# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 16:01:59 2021
#   Inital geometry file: a 49 line input string
#   Ligand name: (3S)-1-methyl-1,2,3,6-tetrahydropyridin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CC=C[C@H](O)C1
#
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
 RP7  RP7  (3S)-1-methyl-1,2,3,6-tetrahydropyridin-3-ol  ligand  19  8  .  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_RP7
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
 RP7  C01   C  CH3   0  -0.513  73.6034  42.2383  25.4432
 RP7  C03   C  CH2   0  -0.343  75.2736  42.4933  27.1725
 RP7  C04   C  C1    0  -0.239  76.4389  41.6586  26.7219
 RP7  C05   C  C1    0  -0.228  76.3101  40.3816  26.3764
 RP7  C06   C  CH1   0  -0.007  74.9994  39.6558  26.4526
 RP7  C08   C  CH2   0  -0.357  73.9447  40.5246  27.1455
 RP7  N02   N  NT    0  -0.406  73.9867  41.9337  26.8089
 RP7  O07   O  OH1   0  -0.671  74.6448  39.2716  25.1343
 RP7  H013  H  HCH3  0   0.226  72.6530  41.7538  25.2158
 RP7  H011  H  HCH3  0   0.223  73.4548  43.3150  25.3411
 RP7  H012  H  HCH3  0   0.202  74.3244  41.9271  24.6787
 RP7  H031  H  HCH2  0   0.245  75.3229  42.6182  28.2626
 RP7  H041  H  H     0   0.244  77.4142  42.1335  26.6954
 RP7  H051  H  H     0   0.244  77.1727  39.8168  26.0380
 RP7  H061  H  HCH1  0   0.213  75.1423  38.7567  27.0720
 RP7  H081  H  HCH2  0   0.243  72.9433  40.1327  26.9412
 RP7  H082  H  HCH2  0   0.234  74.0948  40.4367  28.2274
 RP7  H071  H  HOH1  0   0.446  73.8350  38.7534  25.1838
 RP7  H032  H  HCH2  0   0.245  75.3569  43.5014  26.7582

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
 RP7  O07  C06   single  1.418  0.020  1.418
 RP7  C01  N02   single  1.451  0.020  1.451
 RP7  C05  C06   single  1.500  0.020  1.500
 RP7  C05  C04   double  1.329  0.020  1.329
 RP7  C06  C08   single  1.532  0.020  1.532
 RP7  N02  C03   single  1.450  0.020  1.450
 RP7  N02  C08   single  1.449  0.020  1.449
 RP7  C04  C03   single  1.503  0.020  1.503
 RP7  C01  H013  single  0.970  0.020  1.090
 RP7  C01  H011  single  0.970  0.020  1.090
 RP7  C01  H012  single  0.970  0.020  1.090
 RP7  C03  H032  single  0.970  0.020  1.090
 RP7  C03  H031  single  0.970  0.020  1.090
 RP7  C04  H041  single  0.930  0.020  1.080
 RP7  C05  H051  single  0.930  0.020  1.080
 RP7  C06  H061  single  0.970  0.020  1.090
 RP7  C08  H081  single  0.970  0.020  1.090
 RP7  C08  H082  single  0.970  0.020  1.090
 RP7  O07  H071  single  0.850  0.020  0.980

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
 RP7  H012  C01  H011  107.72  3.000
 RP7  H012  C01  H013  107.56  3.000
 RP7  H011  C01  H013  107.46  3.000
 RP7  H012  C01  N02   115.03  3.000
 RP7  H011  C01  N02   109.34  3.000
 RP7  H013  C01  N02   109.47  3.000
 RP7  H031  C03  H032  105.54  3.000
 RP7  H031  C03  N02   109.43  3.000
 RP7  H032  C03  N02   109.19  3.000
 RP7  H031  C03  C04   109.02  3.000
 RP7  H032  C03  C04   109.85  3.000
 RP7  N02   C03  C04   113.50  3.000
 RP7  H041  C04  C05   120.08  3.000
 RP7  H041  C04  C03   117.47  3.000
 RP7  C05   C04  C03   122.45  3.000
 RP7  H051  C05  C06   117.29  3.000
 RP7  H051  C05  C04   120.27  3.000
 RP7  C06   C05  C04   122.43  3.000
 RP7  H061  C06  O07   109.52  3.000
 RP7  H061  C06  C08   107.34  3.000
 RP7  O07   C06  C08   113.69  3.000
 RP7  H061  C06  C05   108.07  3.000
 RP7  C08   C06  C05   110.49  3.000
 RP7  O07   C06  C05   107.60  3.000
 RP7  H082  C08  H081  106.32  3.000
 RP7  H082  C08  N02   107.66  3.000
 RP7  H081  C08  N02   109.35  3.000
 RP7  H082  C08  C06   107.86  3.000
 RP7  H081  C08  C06   110.02  3.000
 RP7  N02   C08  C06   115.23  3.000
 RP7  C08   N02  C03   110.05  3.000
 RP7  C08   N02  C01   114.52  3.000
 RP7  C03   N02  C01   112.93  3.000
 RP7  H071  O07  C06   107.96  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
 RP7  Var_01  C06   C08  N02  C03  -60.00  30.0  1
 RP7  Var_02  C06   C05  C04  C03   -2.15  30.0  1
 RP7  Var_03  C08   N02  C03  C04   47.26  30.0  1
 RP7  Var_04  N02   C03  C04  C05  -17.98  30.0  1
 RP7  Var_05  H013  C01  N02  C03  177.40  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 RP7  chir_01  C06  O07  C05  C08  negativ

