# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 02:29:20 2021
#   Inital geometry file: a 50 line input string
#   Ligand name: 6-ethylpyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cccc(N)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
 PBV  PBV  '6-ethylpyridin-2-amine   '  ligand  19  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PBV
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
 PBV  C1   C  CR6   0   0.265   8.6083  5.5301   -8.9132
 PBV  C2   C  CR16  0  -0.391   7.4213  5.3790   -9.6134
 PBV  C4   C  CH2   0  -0.487   9.3437  4.3447   -8.3547
 PBV  C5   C  CR16  0  -0.145   6.7829  6.5266  -10.0794
 PBV  C6   C  CR6   0   0.429   8.5414  7.8200   -9.1170
 PBV  C7   C  CH3   0  -0.660   9.2701  4.2900   -6.8303
 PBV  C8   C  CR16  0  -0.393   7.3339  7.7641   -9.8355
 PBV  N3   N  N     0  -0.477   9.1521  6.7250   -8.6755
 PBV  N9   N  NH2   0  -0.835   9.1150  9.0201   -8.8066
 PBV  H1   H  HCR6  0   0.250   7.0074  4.3959   -9.7915
 PBV  H2   H  HCH2  0   0.236   8.9332  3.4257   -8.7768
 PBV  H3   H  HCH2  0   0.239  10.3903  4.3970   -8.6651
 PBV  H4   H  HCR6  0   0.262   5.8559  6.4493  -10.6336
 PBV  H5   H  HCH3  0   0.232   9.8358  3.4412   -6.4455
 PBV  H6   H  HCH3  0   0.225   9.6795  5.1974   -6.3863
 PBV  H7   H  HCH3  0   0.224   8.2388  4.1854   -6.4907
 PBV  H8   H  HCR6  0   0.262   6.8576  8.6718  -10.1826
 PBV  H9   H  HNH2  0   0.379  10.0832  8.9888   -8.5316
 PBV  H10  H  HNH2  0   0.388   8.8796  9.8099   -9.3842

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
 PBV  C5  C8   aromatic  1.376  0.020  1.376
 PBV  C5  C2   aromatic  1.393  0.020  1.393
 PBV  C8  C6   aromatic  1.406  0.020  1.406
 PBV  C2  C1   aromatic  1.386  0.020  1.386
 PBV  C6  N9   single    1.366  0.020  1.366
 PBV  C6  N3   aromatic  1.329  0.020  1.329
 PBV  C1  N3   aromatic  1.334  0.020  1.334
 PBV  C1  C4   single    1.503  0.020  1.503
 PBV  C4  C7   single    1.527  0.020  1.527
 PBV  C2  H1   single    0.930  0.020  1.080
 PBV  C4  H2   single    0.970  0.020  1.090
 PBV  C4  H3   single    0.970  0.020  1.090
 PBV  C5  H4   single    0.930  0.020  1.080
 PBV  C7  H5   single    0.970  0.020  1.090
 PBV  C7  H6   single    0.970  0.020  1.090
 PBV  C7  H7   single    0.970  0.020  1.090
 PBV  C8  H8   single    0.930  0.020  1.080
 PBV  N9  H9   single    0.890  0.020  1.040
 PBV  N9  H10  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
 PBV  N3   C1  C4  116.16  3.000
 PBV  C4   C1  C2  121.38  3.000
 PBV  N3   C1  C2  122.45  3.000
 PBV  H1   C2  C5  121.22  3.000
 PBV  H1   C2  C1  120.66  3.000
 PBV  C5   C2  C1  118.12  3.000
 PBV  H3   C4  H2  106.90  3.000
 PBV  H3   C4  C7  109.35  3.000
 PBV  H2   C4  C7  109.74  3.000
 PBV  H3   C4  C1  108.99  3.000
 PBV  H2   C4  C1  109.66  3.000
 PBV  C7   C4  C1  112.07  3.000
 PBV  H4   C5  C8  119.84  3.000
 PBV  H4   C5  C2  120.30  3.000
 PBV  C8   C5  C2  119.86  3.000
 PBV  N9   C6  N3  117.09  3.000
 PBV  N3   C6  C8  122.10  3.000
 PBV  N9   C6  C8  120.77  3.000
 PBV  H7   C7  H6  107.95  3.000
 PBV  H7   C7  H5  107.82  3.000
 PBV  H6   C7  H5  108.03  3.000
 PBV  H7   C7  C4  111.08  3.000
 PBV  H6   C7  C4  111.02  3.000
 PBV  H5   C7  C4  110.81  3.000
 PBV  H8   C8  C6  120.56  3.000
 PBV  H8   C8  C5  121.40  3.000
 PBV  C6   C8  C5  118.04  3.000
 PBV  C6   N3  C1  119.43  3.000
 PBV  H10  N9  H9  113.95  3.000
 PBV  H10  N9  C6  117.44  3.000
 PBV  H9   N9  C6  116.01  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
 PBV  CONST_01  C8  C5  C2  C1     0.00   0.0  0
 PBV  CONST_02  C8  C6  N3  C1     0.00   0.0  0
 PBV  CONST_03  C6  C8  C5  C2     0.00   0.0  0
 PBV  CONST_04  C6  N3  C1  C2     0.00   0.0  0
 PBV  CONST_05  N3  C6  C8  C5     0.00   0.0  0
 PBV  CONST_06  N3  C1  C2  C5     0.00   0.0  0
 PBV  CONST_07  N9  C6  N3  C1   180.00   0.0  0
 PBV  CONST_08  C5  C2  C1  C4   180.00   0.0  0
 PBV  CONST_09  C6  N3  C1  C4   180.00   0.0  0
 PBV  CONST_10  N9  C6  C8  C5   180.00   0.0  0
 PBV  CONST_11  H4  C5  C2  C1   180.00   0.0  0
 PBV  CONST_12  H8  C8  C5  C2   180.00   0.0  0
 PBV  CONST_13  H1  C2  C5  C8   180.00   0.0  0
 PBV  Var_01    C7  C4  C1  C2  -109.44  30.0  2
 PBV  Var_02    H5  C7  C4  C1  -178.21  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
 PBV  plan-1  C1   0.020
 PBV  plan-1  C2   0.020
 PBV  plan-1  C4   0.020
 PBV  plan-1  C5   0.020
 PBV  plan-1  C6   0.020
 PBV  plan-1  C8   0.020
 PBV  plan-1  N3   0.020
 PBV  plan-1  N9   0.020
 PBV  plan-1  H1   0.020
 PBV  plan-1  H4   0.020
 PBV  plan-1  H8   0.020
 PBV  plan-2  C6   0.020
 PBV  plan-2  N9   0.020
 PBV  plan-2  H9   0.020
 PBV  plan-2  H10  0.020

