# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 04:54:09 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: ethyl (2S,3S)-2-fluoro-3-hydroxy-3-(pyridin-3-yl)propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@@H](F)[C@@H](O)c1cccnc1
#
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
 RJ7  RJ7  'ethyl (2S,3S)-2-fluoro-3-hydroxy-3-(pyridin-3-yl)propanoate'  ligand  27  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RJ7
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
 RJ7  C10  C  CR6   0   0.019  -1.7158  -0.0951  -0.2697
 RJ7  C13  C  CR16  0  -0.067  -4.2637  -0.5144   0.5940
 RJ7  C15  C  CR16  0  -0.096  -2.1037  -1.2134   0.4613
 RJ7  C01  C  CH3   0  -0.690   4.7520  -1.3419   0.5533
 RJ7  C02  C  CH2   0  -0.187   4.1191  -0.0885   0.0027
 RJ7  C04  C  C     0   0.530   1.9742   0.9133   0.0144
 RJ7  C06  C  CH1   0   0.105   0.5343   0.7072   0.4494
 RJ7  C08  C  CH1   0  -0.121  -0.2855   0.1077  -0.7041
 RJ7  C11  C  CR16  0  -0.185  -2.6911   0.8481  -0.5636
 RJ7  C12  C  CR16  0  -0.317  -3.9892   0.6371  -0.1278
 RJ7  N14  N  N     0  -0.399  -3.3423  -1.4259   0.8841
 RJ7  O03  O  O2    0  -0.444   2.7350  -0.0866   0.4032
 RJ7  O05  O  O     0  -0.439   2.3391   1.8664  -0.6215
 RJ7  O09  O  OH1   0  -0.643   0.3338  -1.0408  -1.2115
 RJ7  H1   H  HCR6  0   0.268  -5.2685  -0.7096   0.9514
 RJ7  H2   H  HCR6  0   0.252  -1.3826  -1.9828   0.7230
 RJ7  H3   H  HCH3  0   0.243   5.8063  -1.3573   0.2793
 RJ7  H4   H  HCH3  0   0.239   4.6894  -1.3780   1.6408
 RJ7  H5   H  HCH3  0   0.239   4.2867  -2.2389   0.1454
 RJ7  H6   H  HCH2  0   0.244   4.6084   0.8050   0.3941
 RJ7  H7   H  HCH2  0   0.243   4.1811  -0.0613  -1.0866
 RJ7  H8   H  HCH1  0   0.264   0.4857   0.0672   1.3355
 RJ7  H9   H  HCH1  0   0.287  -0.2758   0.8374  -1.5193
 RJ7  H10  H  HCR6  0   0.274  -2.4413   1.7319  -1.1378
 RJ7  H11  H  HCR6  0   0.276  -4.7755   1.3475  -0.3427
 RJ7  H12  H  HOH1  0   0.458   0.4201  -1.7139  -0.5277
 RJ7  F07  F  F     0  -0.353  -0.0030   1.9376   0.7644

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
 RJ7  O05  C04  double    1.202  0.020  1.202
 RJ7  C02  C01  single    1.508  0.020  1.508
 RJ7  C02  O03  single    1.441  0.020  1.441
 RJ7  C04  O03  single    1.315  0.020  1.315
 RJ7  C04  C06  single    1.518  0.020  1.518
 RJ7  C06  F07  single    1.379  0.020  1.379
 RJ7  C06  C08  single    1.537  0.020  1.537
 RJ7  O09  C08  single    1.400  0.020  1.400
 RJ7  C08  C10  single    1.508  0.020  1.508
 RJ7  C11  C10  aromatic  1.388  0.020  1.388
 RJ7  C11  C12  aromatic  1.385  0.020  1.385
 RJ7  C10  C15  aromatic  1.391  0.020  1.391
 RJ7  C12  C13  aromatic  1.387  0.020  1.387
 RJ7  C15  N14  aromatic  1.326  0.020  1.326
 RJ7  C13  N14  aromatic  1.328  0.020  1.328
 RJ7  C13  H1   single    0.930  0.020  1.080
 RJ7  C15  H2   single    0.930  0.020  1.080
 RJ7  C01  H3   single    0.970  0.020  1.090
 RJ7  C01  H4   single    0.970  0.020  1.090
 RJ7  C01  H5   single    0.970  0.020  1.090
 RJ7  C02  H6   single    0.970  0.020  1.090
 RJ7  C02  H7   single    0.970  0.020  1.090
 RJ7  C06  H8   single    0.970  0.020  1.090
