# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 06:27:32 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 5-methyl-7-propyl-1,6-naphthyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1cc2NC(=O)C=Cc2c(C)n1
#
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
 TXW  TXW  5-methyl-7-propyl-1,6-naphthyridin-2(1H)-one  ligand  29  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TXW
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
 TXW  C5    C  CR16  0  -0.421   0.5082  -1.1151   0.3005
 TXW  C7    C  CR66  0  -0.085  -0.9257   0.8115   0.0615
 TXW  C6    C  CR66  0   0.508  -0.7687  -0.5778   0.1248
 TXW  C4    C  CR6   0   0.262   1.5730  -0.2477   0.4096
 TXW  C13   C  CR6   0   0.186   0.2300   1.6096   0.1808
 TXW  C8    C  CR16  0  -0.140  -2.2491   1.3246  -0.1186
 TXW  C9    C  CR16  0  -0.454  -3.3104   0.4998  -0.2231
 TXW  C10   C  CR6   0   0.526  -3.1614  -0.9433  -0.1580
 TXW  C15   C  CH3   0  -0.754   0.1352   3.1038   0.1190
 TXW  C1    C  CH3   0  -0.666   5.2761  -0.9363  -0.4625
 TXW  C3    C  CH2   0  -0.485   2.9751  -0.7517   0.5749
 TXW  C2    C  CH2   0  -0.424   3.8350  -0.4920  -0.6637
 TXW  N14   N  N     0  -0.455   1.4278   1.0876   0.3504
 TXW  N12   N  NR16  0  -0.755  -1.8665  -1.3779   0.0140
 TXW  O11   O  O     0  -0.483  -4.0836  -1.7415  -0.2435
 TXW  H5    H  HCR6  0   0.280   0.6550  -2.1865   0.3500
 TXW  H8    H  HCR6  0   0.282  -2.4005   2.3951  -0.1704
 TXW  H12   H  HNR6  0   0.418  -1.7310  -2.3800   0.0598
 TXW  H31C  H  HCH2  0   0.243   3.4300  -0.2531   1.4360
 TXW  H32C  H  HCH2  0   0.240   2.9620  -1.8215   0.7954
 TXW  H151  H  HCH3  0   0.256  -0.5301   3.4966   0.8894
 TXW  H152  H  HCH3  0   0.263   1.1188   3.5447   0.2607
 TXW  H153  H  HCH3  0   0.258  -0.2551   3.4374  -0.8439
 TXW  H9    H  HCR6  0   0.282  -4.3109   0.8865  -0.3591
 TXW  H11C  H  HCH3  0   0.220   5.7384  -0.4025   0.3700
 TXW  H12C  H  HCH3  0   0.220   5.3367  -2.0037  -0.2430
 TXW  H13C  H  HCH3  0   0.231   5.8771  -0.7462  -1.3520
 TXW  H21C  H  HCH2  0   0.225   3.8049   0.5737  -0.9017
 TXW  H22C  H  HCH2  0   0.225   3.4003  -1.0131  -1.5211

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
 TXW  C5   C6    aromatic  1.396  0.020  1.396
 TXW  C5   C4    aromatic  1.378  0.020  1.378
 TXW  C7   C6    aromatic  1.400  0.020  1.400
 TXW  C7   C13   aromatic  1.410  0.020  1.410
 TXW  C7   C8    single    1.431  0.020  1.431
 TXW  C6   N12   single    1.363  0.020  1.363
 TXW  C4   C3    single    1.499  0.020  1.499
 TXW  C4   N14   aromatic  1.344  0.020  1.344
 TXW  C13  C15   single    1.498  0.020  1.498
 TXW  C13  N14   aromatic  1.318  0.020  1.318
 TXW  C8   C9    double    1.348  0.020  1.348
 TXW  C9   C10   single    1.452  0.020  1.452
 TXW  C10  N12   single    1.377  0.020  1.377
 TXW  C10  O11   double    1.223  0.020  1.223
 TXW  C1   C2    single    1.521  0.020  1.521
 TXW  C3   C2    single    1.530  0.020  1.530
 TXW  C5   H5    single    0.930  0.020  1.080
 TXW  C8   H8    single    0.930  0.020  1.080
 TXW  N12  H12   single    0.860  0.020  1.020
 TXW  C3   H31C  single    0.970  0.020  1.090
 TXW  C3   H32C  single    0.970  0.020  1.090
 TXW  C15  H151  single    0.970  0.020  1.090
 TXW  C15  H152  single    0.970  0.020  1.090
 TXW  C15  H153  single    0.970  0.020  1.090
 TXW  C9   H9    single    0.930  0.020  1.080
 TXW  C1   H11C  single    0.970  0.020  1.090
 TXW  C1   H12C  single    0.970  0.020  1.090
 TXW  C1   H13C  single    0.970  0.020  1.090
 TXW  C2   H21C  single    0.970  0.020  1.090
