMH  C07  C  CR6    0  -0.186  -1.9179  -1.6368  10.3614
 UMH  C08  C  CR16   0  -0.113  -3.2887  -1.7847  10.6936
 UMH  C11  C  CR16   0  -0.278  -3.6853   0.0646  13.7231
 UMH  C12  C  CR16   0  -0.377  -2.9467   0.8161  14.5988
 UMH  N09  N  N      0  -0.426  -3.8600  -1.2543  11.7411
 UMH  O02  O  O2     0  -0.469  -0.7825   1.7531  15.1926
 UMH  O14  O  OC    -1  -0.582  -0.1251  -2.1003   8.9041
 UMH  O15  O  O      0  -0.583  -2.1239  -2.9806   8.4373
 UMH  H1   H  HCH3   0   0.259  -0.5367   2.8367  16.8688
 UMH  H2   H  HCH3   0   0.229  -2.1278   3.0512  16.1217
 UMH  H3   H  HCH3   0   0.228  -1.7592   1.5657  17.0271
 UMH  H4   H  HCR6   0   0.260   0.0875   0.6475  13.0749
 UMH  H5   H  HCR6   0   0.251  -0.0936  -0.7347  10.9910
 UMH  H6   H  HCR6   0   0.247  -3.9234  -2.3760  10.0427
 UMH  H7   H  HCR6   0   0.260  -4.7403  -0.0988  13.9036
 UMH  H8   H  HCR6   0   0.283  -3.4373   1.2382  15.4654

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
 UMH  O15  C13  deloc     1.245  0.020  1.245
 UMH  C13  O14  deloc     1.244  0.020  1.244
 UMH  C13  C07  single    1.525  0.020  1.525
 UMH  C07  C08  aromatic  1.418  0.020  1.418
 UMH  C07  C06  aromatic  1.367  0.020  1.367
 UMH  C08  N09  aromatic  1.306  0.020  1.306
 UMH  C06  C05  aromatic  1.414  0.020  1.414
 UMH  N09  C10  aromatic  1.356  0.020  1.356
 UMH  C05  C10  aromatic  1.416  0.020  1.416
 UMH  C05  C04  aromatic  1.407  0.020  1.407
 UMH  C10  C11  aromatic  1.409  0.020  1.409
 UMH  C04  C03  aromatic  1.377  0.020  1.377
 UMH  C11  C12  aromatic  1.370  0.020  1.370
 UMH  C03  C12  aromatic  1.415  0.020  1.415
 UMH  C03  O02  single    1.346  0.020  1.346
 UMH  O02  C01  single    1.413  0.020  1.413
 UMH  C01  H1   single    0.970  0.020  1.090
 UMH  C01  H2   single    0.970  0.020  1.090
 UMH  C01  H3   single    0.970  0.020  1.090
 UMH  C04  H4   single    0.930  0.020  1.080
 UMH  C06  H5   single    0.930  0.020  1.080
 UMH  C08  H6   single    0.930  0.020  1.080
 UMH  C11  H7   single    0.930  0.020  1.080
 UMH  C12  H8   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
 UMH  N09  C10  C11  119.37  3.000
 UMH  C11  C10  C05  118.32  3.000
 UMH  N09  C10  C05  122.31  3.000
 UMH  O15  C13  O14  127.58  3.000
 UMH  O14  C13  C07  116.25  3.000
 UMH  O15  C13  C07  116.17  3.000
 UMH  H3   C01  H2   108.85  3.000
 UMH  H3   C01  H1   108.60  3.000
 UMH  H2   C01  H1   108.60  3.000
 UMH  H3   C01  O02  112.11  3.000
 UMH  H2   C01  O02  112.18  3.000
 UMH  H1   C01  O02  106.36  3.000
 UMH  O02  C03  C12  123.40  3.000
 UMH  O02  C03  C04  117.00  3.000
 UMH  C12  C03  C04  119.60  3.000
 UMH  H4   C04  C05  119.50  3.000
 UMH  H4   C04  C03  119.95  3.000
 UMH  C05  C04  C03  120.54  3.000
 UMH  C06  C05  C04  122.68  3.000
 UMH  C04  C05  C10  120.00  3.000
