# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:03:01 2021
#   Inital geometry file: a 54 line input string
#   Ligand name: 7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cnc2CCOCc2c1
#
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
 WQJ  WQJ  7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-amine  ligand  21  11  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WQJ
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
 WQJ  N1   N  NH2   0  -0.862   0.9679  14.2192  -1.0488
 WQJ  C4   C  CH2   0  -0.208  -3.9219  14.7813  -0.6307
 WQJ  C5   C  CH2   0  -0.200  -4.7348  15.4743   1.4433
 WQJ  C6   C  CH2   0  -0.509  -3.5349  14.9998   2.2449
 WQJ  C7   C  CR6   0   0.178  -2.3565  14.7766   1.3395
 WQJ  C8   C  CR16  0  -0.166  -0.0956  14.4804   1.1116
 WQJ  C1   C  CR6   0   0.239  -0.1678  14.3679  -0.2835
 WQJ  C2   C  CR16  0  -0.249  -1.4378  14.4638  -0.8485
 WQJ  C3   C  CR6   0  -0.034  -2.5426  14.6638  -0.0360
 WQJ  O1   O  O2    0  -0.481  -4.9414  14.6385   0.3228
 WQJ  N2   N  N     0  -0.413  -1.1475  14.6782   1.8851
 WQJ  H1   H  HNH2  0   0.380   1.7585  13.8123  -0.5748
 WQJ  H2   H  HNH2  0   0.381   0.8282  13.8006  -1.9548
 WQJ  H4   H  HCH2  0   0.252  -4.0737  14.0052  -1.3841
 WQJ  H5   H  HCH2  0   0.209  -4.5883  16.5151   1.1223
 WQJ  H6   H  HCH2  0   0.243  -5.6443  15.4412   2.0441
 WQJ  H7   H  HCH2  0   0.248  -3.7830  14.0720   2.7703
 WQJ  H8   H  HCH2  0   0.247  -3.2880  15.7362   3.0128
 WQJ  H9   H  HCR6  0   0.255   0.8692  14.4061   1.6064
 WQJ  H10  H  HCR6  0   0.263  -1.5609  14.3761  -1.9234
 WQJ  H3   H  HCH2  0   0.225  -4.0046  15.7492  -1.1480

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
 WQJ  N1  C1   single    1.378  0.020  1.378
 WQJ  C2  C1   aromatic  1.393  0.020  1.393
 WQJ  C2  C3   aromatic  1.386  0.020  1.386
 WQJ  C4  C3   single    1.507  0.020  1.507
 WQJ  C4  O1   single    1.403  0.020  1.403
 WQJ  C1  C8   aromatic  1.401  0.020  1.401
 WQJ  C3  C7   aromatic  1.393  0.020  1.393
 WQJ  O1  C5   single    1.413  0.020  1.413
 WQJ  C8  N2   aromatic  1.321  0.020  1.321
 WQJ  C7  N2   aromatic  1.330  0.020  1.330
 WQJ  C7  C6   single    1.503  0.020  1.503
 WQJ  C5  C6   single    1.519  0.020  1.519
 WQJ  N1  H1   single    0.890  0.020  1.040
 WQJ  N1  H2   single    0.890  0.020  1.040
 WQJ  C4  H3   single    0.970  0.020  1.090
 WQJ  C4  H4   single    0.970  0.020  1.090
 WQJ  C5  H5   single    0.970  0.020  1.090
 WQJ  C5  H6   single    0.970  0.020  1.090
 WQJ  C6  H7   single    0.970  0.020  1.090
 WQJ  C6  H8   single    0.970  0.020  1.090
 WQJ  C8  H9   single    0.930  0.020  1.080
 WQJ  C2  H10  single    0.930  0.020  1.080

