# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 10:53:16 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 8-methylquinolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2c(N)ccnc12
#
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
 07K  07K  '8-methylquinolin-4-amine '  ligand  22  12  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_07K
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
 07K  C10  C  CR16  0  -0.245   1.4006  -2.1069  -0.0565
 07K  C01  C  CR66  0   0.035  -0.4553  -0.5673   0.0086
 07K  C02  C  CR66  0   0.135   0.4481   0.5270   0.0063
 07K  N03  N  N     0  -0.454   0.0464   1.8186   0.0434
 07K  C04  C  CR16  0  -0.087  -1.2452   2.0436   0.0833
 07K  C05  C  CR16  0  -0.421  -2.2307   1.0570   0.0842
 07K  C06  C  CR6   0   0.395  -1.8590  -0.2781   0.0449
 07K  N07  N  NH2   0  -0.852  -2.7823  -1.2664   0.0831
 07K  C08  C  CR6   0   0.062   1.8507   0.2765  -0.0343
 07K  C09  C  CR16  0  -0.313   2.2955  -1.0215  -0.0660
 07K  C11  C  CR16  0  -0.330   0.0514  -1.8852  -0.0182
 07K  C12  C  CH3   0  -0.714   2.8084   1.4276  -0.0393
 07K  H1   H  HCR6  0   0.257   1.7841  -3.1185  -0.0768
 07K  H2   H  HCR6  0   0.252  -1.5541   3.0843   0.1127
 07K  H3   H  HCR6  0   0.265  -3.2759   1.3379   0.1131
 07K  H4   H  HNH2  0   0.400  -2.5447  -2.1932  -0.2221
 07K  H5   H  HNH2  0   0.398  -3.7453  -1.0184  -0.0692
 07K  H6   H  HCR6  0   0.250   3.3611  -1.2162  -0.0967
 07K  H7   H  HCR6  0   0.248  -0.6153  -2.7377  -0.0027
 07K  H8   H  HCH3  0   0.241   2.6831   2.0570   0.8425
 07K  H9   H  HCH3  0   0.237   3.8380   1.0733  -0.0592
 07K  H10  H  HCH3  0   0.241   2.6559   2.0724  -0.9058

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
 07K  C10  C11  aromatic  1.368  0.020  1.368
 07K  C10  C09  aromatic  1.407  0.020  1.407
 07K  C11  C01  aromatic  1.412  0.020  1.412
 07K  N07  C06  single    1.353  0.020  1.353
 07K  C09  C08  aromatic  1.372  0.020  1.372
 07K  C01  C06  aromatic  1.434  0.020  1.434
 07K  C01  C02  aromatic  1.419  0.020  1.419
 07K  C06  C05  aromatic  1.386  0.020  1.386
 07K  C08  C02  aromatic  1.425  0.020  1.425
 07K  C08  C12  single    1.497  0.020  1.497
 07K  C02  N03  aromatic  1.353  0.020  1.353
 07K  C05  C04  aromatic  1.394  0.020  1.394
 07K  N03  C04  aromatic  1.312  0.020  1.312
 07K  C10  H1   single    0.930  0.020  1.080
 07K  C04  H2   single    0.930  0.020  1.080
 07K  C05  H3   single    0.930  0.020  1.080
 07K  N07  H4   single    0.890  0.020  1.040
 07K  N07  H5   single    0.890  0.020  1.040
 07K  C09  H6   single    0.930  0.020  1.080
 07K  C11  H7   single    0.930  0.020  1.080
 07K  C12  H8   single    0.970  0.020  1.090
 07K  C12  H9   single    0.970  0.020  1.090
 07K  C12  H10  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
 07K  H1   C10  C11  120.11  3.000
 07K  H1   C10  C09  119.72  3.000
 07K  C11  C10  C09  120.18  3.000
 07K  C11  C01  C06  122.69  3.000
 07K  C06  C01  C02  117.90  3.000
 07K  C11  C01  C02  119.42  3.000
 07K  C08  C02  N03  117.43  3.000
 07K  N03  C02  C01  123.16  3.000
 07K  C08  C02  C01  119.41  3.000
 07K  C04  N03  C02  117.18  3.000
