# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 20:49:31 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cc(Cn2ccnc2)c3cccc(O)c3n1
#
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
 96X  96X  N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide  ligand  35  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_96X
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
 96X  C1   C  CR16  0  -0.385   1.3851  -2.2504   0.7637
 96X  C2   C  CR16  0  -0.242   0.9919  -3.5175   0.4144
 96X  C3   C  CR16  0  -0.369  -0.2937  -3.7813  -0.0900
 96X  C4   C  CR6   0   0.331  -1.1899  -2.7518  -0.2369
 96X  C5   C  CR66  0   0.121  -0.8085  -1.4301   0.1199
 96X  C6   C  CR66  0   0.078   0.4844  -1.1731   0.6184
 96X  C7   C  CR6   0   0.254   0.7643   0.1859   0.9443
 96X  C8   C  CR16  0  -0.471  -0.2124   1.1213   0.7745
 96X  C9   C  CR6   0   0.550  -1.4834   0.7404   0.2634
 96X  N10  N  N     0  -0.498  -1.7593  -0.4894  -0.0535
 96X  O11  O  OH1   0  -0.626  -2.4263  -2.9545  -0.7074
 96X  N12  N  NH1   0  -0.726  -2.4256   1.7416   0.1153
 96X  C13  C  CH2   0  -0.462   2.1232   0.6254   1.4294
 96X  N14  N  NR5   0  -0.388   2.9771   1.0098   0.3231
 96X  C15  C  CR15  0   0.103   3.1086   2.2597  -0.1733
 96X  N16  N  N     0  -0.453   3.8886   2.2897  -1.2217
 96X  C17  C  CR15  0  -0.214   4.2763   0.9947  -1.4210
 96X  C18  C  CR15  0  -0.101   3.7189   0.1834  -0.4755
 96X  C19  C  C     0   0.500  -3.7205   1.6536  -0.3382
 96X  O20  O  O     0  -0.432  -4.2460   0.6207  -0.6891
 96X  C21  C  CH3   0  -0.796  -4.4189   2.9893  -0.3592
 96X  H1   H  HCR6  0   0.253   2.3802  -2.0920   1.1558
 96X  H2   H  HCR6  0   0.264   1.6836  -4.3413   0.5292
 96X  H3   H  HCR6  0   0.268  -0.5775  -4.7911  -0.3572
 96X  H4   H  HCR6  0   0.284  -0.0269   2.1596   1.0237
 96X  H5   H  HOH1  0   0.470  -2.8688  -2.0873  -0.7300
 96X  H6   H  HNH1  0   0.428  -2.1112   2.6643   0.3749
 96X  H7   H  HCH2  0   0.310   2.0198   1.4857   2.0895
 96X  H8   H  HCH2  0   0.304   2.6212  -0.1517   2.0068
 96X  H9   H  HCR5  0   0.282   2.6184   3.1101   0.2776
 96X  H10  H  HCR5  0   0.253   4.9372   0.7131  -2.2263
 96X  H11  H  HCR5  0   0.291   3.7955  -0.8764  -0.3019
 96X  H12  H  HCH3  0   0.274  -3.9290   3.6663  -1.0611
 96X  H13  H  HCH3  0   0.270  -5.4551   2.8652  -0.6614
 96X  H14  H  HCH3  0   0.271  -4.3918   3.4627   0.6232

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
 96X  C21  C19  single    1.507  0.020  1.507
 96X  C17  C18  aromatic  1.365  0.020  1.365
 96X  C17  N16  aromatic  1.366  0.020  1.366
 96X  O20  C19  double    1.211  0.020  1.211
 96X  C19  N12  single    1.375  0.020  1.375
 96X  C18  N14  aromatic  1.368  0.020  1.368
 96X  N16  C15  aromatic  1.307  0.020  1.307
 96X  N12  C9   single    1.383  0.020  1.383
 96X  N14  C15  aromatic  1.351  0.020  1.351
 96X  N14  C13  single    1.449  0.020  1.449
 96X  C8   C9   aromatic  1.422  0.020  1.422
 96X  C8   C7   aromatic  1.363  0.020  1.363
 96X  C9   N10  aromatic  1.300  0.020  1.300
 96X  C13  C7   single    1.508  0.020  1.508
 96X  C7   C6   aromatic  1.425  0.020  1.425
 96X  N10  C5   aromatic  1.349  0.020  1.349
 96X  C6   C5   aromatic  1.409  0.020  1.409