 RJ7  C08  H9   single    0.970  0.020  1.090
 RJ7  C11  H10  single    0.930  0.020  1.080
 RJ7  C12  H11  single    0.930  0.020  1.080
 RJ7  O09  H12  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
 RJ7  C11  C10  C08  120.92  3.000
 RJ7  C11  C10  C15  117.48  3.000
 RJ7  C08  C10  C15  121.59  3.000
 RJ7  H1   C13  N14  116.58  3.000
 RJ7  H1   C13  C12  120.30  3.000
 RJ7  N14  C13  C12  123.12  3.000
 RJ7  H2   C15  N14  115.45  3.000
 RJ7  H2   C15  C10  120.71  3.000
 RJ7  N14  C15  C10  123.84  3.000
 RJ7  H5   C01  H4   108.77  3.000
 RJ7  H5   C01  H3   107.91  3.000
 RJ7  H4   C01  H3   107.83  3.000
 RJ7  H5   C01  C02  111.60  3.000
 RJ7  H4   C01  C02  111.57  3.000
 RJ7  H3   C01  C02  109.02  3.000
 RJ7  H7   C02  H6   108.18  3.000
 RJ7  H7   C02  O03  109.39  3.000
 RJ7  H6   C02  O03  109.26  3.000
 RJ7  H7   C02  C01  111.18  3.000
 RJ7  H6   C02  C01  111.18  3.000
 RJ7  O03  C02  C01  107.62  3.000
 RJ7  O05  C04  O03  125.69  3.000
 RJ7  O03  C04  C06  111.14  3.000
 RJ7  O05  C04  C06  123.15  3.000
 RJ7  H8   C06  F07  108.64  3.000
 RJ7  H8   C06  C08  110.86  3.000
 RJ7  F07  C06  C08  108.15  3.000
 RJ7  H8   C06  C04  110.70  3.000
 RJ7  C08  C06  C04  110.11  3.000
 RJ7  F07  C06  C04  108.29  3.000
 RJ7  H9   C08  O09  105.85  3.000
 RJ7  H9   C08  C06  107.12  3.000
 RJ7  O09  C08  C06  110.86  3.000
 RJ7  H9   C08  C10  108.22  3.000
 RJ7  O09  C08  C10  114.42  3.000
 RJ7  C06  C08  C10  110.01  3.000
 RJ7  H10  C11  C12  120.47  3.000
 RJ7  H10  C11  C10  120.30  3.000
 RJ7  C12  C11  C10  119.23  3.000
 RJ7  H11  C12  C11  121.25  3.000
 RJ7  H11  C12  C13  120.34  3.000
 RJ7  C11  C12  C13  118.40  3.000
 RJ7  C15  N14  C13  117.93  3.000
 RJ7  C04  O03  C02  118.33  3.000
 RJ7  H12  O09  C08  110.83  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
 RJ7  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 RJ7  CONST_02  C13  N14  C15  C10     0.00   0.0  0
 RJ7  CONST_03  C12  C11  C10  C15     0.00   0.0  0
 RJ7  CONST_04  C12  C13  N14  C15     0.00   0.0  0
 RJ7  CONST_05  N14  C15  C10  C11     0.00   0.0  0
 RJ7  CONST_06  N14  C13  C12  C11     0.00   0.0  0
 RJ7  CONST_07  C12  C11  C10  C08   180.00   0.0  0
 RJ7  CONST_08  N14  C15  C10  C08   180.00   0.0  0
 RJ7  CONST_09  H11  C12  C11  C10   180.00   0.0  0
 RJ7  CONST_10  H10  C11  C12  C13   180.00   0.0  0
 RJ7  CONST_11  H2   C15  N14  C13   180.00   0.0  0
 RJ7  CONST_12  H1   C13  N14  C15   180.00   0.0  0
 RJ7  Var_01    O05  C04  O03  C02    -2.48  30.0  1
 RJ7  Var_02    H6   C02  O03  C04    60.15  30.0  1
 RJ7  Var_03    H3   C01  C02  O03  -178.93  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
 RJ7  chir_01  C06  C04  F07  C08  negativ
 RJ7  chir_02  C08  O09  C06  C10  positiv

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
 RJ7  plan-1  C10  0.020
 RJ7  plan-1  C13  0.020
 RJ7  plan-1  C15  0.020
 RJ7  plan-1  C08  0.020
 RJ7  plan-1  C11  0.020
 RJ7  plan-1  C12  0.020
 RJ7  plan-1  N14  0.020
 RJ7  plan-1  H1   0.020
 RJ7  plan-1  H2   0.020
 RJ7  plan-1  H10  0.020
 RJ7  plan-1  H11  0.020
 RJ7  plan-2  C04  0.020
 RJ7  plan-2  C06  0.020
 RJ7  plan-2  O03  0.020
 RJ7  plan-2  O05  0.020

