# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 12:07:14 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: N-[(2S)-1-hydroxypropan-2-yl]butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=O)N[C@@H](C)CO
#
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
 K6V  K6V  N-[(2S)-1-hydroxypropan-2-yl]butanamide  ligand  25  10  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_K6V
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
 K6V  C02   C  CH2   0  -0.160   2.8600  -0.5081  -0.5962
 K6V  C03   C  CH1   0  -0.115   1.7898   0.5106  -0.2424
 K6V  C04   C  CH3   0  -0.651   2.1741   1.3870   0.9459
 K6V  C08   C  CH2   0  -0.568  -1.8369  -0.6256  -0.1232
 K6V  C09   C  CH2   0  -0.420  -3.1333   0.1354   0.1218
 K6V  C10   C  CH3   0  -0.664  -4.3112  -0.8038   0.3355
 K6V  N05   N  NH1   0  -0.631   0.5289  -0.1695  -0.0127
 K6V  O01   O  OH1   0  -0.673   3.0412  -1.3834   0.4950
 K6V  O07   O  O     0  -0.510  -0.7968   1.3146  -1.0793
 K6V  H021  H  HCH2  0   0.215   2.5500  -1.0478  -1.4988
 K6V  H022  H  HCH2  0   0.204   3.7839   0.0306  -0.8420
 K6V  H031  H  HCH1  0   0.252   1.6630   1.1469  -1.1197
 K6V  H043  H  HCH3  0   0.227   2.2607   0.8043   1.8629
 K6V  H041  H  HCH3  0   0.226   3.1297   1.8818   0.7669
 K6V  H042  H  HCH3  0   0.235   1.4218   2.1591   1.1063
 K6V  H082  H  HCH2  0   0.263  -1.9679  -1.3015  -0.9760
 K6V  H081  H  HCH2  0   0.245  -1.6090  -1.2673   0.7323
 K6V  H091  H  HCH2  0   0.224  -3.0178   0.7862   0.9927
 K6V  H092  H  HCH2  0   0.225  -3.3339   0.7906  -0.7273
 K6V  H102  H  HCH3  0   0.219  -4.4634  -1.4484  -0.5326
 K6V  H101  H  HCH3  0   0.219  -4.1557  -1.4501   1.2011
 K6V  H103  H  HCH3  0   0.231  -5.2348  -0.2483   0.5002
 K6V  H051  H  HNH1  0   0.391   0.5552  -1.0049   0.5509
 K6V  H011  H  HOH1  0   0.460   3.5646  -2.1331   0.1997
 K6V  C06   C  C     0   0.559  -0.6622   0.2758  -0.4437

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
 K6V  C02  C03   single  1.519  0.020  1.519
 K6V  C02  O01   single  1.411  0.020  1.411
 K6V  C03  C04   single  1.526  0.020  1.526
 K6V  C03  N05   single  1.451  0.020  1.451
 K6V  O07  C06   double  1.225  0.020  1.225
 K6V  C06  N05   single  1.343  0.020  1.343
 K6V  C06  C08   single  1.515  0.020  1.515
 K6V  C08  C09   single  1.523  0.020  1.523
 K6V  C09  C10   single  1.522  0.020  1.522
 K6V  C02  H021  single  0.970  0.020  1.090
 K6V  C02  H022  single  0.970  0.020  1.090
 K6V  C03  H031  single  0.970  0.020  1.090
 K6V  C04  H043  single  0.970  0.020  1.090
 K6V  C04  H041  single  0.970  0.020  1.090
 K6V  C04  H042  single  0.970  0.020  1.090
 K6V  C08  H082  single  0.970  0.020  1.090
 K6V  C08  H081  single  0.970  0.020  1.090
 K6V  C09  H091  single  0.970  0.020  1.090
 K6V  C09  H092  single  0.970  0.020  1.090
 K6V  C10  H102  single  0.970  0.020  1.090
 K6V  C10  H101  single  0.970  0.020  1.090
 K6V  C10  H103  single  0.970  0.020  1.090
 K6V  N05  H051  single  0.860  0.020  1.020
 K6V  O01  H011  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
 K6V  H022  C02  H021  107.18  3.000
 K6V  H022  C02  O01   111.70  3.000
 K6V  H021  C02  O01   111.58  3.000
 K6V  H022  C02  C03   108.43  3.000
 K6V  H021  C02  C03   108.82  3.000
 K6V  O01   C02  C03   109.05  3.000
 K6V  H031  C03  N05   107.43  3.000
 K6V  H031  C03  C04   108.69  3.000
 K6V  N05   C03  C04   111.40  3.000
 K6V  H031  C03  C02   106.60  3.000
 K6V  N05   C03  C02   109.56  3.000
 K6V  C04   C03  C02   112.90  3.000
 K6V  H042  C04  H041  107.91  3.000
 K6V  H042  C04  H043  108.04  3.000
 K6V  H041  C04  H043  108.12  3.000
 K6V  H042  C04  C03   110.34  3.000
 K6V  H041  C04  C03   110.69  3.000
 K6V  H043  C04  C03   111.61  3.000
 K6V  H081  C08  H082  105.78  3.000
 K6V  H081  C08  C09   110.17  3.000
 K6V  H082  C08  C09   109.37  3.000
 K6V  H081  C08  C06   110.67  3.000
 K6V  H082  C08  C06   107.16  3.000
 K6V  C09   C08  C06   113.37  3.000
 K6V  H092  C09  H091  106.37  3.000
 K6V  H092  C09  C10   109.73  3.000
 K6V  H091  C09  C10   109.71  3.000
 K6V  H092  C09  C08   109.35  3.000
 K6V  H091  C09  C08   109.61  3.000
 K6V  C10   C09  C08   111.91  3.000
 K6V  H103  C10  H101  107.62  3.000
 K6V  H103  C10  H102  107.62  3.000
 K6V  H101  C10  H102  107.51  3.000
 K6V  H103  C10  C09   111.26  3.000
 K6V  H101  C10  C09   111.51  3.000
 K6V  H102  C10  C09   111.14  3.000
 K6V  H051  N05  C06   118.52  3.000
 K6V  H051  N05  C03   117.01  3.000
 K6V  C06   N05  C03   124.38  3.000
 K6V  H011  O01  C02   108.44  3.000
 K6V  O07   C06  N05   123.03  3.000
 K6V  N05   C06  C08   115.00  3.000
 K6V  O07   C06  C08   121.94  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
 K6V  CONST_01  O07   C06  N05  C03    0.00   0.0  0
 K6V  CONST_02  C08   C06  N05  C03  180.00   0.0  0
 K6V  CONST_03  H051  N05  C06  C08    0.00   0.0  0
 K6V  Var_01    C10   C09  C08  C06  175.66  30.0  3
 K6V  Var_02    O07   C06  C08  C09  -34.30  30.0  1
 K6V  Var_03    H102  C10  C09  C08  -59.54  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
 K6V  chir_01  C03  C02  C04  N05  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
 K6V  plan-1  C03   0.020
 K6V  plan-1  C08   0.020
 K6V  plan-1  N05   0.020
 K6V  plan-1  O07   0.020
 K6V  plan-1  H051  0.020
 K6V  plan-1  C06   0.020

