# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 03:27:25 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CO)Nc1ncc(Cl)cc1F
#
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
 O0G  O0G  (2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol  ligand  23  13  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O0G
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
 O0G  N1   N   N     0  -0.463   0.2666   1.0646   0.3052
 O0G  C4   C   CR16  0  -0.043   1.5879   1.2097   0.2984
 O0G  C5   C   CR6   0  -0.136   2.4505   0.1581   0.0822
 O0G  C6   C   CR16  0  -0.246   1.9198  -1.1139  -0.1388
 O0G  C7   C   CR6   0   0.391   0.5624  -1.2401  -0.1223
 O0G  N    N   NH1   0  -0.667  -1.6192  -0.2781   0.1621
 O0G  C    C   CH3   0  -0.659  -2.7206   1.4598  -1.2056
 O0G  C1   C   CH1   0  -0.113  -2.5358   0.8475   0.1807
 O0G  C2   C   CH2   0  -0.161  -3.8464   0.4010   0.8044
 O0G  C3   C   CR6   0   0.400  -0.2763  -0.1292   0.1077
 O0G  F    F   F     0  -0.307  -0.0103  -2.4373  -0.3271
 O0G  CL   CL  CL    0  -0.128   4.1619   0.4008   0.0781
 O0G  H1   H   HCR6  0   0.279   1.9687   2.2102   0.4682
 O0G  H2   H   HCR6  0   0.311   2.5519  -1.9738  -0.3183
 O0G  H3   H   HNH1  0   0.390  -1.9998  -1.1479  -0.1760
 O0G  H4   H   HCH3  0   0.236  -1.7660   1.8019  -1.6050
 O0G  H5   H   HCH3  0   0.227  -3.1431   0.7382  -1.9050
 O0G  H6   H   HCH3  0   0.227  -3.3894   2.3209  -1.1601
 O0G  H7   H   HOH1  0   0.460  -5.1679  -0.9831   0.4763
 O0G  H8   H   HCH1  0   0.254  -2.1175   1.6051   0.8454
 O0G  H9   H   HCH2  0   0.206  -4.5102   1.2716   0.8747
 O0G  H10  H   HCH2  0   0.215  -3.6533   0.0556   1.8271
 O0G  O    O   OH1   0  -0.673  -4.4079  -0.6221   0.0120