 96X  C6   C1   aromatic  1.412  0.020  1.412
 96X  C5   C4   aromatic  1.421  0.020  1.421
 96X  O11  C4   single    1.338  0.020  1.338
 96X  C4   C3   aromatic  1.373  0.020  1.373
 96X  C1   C2   aromatic  1.372  0.020  1.372
 96X  C3   C2   aromatic  1.406  0.020  1.406
 96X  C1   H1   single    0.930  0.020  1.080
 96X  C2   H2   single    0.930  0.020  1.080
 96X  C3   H3   single    0.930  0.020  1.080
 96X  C8   H4   single    0.930  0.020  1.080
 96X  O11  H5   single    0.850  0.020  0.980
 96X  N12  H6   single    0.860  0.020  1.020
 96X  C13  H7   single    0.970  0.020  1.090
 96X  C13  H8   single    0.970  0.020  1.090
 96X  C15  H9   single    0.930  0.020  1.080
 96X  C17  H10  single    0.930  0.020  1.080
 96X  C18  H11  single    0.930  0.020  1.080
 96X  C21  H12  single    0.970  0.020  1.090
 96X  C21  H13  single    0.970  0.020  1.090
 96X  C21  H14  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
 96X  H1   C1   C6   120.85  3.000
 96X  H1   C1   C2   119.44  3.000
 96X  C6   C1   C2   119.71  3.000
 96X  H2   C2   C3   118.67  3.000
 96X  H2   C2   C1   119.54  3.000
 96X  C3   C2   C1   121.79  3.000
 96X  H3   C3   C4   120.14  3.000
 96X  H3   C3   C2   120.22  3.000
 96X  C4   C3   C2   119.64  3.000
 96X  O11  C4   C5   118.49  3.000
 96X  O11  C4   C3   121.81  3.000
 96X  C5   C4   C3   119.70  3.000
 96X  N10  C5   C6   124.41  3.000
 96X  C6   C5   C4   120.30  3.000
 96X  N10  C5   C4   115.29  3.000
 96X  C7   C6   C5   115.78  3.000
 96X  C5   C6   C1   118.85  3.000
 96X  C7   C6   C1   125.36  3.000
 96X  C13  C7   C8   119.05  3.000
 96X  C13  C7   C6   121.89  3.000
 96X  C8   C7   C6   119.02  3.000
 96X  H4   C8   C9   119.49  3.000
 96X  H4   C8   C7   120.41  3.000
 96X  C9   C8   C7   120.10  3.000
 96X  N12  C9   N10  120.95  3.000
 96X  N10  C9   C8   122.07  3.000
 96X  N12  C9   C8   116.97  3.000
 96X  C9   N10  C5   118.62  3.000
 96X  H5   O11  C4   107.04  3.000
 96X  H6   N12  C19  115.91  3.000
 96X  H6   N12  C9   114.98  3.000
 96X  C19  N12  C9   129.11  3.000
 96X  H8   C13  H7   106.60  3.000
 96X  H8   C13  N14  108.94  3.000
 96X  H7   C13  N14  108.00  3.000
 96X  H8   C13  C7   112.00  3.000
 96X  H7   C13  C7   109.85  3.000
 96X  N14  C13  C7   111.26  3.000
 96X  C18  N14  C15  106.95  3.000
 96X  C15  N14  C13  125.66  3.000
 96X  C18  N14  C13  127.22  3.000
 96X  H9   C15  N16  125.99  3.000
 96X  H9   C15  N14  122.05  3.000
 96X  N16  C15  N14  111.96  3.000
 96X  C17  N16  C15  105.34  3.000
 96X  H10  C17  C18  127.73  3.000
 96X  H10  C17  N16  122.00  3.000
 96X  C18  C17  N16  110.27  3.000
 96X  H11  C18  C17  131.90  3.000
 96X  H11  C18  N14  122.62  3.000
 96X  C17  C18  N14  105.47  3.000
 96X  C21  C19  O20  123.42  3.000
 96X  O20  C19  N12  123.98  3.000
 96X  C21  C19  N12  112.60  3.000
 96X  H14  C21  H13  108.90  3.000
 96X  H14  C21  H12  107.39  3.000
 96X  H13  C21  H12  108.67  3.000
 96X  H14  C21  C19  111.13  3.000
 96X  H13  C21  C19  110.15  3.000
 96X  H12  C21  C19  110.52  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
 96X  CONST_01  C8   C7   C6   C1   180.00   0.0  0
 96X  CONST_02  N10  C5   C6   C1   180.00   0.0  0
