# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 21:05:55 2021
#   Inital geometry file: a 49 line input string
#   Ligand name: 1,7-naphthyridin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nccc2cccnc12
#
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
 O72  O72  '1,7-naphthyridin-8-amine '  ligand  18  11  .  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_O72
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
 O72  N2  N  N     0  -0.426  15.8095  -25.3605  -24.7447
 O72  N1  N  N     0  -0.465  17.6837  -27.6885  -22.7280
 O72  C1  C  CR16  0  -0.073  17.1670  -28.8555  -23.1660
 O72  C2  C  CR16  0  -0.417  16.1948  -28.9708  -24.1157
 O72  C7  C  CR66  0   0.067  16.2094  -26.5479  -24.2577
 O72  C6  C  CR16  0  -0.078  14.8839  -25.3512  -25.6702
 O72  C5  C  CR16  0  -0.318  14.2894  -26.5232  -26.1766
 O72  C4  C  CR16  0  -0.189  14.6923  -27.7362  -25.6898
 O72  C3  C  CR66  0   0.162  15.6906  -27.7803  -24.6927
 O72  C   C  CR6   0   0.427  17.2304  -26.5646  -23.2379
 O72  H1  H  HCR6  0   0.256  17.5814  -29.7451  -22.7046
 O72  H2  H  HCR6  0   0.258  15.8220  -29.9386  -24.4223
 O72  H3  H  HCR6  0   0.269  14.5778  -24.3831  -26.0500
 O72  H4  H  HCR6  0   0.277  13.5277  -26.4507  -26.9404
 O72  H5  H  HCR6  0   0.275  14.2585  -28.6576  -26.0579
 O72  H6  H  HNH2  0   0.393  18.5383  -25.3968  -22.2142
 O72  H7  H  HNH2  0   0.399  17.4932  -24.5505  -23.2878
 O72  N   N  NH2   0  -0.817  17.7088  -25.3926  -22.7824

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
 O72  C5  C4  aromatic  1.368  0.020  1.368
 O72  C5  C6  aromatic  1.408  0.020  1.408
 O72  C4  C3  aromatic  1.412  0.020  1.412
 O72  C6  N2  aromatic  1.309  0.020  1.309
 O72  N2  C7  aromatic  1.344  0.020  1.344
 O72  C3  C7  aromatic  1.406  0.020  1.406
 O72  C3  C2  aromatic  1.416  0.020  1.416
 O72  C7  C   aromatic  1.443  0.020  1.443
 O72  C2  C1  aromatic  1.364  0.020  1.364
 O72  C   N   single    1.345  0.020  1.345
 O72  C   N1  aromatic  1.315  0.020  1.315
 O72  C1  N1  aromatic  1.349  0.020  1.349
 O72  C1  H1  single    0.930  0.020  1.080
 O72  C2  H2  single    0.930  0.020  1.080
 O72  C6  H3  single    0.930  0.020  1.080
 O72  C5  H4  single    0.930  0.020  1.080
 O72  C4  H5  single    0.930  0.020  1.080
 O72  N   H6  single    0.890  0.020  1.040
 O72  N   H7  single    0.890  0.020  1.040

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
 O72  C6  N2  C7  118.22  3.000
 O72  C   N1  C1  118.78  3.000
 O72  H1  C1  C2  119.95  3.000
 O72  H1  C1  N1  115.15  3.000
 O72  C2  C1  N1  124.89  3.000
 O72  H2  C2  C3  120.95  3.000
 O72  H2  C2  C1  121.25  3.000
 O72  C3  C2  C1  117.81  3.000
 O72  C   C7  C3  118.00  3.000
 O72  C   C7  N2  118.47  3.000
 O72  C3  C7  N2  123.52  3.000
 O72  H3  C6  C5  119.87  3.000
 O72  H3  C6  N2  116.98  3.000
 O72  C5  C6  N2  123.15  3.000
 O72  H4  C5  C4  121.23  3.000
 O72  H4  C5  C6  119.72  3.000
 O72  C4  C5  C6  119.06  3.000
 O72  H5  C4  C3  119.79  3.000
 O72  H5  C4  C5  121.04  3.000
 O72  C3  C4  C5  119.17  3.000
 O72  C4  C3  C7  116.88  3.000
 O72  C7  C3  C2  118.66  3.000
 O72  C4  C3  C2  124.47  3.000
 O72  N   C   C7  118.73  3.000
 O72  N   C   N1  119.40  3.000
 O72  C7  C   N1  121.86  3.000
 O72  H7  N   H6  117.67  3.000
 O72  H7  N   C   118.90  3.000
 O72  H6  N   C   118.76  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
 O72  CONST_01  C4  C5  C6  N2    0.00  0.0  0
 O72  CONST_02  C4  C3  C7  N2    0.00  0.0  0
 O72  CONST_03  C2  C3  C7  N2  180.00  0.0  0
 O72  CONST_04  N1  C   C7  N2  180.00  0.0  0
 O72  CONST_05  C3  C7  C   N1    0.00  0.0  0
 O72  CONST_06  C3  C2  C1  N1    0.00  0.0  0
 O72  CONST_07  C4  C3  C2  C1  180.00  0.0  0
 O72  CONST_08  C7  C3  C2  C1    0.00  0.0  0
 O72  CONST_09  C7  C   N1  C1    0.00  0.0  0
 O72  CONST_10  C5  C4  C3  C2  180.00  0.0  0
 O72  CONST_11  C   C7  C3  C2    0.00  0.0  0
 O72  CONST_12  C   N1  C1  C2    0.00  0.0  0
 O72  CONST_13  C5  C6  N2  C7    0.00  0.0  0
 O72  CONST_14  C5  C4  C3  C7    0.00  0.0  0
 O72  CONST_15  C3  C4  C5  C6    0.00  0.0  0
 O72  CONST_16  C3  C7  N2  C6    0.00  0.0  0
 O72  CONST_17  C   C7  N2  C6  180.00  0.0  0
 O72  CONST_18  C   C7  C3  C4  180.00  0.0  0
 O72  CONST_19  N   C   C7  N2    0.00  0.0  0
 O72  CONST_20  N   C   N1  C1  180.00  0.0  0
 O72  CONST_21  N   C   C7  C3  180.00  0.0  0
 O72  CONST_22  H4  C5  C6  N2  180.00  0.0  0
 O72  CONST_23  H2  C2  C1  N1  180.00  0.0  0
 O72  CONST_24  H5  C4  C3  C2    0.00  0.0  0
 O72  CONST_25  H3  C6  N2  C7  180.00  0.0  0
 O72  CONST_26  H1  C1  C2  C3  180.00  0.0  0
 O72  CONST_27  H6  N   C   N1    0.00  0.0  0
 O72  CONST_28  H7  N   C   N1  180.00  0.0  0

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
 O72  plan-1  N2  0.020
 O72  plan-1  N1  0.020
 O72  plan-1  C1  0.020
 O72  plan-1  C2  0.020
 O72  plan-1  C7  0.020
 O72  plan-1  C6  0.020
 O72  plan-1  C5  0.020
 O72  plan-1  C4  0.020
 O72  plan-1  C3  0.020
 O72  plan-1  C   0.020
 O72  plan-1  H1  0.020
 O72  plan-1  H2  0.020
 O72  plan-1  H3  0.020
 O72  plan-1  H4  0.020
 O72  plan-1  H5  0.020
 O72  plan-1  N   0.020
 O72  plan-2  C   0.020
 O72  plan-2  H6  0.020
 O72  plan-2  H7  0.020
 O72  plan-2  N   0.020

