# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 14:10:40 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 8-hydroxy-2-methylquinoline-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2cc(cc(O)c2n1)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
 JCF  JCF  8-hydroxy-2-methylquinoline-6-carboxamide  ligand  25  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JCF
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
 JCF  O1    O  O     0  -0.481   3.7105  -1.4619   0.6385
 JCF  C10   C  C     0   0.493   3.3162  -0.4032   0.1692
 JCF  N1    N  NH2   0  -0.812   4.1492   0.5338  -0.3081
 JCF  C6    C  CR6   0  -0.030   1.8535  -0.0859   0.0991
 JCF  C5    C  CR16  0  -0.386   0.9701  -1.1381   0.0974
 JCF  C7    C  CR16  0  -0.401   1.3881   1.2482   0.0568
 JCF  C8    C  CR6   0   0.340   0.0426   1.5100  -0.0005
 JCF  O     O  OH1   0  -0.621  -0.4212   2.7637  -0.0275
 JCF  C9    C  CR66  0   0.120  -0.8854   0.4339  -0.0220
 JCF  C4    C  CR66  0   0.122  -0.4143  -0.8907   0.0263
 JCF  C3    C  CR16  0  -0.174  -1.4006  -1.9053   0.0047
 JCF  C2    C  CR16  0  -0.334  -2.7177  -1.5598  -0.0571
 JCF  N     N  N     0  -0.489  -2.1931   0.7630  -0.0807
 JCF  C1    C  CR6   0   0.253  -3.0898  -0.1897  -0.0987
 JCF  C     C  CH3   0  -0.733  -4.5352   0.1863  -0.1658
 JCF  H11N  H  HNH2  0   0.406   5.1406   0.3559  -0.3180
 JCF  H12N  H  HNH2  0   0.414   3.8279   1.3278  -0.8336
 JCF  H5    H  HCR6  0   0.262   1.3281  -2.1586   0.1393
 JCF  H7    H  HCR6  0   0.267   2.0770   2.0822   0.1008
 JCF  H     H  HOH1  0   0.470  -1.3915   2.7107  -0.0607
 JCF  H3    H  HCR6  0   0.275  -1.1018  -2.9457   0.0388
 JCF  H2    H  HCR6  0   0.272  -3.4885  -2.3186  -0.0734
 JCF  HC1   H  HCH3  0   0.257  -5.0830  -0.2271   0.6827
 JCF  HC2   H  HCH3  0   0.254  -4.6558   1.2671  -0.1658
 JCF  HC3   H  HCH3  0   0.257  -4.9975  -0.2161  -1.0689

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
 JCF  O1   C10   double    1.223  0.020  1.223
 JCF  C10  N1    single    1.341  0.020  1.341
 JCF  C10  C6    single    1.498  0.020  1.498
 JCF  C6   C5    aromatic  1.374  0.020  1.374
 JCF  C6   C7    aromatic  1.414  0.020  1.414
 JCF  C5   C4    aromatic  1.408  0.020  1.408
 JCF  C7   C8    aromatic  1.372  0.020  1.372
 JCF  C8   O     single    1.337  0.020  1.337
 JCF  C8   C9    aromatic  1.421  0.020  1.421
 JCF  C9   C4    aromatic  1.407  0.020  1.407
 JCF  C9   N     aromatic  1.350  0.020  1.350
 JCF  C4   C3    aromatic  1.415  0.020  1.415
 JCF  C3   C2    aromatic  1.363  0.020  1.363
 JCF  C2   C1    aromatic  1.420  0.020  1.420
 JCF  N    C1    aromatic  1.308  0.020  1.308
 JCF  C1   C     single    1.495  0.020  1.495
 JCF  N1   H11N  single    0.860  0.020  1.020
 JCF  N1   H12N  single    0.860  0.020  1.020
 JCF  C5   H5    single    0.930  0.020  1.080
 JCF  C7   H7    single    0.930  0.020  1.080
 JCF  O    H     single    0.850  0.020  0.980
 JCF  C3   H3    single    0.930  0.020  1.080
 JCF  C2   H2    single    0.930  0.020  1.080
 JCF  C    HC1   single    0.970  0.020  1.090
 JCF  C    HC2   single    0.970  0.020  1.090
 JCF  C    HC3   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
 JCF  C6    C10  N1    116.21  3.000
 JCF  C6    C10  O1    121.05  3.000
 JCF  N1    C10  O1    122.74  3.000
 JCF  H12N  N1   H11N  116.69  3.000
 JCF  H12N  N1   C10   122.64  3.000
 JCF  H11N  N1   C10   119.43  3.000
 JCF  C7    C6   C5    120.73  3.000
 JCF  C7    C6   C10   121.51  3.000
 JCF  C5    C6   C10   117.75  3.000
 JCF  H5    C5   C4    119.54  3.000