 96X  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 96X  CONST_04  C4   C3   C2   C1     0.00   0.0  0
 96X  CONST_05  C7   C6   C1   C2   180.00   0.0  0
 96X  CONST_06  C5   C6   C1   C2     0.00   0.0  0
 96X  CONST_07  C5   C4   C3   C2     0.00   0.0  0
 96X  CONST_08  N10  C5   C4   C3   180.00   0.0  0
 96X  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 96X  CONST_10  C6   C1   C2   C3     0.00   0.0  0
 96X  CONST_11  C9   N10  C5   C4   180.00   0.0  0
 96X  CONST_12  C7   C6   C5   C4   180.00   0.0  0
 96X  CONST_13  C8   C9   N10  C5     0.00   0.0  0
 96X  CONST_14  C8   C7   C6   C5     0.00   0.0  0
 96X  CONST_15  C9   C8   C7   C6     0.00   0.0  0
 96X  CONST_16  C9   N10  C5   C6     0.00   0.0  0
 96X  CONST_17  N10  C9   C8   C7     0.00   0.0  0
 96X  CONST_18  N10  C5   C6   C7     0.00   0.0  0
 96X  CONST_19  N16  C17  C18  N14    0.00   0.0  0
 96X  CONST_20  C17  N16  C15  N14    0.00   0.0  0
 96X  CONST_21  C18  C17  N16  C15    0.00   0.0  0
 96X  CONST_22  C17  C18  N14  C15    0.00   0.0  0
 96X  CONST_23  C18  N14  C15  N16    0.00   0.0  0
 96X  CONST_24  C13  C7   C6   C1     0.00   0.0  0
 96X  CONST_25  O11  C4   C3   C2   180.00   0.0  0
 96X  CONST_26  N12  C9   N10  C5   180.00   0.0  0
 96X  CONST_27  C13  C7   C6   C5   180.00   0.0  0
 96X  CONST_28  O11  C4   C5   C6   180.00   0.0  0
 96X  CONST_29  N12  C9   C8   C7   180.00   0.0  0
 96X  CONST_30  C13  C7   C8   C9   180.00   0.0  0
 96X  CONST_31  O11  C4   C5   N10    0.00   0.0  0
 96X  CONST_32  C17  C18  N14  C13  180.00   0.0  0
 96X  CONST_33  N16  C15  N14  C13  180.00   0.0  0
 96X  CONST_34  H3   C3   C2   C1   180.00   0.0  0
 96X  CONST_35  H1   C1   C2   C3   180.00   0.0  0
 96X  CONST_36  H2   C2   C3   C4   180.00   0.0  0
 96X  CONST_37  H4   C8   C7   C6   180.00   0.0  0
 96X  CONST_38  H10  C17  C18  N14  180.00   0.0  0
 96X  CONST_39  H11  C18  N14  C15  180.00   0.0  0
 96X  CONST_40  H9   C15  N16  C17  180.00   0.0  0
 96X  CONST_41  C19  N12  C9   C8   180.00   0.0  0
 96X  CONST_42  C19  N12  C9   N10    0.00   0.0  0
 96X  CONST_43  H6   N12  C9   C8     0.00   0.0  0
 96X  CONST_44  C21  C19  N12  C9   180.00   0.0  0
 96X  CONST_45  O20  C19  N12  C9     0.00   0.0  0
 96X  Var_01    N14  C13  C7   C6    90.18  30.0  2
 96X  Var_02    C18  N14  C13  C7   -82.68  30.0  2
 96X  Var_03    H12  C21  C19  N12   63.55  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
 96X  plan-1  C13  0.020
 96X  plan-1  N14  0.020
 96X  plan-1  C15  0.020
 96X  plan-1  N16  0.020
 96X  plan-1  C17  0.020
 96X  plan-1  C18  0.020
 96X  plan-1  H9   0.020
 96X  plan-1  H10  0.020
 96X  plan-1  H11  0.020
 96X  plan-2  C1   0.020
 96X  plan-2  C2   0.020
 96X  plan-2  C3   0.020
 96X  plan-2  C4   0.020
 96X  plan-2  C5   0.020
 96X  plan-2  C6   0.020
 96X  plan-2  C7   0.020
 96X  plan-2  C8   0.020
 96X  plan-2  C9   0.020
 96X  plan-2  N10  0.020
 96X  plan-2  O11  0.020
 96X  plan-2  N12  0.020
 96X  plan-2  C13  0.020
 96X  plan-2  H1   0.020
 96X  plan-2  H2   0.020
 96X  plan-2  H3   0.020
 96X  plan-2  H4   0.020
 96X  plan-3  C9   0.020
 96X  plan-3  N12  0.020
 96X  plan-3  C19  0.020
 96X  plan-3  O20  0.020
 96X  plan-3  C21  0.020
 96X  plan-3  H6   0.020