 UMH  C06  C05  C10  117.32  3.000
 UMH  H5   C06  C07  120.30  3.000
 UMH  H5   C06  C05  119.50  3.000
 UMH  C07  C06  C05  120.20  3.000
 UMH  C08  C07  C06  117.34  3.000
 UMH  C06  C07  C13  121.64  3.000
 UMH  C08  C07  C13  121.02  3.000
 UMH  H6   C08  N09  116.54  3.000
 UMH  H6   C08  C07  118.81  3.000
 UMH  N09  C08  C07  124.64  3.000
 UMH  H7   C11  C12  120.10  3.000
 UMH  H7   C11  C10  118.73  3.000
 UMH  C12  C11  C10  121.16  3.000
 UMH  H8   C12  C11  118.79  3.000
 UMH  H8   C12  C03  120.84  3.000
 UMH  C11  C12  C03  120.38  3.000
 UMH  C08  N09  C10  118.19  3.000
 UMH  C03  O02  C01  119.15  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
 UMH  CONST_01  C07  C08  N09  C10     0.00   0.0  0
 UMH  CONST_02  C07  C06  C05  C10     0.00   0.0  0
 UMH  CONST_03  C03  C04  C05  C10     0.00   0.0  0
 UMH  CONST_04  C03  C12  C11  C10     0.00   0.0  0
 UMH  CONST_05  C06  C05  C04  C03   180.00   0.0  0
 UMH  CONST_06  C07  C06  C05  C04   180.00   0.0  0
 UMH  CONST_07  N09  C10  C05  C04   180.00   0.0  0
 UMH  CONST_08  C11  C10  C05  C04     0.00   0.0  0
 UMH  CONST_09  C11  C12  C03  C04     0.00   0.0  0
 UMH  CONST_10  C08  C07  C06  C05     0.00   0.0  0
 UMH  CONST_11  C08  N09  C10  C05     0.00   0.0  0
 UMH  CONST_12  C12  C11  C10  C05     0.00   0.0  0
 UMH  CONST_13  C12  C03  C04  C05     0.00   0.0  0
 UMH  CONST_14  N09  C08  C07  C06     0.00   0.0  0
 UMH  CONST_15  N09  C10  C05  C06     0.00   0.0  0
 UMH  CONST_16  C11  C10  C05  C06   180.00   0.0  0
 UMH  CONST_17  C11  C10  N09  C08   180.00   0.0  0
 UMH  CONST_18  N09  C10  C11  C12   180.00   0.0  0
 UMH  CONST_19  N09  C08  C07  C13   180.00   0.0  0
 UMH  CONST_20  C05  C06  C07  C13   180.00   0.0  0
 UMH  CONST_21  O02  C03  C04  C05   180.00   0.0  0
 UMH  CONST_22  O02  C03  C12  C11   180.00   0.0  0
 UMH  CONST_23  H6   C08  N09  C10   180.00   0.0  0
 UMH  CONST_24  H5   C06  C05  C10   180.00   0.0  0
 UMH  CONST_25  H4   C04  C05  C10   180.00   0.0  0
 UMH  CONST_26  H8   C12  C11  C10   180.00   0.0  0
 UMH  CONST_27  H7   C11  C12  C03   180.00   0.0  0
 UMH  Var_01    C04  C03  O02  C01  -179.36  30.0  2
 UMH  Var_02    O15  C13  C07  C06   178.97  30.0  3
 UMH  Var_03    H1   C01  O02  C03   178.95  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
 UMH  plan-1  C10  0.020
 UMH  plan-1  C13  0.020
 UMH  plan-1  C03  0.020
 UMH  plan-1  C04  0.020
 UMH  plan-1  C05  0.020
 UMH  plan-1  C06  0.020
 UMH  plan-1  C07  0.020
 UMH  plan-1  C08  0.020
 UMH  plan-1  C11  0.020
 UMH  plan-1  C12  0.020
 UMH  plan-1  N09  0.020
 UMH  plan-1  O02  0.020
 UMH  plan-1  H4   0.020
 UMH  plan-1  H5   0.020
 UMH  plan-1  H6   0.020
 UMH  plan-1  H7   0.020
 UMH  plan-1  H8   0.020
 UMH  plan-2  C13  0.020
 UMH  plan-2  C07  0.020
 UMH  plan-2  O14  0.020
 UMH  plan-2  O15  0.020