 JCF  H5    C5   C6    120.62  3.000
 JCF  C4    C5   C6    119.84  3.000
 JCF  H7    C7   C8    118.61  3.000
 JCF  H7    C7   C6    121.08  3.000
 JCF  C8    C7   C6    120.28  3.000
 JCF  C9    C8   O     118.89  3.000
 JCF  C9    C8   C7    119.78  3.000
 JCF  O     C8   C7    121.33  3.000
 JCF  H     O    C8    107.20  3.000
 JCF  N     C9   C4    123.75  3.000
 JCF  N     C9   C8    116.66  3.000
 JCF  C4    C9   C8    119.59  3.000
 JCF  C3    C4   C9    116.18  3.000
 JCF  C3    C4   C5    124.05  3.000
 JCF  C9    C4   C5    119.77  3.000
 JCF  H3    C3   C2    120.77  3.000
 JCF  H3    C3   C4    119.73  3.000
 JCF  C2    C3   C4    119.50  3.000
 JCF  H2    C2   C1    119.30  3.000
 JCF  H2    C2   C3    120.76  3.000
 JCF  C1    C2   C3    119.94  3.000
 JCF  C1    N    C9    119.14  3.000
 JCF  C     C1   N     118.69  3.000
 JCF  C     C1   C2    119.82  3.000
 JCF  N     C1   C2    121.49  3.000
 JCF  HC3   C    HC2   108.63  3.000
 JCF  HC3   C    HC1   106.93  3.000
 JCF  HC2   C    HC1   108.71  3.000
 JCF  HC3   C    C1    110.73  3.000
 JCF  HC2   C    C1    110.93  3.000
 JCF  HC1   C    C1    110.80  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
 JCF  CONST_01  C9    C4  C5   C6     0.00   0.0  0
 JCF  CONST_02  C3    C4  C5   C6   180.00   0.0  0
 JCF  CONST_03  C9    C8  C7   C6     0.00   0.0  0
 JCF  CONST_04  C8    C7  C6   C5     0.00   0.0  0
 JCF  CONST_05  C8    C9  C4   C5     0.00   0.0  0
 JCF  CONST_06  N     C9  C4   C5   180.00   0.0  0
 JCF  CONST_07  C2    C3  C4   C5   180.00   0.0  0
 JCF  CONST_08  C4    C5  C6   C7     0.00   0.0  0
 JCF  CONST_09  C4    C9  C8   C7     0.00   0.0  0
 JCF  CONST_10  N     C9  C8   C7   180.00   0.0  0
 JCF  CONST_11  C3    C4  C9   C8   180.00   0.0  0
 JCF  CONST_12  C1    N   C9   C8   180.00   0.0  0
 JCF  CONST_13  C2    C3  C4   C9     0.00   0.0  0
 JCF  CONST_14  C2    C1  N    C9     0.00   0.0  0
 JCF  CONST_15  C1    N   C9   C4     0.00   0.0  0
 JCF  CONST_16  C1    C2  C3   C4     0.00   0.0  0
 JCF  CONST_17  N     C9  C4   C3     0.00   0.0  0
 JCF  CONST_18  N     C1  C2   C3     0.00   0.0  0
 JCF  CONST_19  C4    C5  C6   C10  180.00   0.0  0
 JCF  CONST_20  C8    C7  C6   C10  180.00   0.0  0
 JCF  CONST_21  O     C8  C7   C6   180.00   0.0  0
 JCF  CONST_22  C4    C9  C8   O    180.00   0.0  0
 JCF  CONST_23  N     C9  C8   O      0.00   0.0  0
 JCF  CONST_24  C     C1  N    C9   180.00   0.0  0
 JCF  CONST_25  C     C1  C2   C3   180.00   0.0  0
 JCF  CONST_26  H7    C7  C6   C5   180.00   0.0  0
 JCF  CONST_27  H3    C3  C4   C5     0.00   0.0  0
 JCF  CONST_28  H5    C5  C6   C7   180.00   0.0  0
 JCF  CONST_29  H2    C2  C3   C4   180.00   0.0  0
 JCF  CONST_30  H11N  N1  C10  C6   180.00   0.0  0
 JCF  CONST_31  H12N  N1  C10  C6     0.00   0.0  0
 JCF  Var_01    C5    C6  C10  O1   -23.51  30.0  2
 JCF  Var_02    HC1   C   C1   C2    57.71  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
 JCF  plan-1  C10   0.020
 JCF  plan-1  C6    0.020
 JCF  plan-1  C5    0.020
 JCF  plan-1  C7    0.020
 JCF  plan-1  C8    0.020
 JCF  plan-1  O     0.020
 JCF  plan-1  C9    0.020
 JCF  plan-1  C4    0.020
 JCF  plan-1  C3    0.020
 JCF  plan-1  C2    0.020
 JCF  plan-1  N     0.020
 JCF  plan-1  C1    0.020
 JCF  plan-1  C     0.020
 JCF  plan-1  H5    0.020
 JCF  plan-1  H7    0.020
 JCF  plan-1  H3    0.020
 JCF  plan-1  H2    0.020
 JCF  plan-2  O1    0.020
 JCF  plan-2  C10   0.020
 JCF  plan-2  N1    0.020
 JCF  plan-2  C6    0.020
 JCF  plan-2  H11N  0.020
 JCF  plan-2  H12N  0.020