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
 WQJ  H2   N1  H1  111.34  3.000
 WQJ  H2   N1  C1  115.47  3.000
 WQJ  H1   N1  C1  115.41  3.000
 WQJ  H4   C4  H3  106.87  3.000
 WQJ  H4   C4  O1  107.19  3.000
 WQJ  H3   C4  O1  110.75  3.000
 WQJ  H4   C4  C3  110.12  3.000
 WQJ  H3   C4  C3  108.84  3.000
 WQJ  O1   C4  C3  112.89  3.000
 WQJ  H6   C5  H5  107.51  3.000
 WQJ  H6   C5  O1  107.27  3.000
 WQJ  H5   C5  O1  110.37  3.000
 WQJ  H6   C5  C6  111.01  3.000
 WQJ  H5   C5  C6  110.16  3.000
 WQJ  O1   C5  C6  110.43  3.000
 WQJ  H8   C6  H7  106.58  3.000
 WQJ  H8   C6  C7  110.27  3.000
 WQJ  H7   C6  C7  109.94  3.000
 WQJ  H8   C6  C5  109.81  3.000
 WQJ  H7   C6  C5  109.81  3.000
 WQJ  C7   C6  C5  110.36  3.000
 WQJ  N2   C7  C3  121.37  3.000
 WQJ  N2   C7  C6  118.47  3.000
 WQJ  C3   C7  C6  120.15  3.000
 WQJ  H9   C8  N2  116.79  3.000
 WQJ  H9   C8  C1  119.57  3.000
 WQJ  N2   C8  C1  123.64  3.000
 WQJ  C2   C1  C8  116.43  3.000
 WQJ  C8   C1  N1  121.28  3.000
 WQJ  C2   C1  N1  122.25  3.000
 WQJ  H10  C2  C3  120.12  3.000
 WQJ  H10  C2  C1  119.96  3.000
 WQJ  C3   C2  C1  119.92  3.000
 WQJ  C2   C3  C7  118.96  3.000
 WQJ  C7   C3  C4  120.39  3.000
 WQJ  C2   C3  C4  120.64  3.000
 WQJ  C5   O1  C4  111.87  3.000
 WQJ  C8   N2  C7  119.67  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
 WQJ  CONST_01  C1   C2  C3  C7    0.00   0.0  0
 WQJ  CONST_02  C1   C8  N2  C7    0.00   0.0  0
 WQJ  CONST_03  C3   C2  C1  C8    0.00   0.0  0
 WQJ  CONST_04  C3   C7  N2  C8    0.00   0.0  0
 WQJ  CONST_05  N2   C8  C1  C2    0.00   0.0  0
 WQJ  CONST_06  N2   C7  C3  C2    0.00   0.0  0
 WQJ  CONST_07  C3   C2  C1  N1  180.00   0.0  0
 WQJ  CONST_08  N2   C8  C1  N1  180.00   0.0  0
 WQJ  CONST_09  H10  C2  C3  C4    0.00   0.0  0
 WQJ  CONST_10  H9   C8  N2  C7  180.00   0.0  0
 WQJ  Var_01    C6   C5  O1  C4  -68.87  30.0  1
 WQJ  Var_02    C3   C4  O1  C5   50.35  30.0  1
 WQJ  Var_03    C3   C7  C6  C5  -16.76  30.0  1
 WQJ  Var_04    O1   C4  C3  C7  -16.33  30.0  1
 WQJ  Var_05    O1   C5  C6  C7   49.34  30.0  1

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
 WQJ  plan-1  N1   0.020
 WQJ  plan-1  C4   0.020
 WQJ  plan-1  C6   0.020
 WQJ  plan-1  C7   0.020
 WQJ  plan-1  C8   0.020
 WQJ  plan-1  C1   0.020
 WQJ  plan-1  C2   0.020
 WQJ  plan-1  C3   0.020
 WQJ  plan-1  N2   0.020
 WQJ  plan-1  H9   0.020
 WQJ  plan-1  H10  0.020
 WQJ  plan-2  N1   0.020
 WQJ  plan-2  C1   0.020
 WQJ  plan-2  H1   0.020
 WQJ  plan-2  H2   0.020