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
 O0G  CL  C5   single    1.729  0.020  1.729
 O0G  C5  C6   aromatic  1.396  0.020  1.396
 O0G  C5  C4   aromatic  1.377  0.020  1.377
 O0G  C6  C7   aromatic  1.363  0.020  1.363
 O0G  C4  N1   aromatic  1.329  0.020  1.329
 O0G  C7  F    single    1.343  0.020  1.343
 O0G  C7  C3   aromatic  1.411  0.020  1.411
 O0G  N1  C3   aromatic  1.326  0.020  1.326
 O0G  C3  N    single    1.352  0.020  1.352
 O0G  N   C1   single    1.452  0.020  1.452
 O0G  C1  C    single    1.527  0.020  1.527
 O0G  C1  C2   single    1.519  0.020  1.519
 O0G  O   C2   single    1.411  0.020  1.411
 O0G  C4  H1   single    0.930  0.020  1.080
 O0G  C6  H2   single    0.930  0.020  1.080
 O0G  N   H3   single    0.890  0.020  1.040
 O0G  C   H4   single    0.970  0.020  1.090
 O0G  C   H5   single    0.970  0.020  1.090
 O0G  C   H6   single    0.970  0.020  1.090
 O0G  O   H7   single    0.850  0.020  0.980
 O0G  C1  H8   single    0.970  0.020  1.090
 O0G  C2  H9   single    0.970  0.020  1.090
 O0G  C2  H10  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
 O0G  C3   N1  C4  120.29  3.000
 O0G  H1   C4  C5  120.63  3.000
 O0G  H1   C4  N1  116.68  3.000
 O0G  C5   C4  N1  122.69  3.000
 O0G  CL   C5  C6  120.26  3.000
 O0G  C6   C5  C4  118.85  3.000
 O0G  CL   C5  C4  120.89  3.000
 O0G  H2   C6  C7  120.66  3.000
 O0G  H2   C6  C5  121.89  3.000
 O0G  C7   C6  C5  117.45  3.000
 O0G  F    C7  C3  118.25  3.000
 O0G  C3   C7  C6  121.40  3.000
 O0G  F    C7  C6  120.35  3.000
 O0G  H3   N   C3  117.17  3.000
 O0G  H3   N   C1  115.79  3.000
 O0G  C3   N   C1  122.83  3.000
 O0G  H6   C   H5  108.15  3.000
 O0G  H6   C   H4  107.72  3.000
 O0G  H5   C   H4  108.19  3.000
 O0G  H6   C   C1  110.66  3.000
 O0G  H5   C   C1  111.35  3.000
 O0G  H4   C   C1  110.65  3.000
 O0G  H8   C1  C2  106.54  3.000
 O0G  H8   C1  C   108.73  3.000
 O0G  C2   C1  C   112.73  3.000
 O0G  H8   C1  N   107.70  3.000
 O0G  C2   C1  N   108.79  3.000
 O0G  C    C1  N   112.07  3.000
 O0G  H10  C2  H9  107.26  3.000
 O0G  H10  C2  C1  108.89  3.000
 O0G  H9   C2  C1  108.37  3.000
 O0G  H10  C2  O   111.44  3.000
 O0G  H9   C2  O   111.76  3.000
 O0G  C1   C2  O   109.03  3.000
 O0G  N    C3  C7  120.68  3.000
 O0G  N    C3  N1  119.98  3.000
 O0G  C7   C3  N1  119.32  3.000
 O0G  H7   O   C2  108.41  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
 O0G  CONST_01  C6  C5  C4  N1    0.00  0.0  0
 O0G  CONST_02  C6  C7  C3  N1    0.00  0.0  0
 O0G  CONST_03  C7  C6  C5  C4    0.00  0.0  0
 O0G  CONST_04  C7  C3  N1  C4    0.00  0.0  0
 O0G  CONST_05  C3  C7  C6  C5    0.00  0.0  0
 O0G  CONST_06  C3  N1  C4  C5    0.00  0.0  0
 O0G  CONST_07  CL  C5  C4  N1  180.00  0.0  0
 O0G  CONST_08  F   C7  C3  N1  180.00  0.0  0
 O0G  CONST_09  N   C3  N1  C4  180.00  0.0  0
 O0G  CONST_10  F   C7  C6  C5  180.00  0.0  0
 O0G  CONST_11  N   C3  C7  C6  180.00  0.0  0
 O0G  CONST_12  CL  C5  C6  C7  180.00  0.0  0
 O0G  CONST_13  H2  C6  C5  C4  180.00  0.0  0
 O0G  CONST_14  H1  C4  C5  C6  180.00  0.0  0
 O0G  CONST_15  C1  N   C3  N1    0.00  0.0  0
 O0G  CONST_16  C1  N   C3  C7  180.00  0.0  0
 O0G  CONST_17  H3  N   C3  N1  180.00  0.0  0

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
 O0G  chir_01  C1  N  C  C2  negativ

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
 O0G  plan-1  N1  0.020
 O0G  plan-1  C4  0.020
 O0G  plan-1  C5  0.020
 O0G  plan-1  C6  0.020
 O0G  plan-1  C7  0.020
 O0G  plan-1  N   0.020
 O0G  plan-1  C3  0.020
 O0G  plan-1  F   0.020
 O0G  plan-1  CL  0.020
 O0G  plan-1  H1  0.020
 O0G  plan-1  H2  0.020
 O0G  plan-2  N   0.020
 O0G  plan-2  C1  0.020
 O0G  plan-2  C3  0.020
 O0G  plan-2  H3  0.020