 07K  H2   C04  C05  118.49  3.000
 07K  H2   C04  N03  116.44  3.000
 07K  C05  C04  N03  125.07  3.000
 07K  H3   C05  C06  120.62  3.000
 07K  H3   C05  C04  119.91  3.000
 07K  C06  C05  C04  119.47  3.000
 07K  N07  C06  C05  121.31  3.000
 07K  C05  C06  C01  117.22  3.000
 07K  N07  C06  C01  121.43  3.000
 07K  H5   N07  H4   114.07  3.000
 07K  H5   N07  C06  117.97  3.000
 07K  H4   N07  C06  120.27  3.000
 07K  C12  C08  C09  121.31  3.000
 07K  C12  C08  C02  119.63  3.000
 07K  C09  C08  C02  119.06  3.000
 07K  H6   C09  C08  119.29  3.000
 07K  H6   C09  C10  119.15  3.000
 07K  C08  C09  C10  121.56  3.000
 07K  H7   C11  C01  120.91  3.000
 07K  H7   C11  C10  118.71  3.000
 07K  C01  C11  C10  120.37  3.000
 07K  H10  C12  H9   108.06  3.000
 07K  H10  C12  H8   106.56  3.000
 07K  H9   C12  H8   108.13  3.000
 07K  H10  C12  C08  111.57  3.000
 07K  H9   C12  C08  110.77  3.000
 07K  H8   C12  C08  111.56  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
 07K  CONST_01  C06  C01  C11  C10  180.00   0.0  0
 07K  CONST_02  C02  C01  C11  C10    0.00   0.0  0
 07K  CONST_03  C02  C08  C09  C10    0.00   0.0  0
 07K  CONST_04  C09  C10  C11  C01    0.00   0.0  0
 07K  CONST_05  C04  C05  C06  C01    0.00   0.0  0
 07K  CONST_06  C09  C08  C02  C01    0.00   0.0  0
 07K  CONST_07  C04  N03  C02  C01    0.00   0.0  0
 07K  CONST_08  C05  C06  C01  C02    0.00   0.0  0
 07K  CONST_09  C05  C04  N03  C02    0.00   0.0  0
 07K  CONST_10  C11  C01  C02  N03  180.00   0.0  0
 07K  CONST_11  C06  C01  C02  N03    0.00   0.0  0
 07K  CONST_12  C09  C08  C02  N03  180.00   0.0  0
 07K  CONST_13  C06  C05  C04  N03    0.00   0.0  0
 07K  CONST_14  C08  C02  N03  C04  180.00   0.0  0
 07K  CONST_15  C11  C01  C06  C05  180.00   0.0  0
 07K  CONST_16  C08  C02  C01  C06  180.00   0.0  0
 07K  CONST_17  C11  C10  C09  C08    0.00   0.0  0
 07K  CONST_18  C11  C01  C02  C08    0.00   0.0  0
 07K  CONST_19  C12  C08  C09  C10  180.00   0.0  0
 07K  CONST_20  C12  C08  C02  C01  180.00   0.0  0
 07K  CONST_21  N07  C06  C01  C02  180.00   0.0  0
 07K  CONST_22  C12  C08  C02  N03    0.00   0.0  0
 07K  CONST_23  N07  C06  C05  C04  180.00   0.0  0
 07K  CONST_24  C11  C01  C06  N07    0.00   0.0  0
 07K  CONST_25  H1   C10  C11  C01  180.00   0.0  0
 07K  CONST_26  H3   C05  C06  C01  180.00   0.0  0
 07K  CONST_27  H7   C11  C01  C02  180.00   0.0  0
 07K  CONST_28  H6   C09  C08  C02  180.00   0.0  0
 07K  CONST_29  H2   C04  N03  C02  180.00   0.0  0
 07K  CONST_31  H5   N07  C06  C01  180.00   0.0  0
 07K  Var_01    H8   C12  C08  C02   58.77  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
 07K  plan-1  C10  0.020
 07K  plan-1  C01  0.020
 07K  plan-1  C02  0.020
 07K  plan-1  N03  0.020
 07K  plan-1  C04  0.020
 07K  plan-1  C05  0.020
 07K  plan-1  C06  0.020
 07K  plan-1  N07  0.020
 07K  plan-1  C08  0.020
 07K  plan-1  C09  0.020
 07K  plan-1  C11  0.020
 07K  plan-1  C12  0.020
 07K  plan-1  H1   0.020
 07K  plan-1  H2   0.020
 07K  plan-1  H3   0.020
 07K  plan-1  H6   0.020
 07K  plan-1  H7   0.020
 07K  plan-2  C06  0.020
 07K  plan-2  N07  0.020
 07K  plan-2  H4   0.020
 07K  plan-2  H5   0.020