 TXW  C2   H22C  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
 TXW  H5    C5   C4    120.98  3.000
 TXW  H5    C5   C6    120.70  3.000
 TXW  C4    C5   C6    118.32  3.000
 TXW  C8    C7   C13   124.47  3.000
 TXW  C8    C7   C6    117.74  3.000
 TXW  C13   C7   C6    117.79  3.000
 TXW  N12   C6   C7    119.26  3.000
 TXW  N12   C6   C5    121.39  3.000
 TXW  C7    C6   C5    119.35  3.000
 TXW  N14   C4   C3    116.09  3.000
 TXW  N14   C4   C5    122.57  3.000
 TXW  C3    C4   C5    121.33  3.000
 TXW  N14   C13  C15   117.26  3.000
 TXW  N14   C13  C7    122.13  3.000
 TXW  C15   C13  C7    120.61  3.000
 TXW  H8    C8   C9    119.43  3.000
 TXW  H8    C8   C7    119.34  3.000
 TXW  C9    C8   C7    121.23  3.000
 TXW  H9    C9   C10   117.13  3.000
 TXW  H9    C9   C8    121.29  3.000
 TXW  C10   C9   C8    121.58  3.000
 TXW  O11   C10  N12   120.80  3.000
 TXW  O11   C10  C9    124.62  3.000
 TXW  N12   C10  C9    114.57  3.000
 TXW  H153  C15  H152  108.34  3.000
 TXW  H153  C15  H151  107.16  3.000
 TXW  H152  C15  H151  108.28  3.000
 TXW  H153  C15  C13   111.34  3.000
 TXW  H152  C15  C13   109.98  3.000
 TXW  H151  C15  C13   111.62  3.000
 TXW  H13C  C1   H12C  107.70  3.000
 TXW  H13C  C1   H11C  107.67  3.000
 TXW  H12C  C1   H11C  107.54  3.000
 TXW  H13C  C1   C2    111.31  3.000
 TXW  H12C  C1   C2    111.39  3.000
 TXW  H11C  C1   C2    111.05  3.000
 TXW  H32C  C3   H31C  107.00  3.000
 TXW  H32C  C3   C2    109.65  3.000
 TXW  H31C  C3   C2    109.03  3.000
 TXW  H32C  C3   C4    109.90  3.000
 TXW  H31C  C3   C4    108.82  3.000
 TXW  C2    C3   C4    112.29  3.000
 TXW  H22C  C2   H21C  106.45  3.000
 TXW  H22C  C2   C3    109.30  3.000
 TXW  H21C  C2   C3    109.06  3.000
 TXW  H22C  C2   C1    109.94  3.000
 TXW  H21C  C2   C1    109.86  3.000
 TXW  C3    C2   C1    112.07  3.000
 TXW  C13   N14  C4    119.83  3.000
 TXW  H12   N12  C10   116.37  3.000
 TXW  H12   N12  C6    118.01  3.000
 TXW  C10   N12  C6    125.62  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
 TXW  CONST_01  C13   C7   C6   C5     0.00   0.0  0
 TXW  CONST_02  C13   N14  C4   C5     0.00   0.0  0
 TXW  CONST_03  C4    C5   C6   C7     0.00   0.0  0
 TXW  CONST_04  C4    N14  C13  C7     0.00   0.0  0
 TXW  CONST_05  N14   C4   C5   C6     0.00   0.0  0
 TXW  CONST_06  N14   C13  C7   C6     0.00   0.0  0
 TXW  CONST_07  C9    C10  N12  C6     0.00   0.0  0
 TXW  CONST_08  C3    C4   C5   C6   180.00   0.0  0
 TXW  CONST_09  C15   C13  C7   C6   180.00   0.0  0
 TXW  CONST_10  C15   C13  N14  C4   180.00   0.0  0
 TXW  CONST_11  C3    C4   N14  C13  180.00   0.0  0
 TXW  CONST_12  C15   C13  C7   C8     0.00   0.0  0
 TXW  CONST_13  O11   C10  N12  C6   180.00   0.0  0
 TXW  CONST_14  H5    C5   C6   C7   180.00   0.0  0
 TXW  CONST_15  H12   N12  C10  C9   180.00   0.0  0
 TXW  Var_01    C2    C3   C4   C5   110.74  30.0  2
 TXW  Var_02    H151  C15  C13  C7    58.01  30.0  2
 TXW  Var_03    C1    C2   C3   C4   176.87  30.0  3
 TXW  Var_04    H11C  C1   C2   C3   -60.09  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
 TXW  plan-1  C5   0.020
 TXW  plan-1  C7   0.020
 TXW  plan-1  C6   0.020
 TXW  plan-1  C4   0.020
 TXW  plan-1  C13  0.020
 TXW  plan-1  C8   0.020
 TXW  plan-1  C9   0.020
 TXW  plan-1  C10  0.020
 TXW  plan-1  C15  0.020
 TXW  plan-1  C3   0.020
 TXW  plan-1  N14  0.020
 TXW  plan-1  N12  0.020
 TXW  plan-1  O11  0.020
 TXW  plan-1  H5   0.020
 TXW  plan-1  H8   0.020
 TXW  plan-1  H12  0.020
 TXW  plan-1  H9   0.020

