# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:46:31 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: N-[4-(hydroxymethyl)benzoyl]-beta-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(cc1)C(=O)NCCC(O)=O
#
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
 QAC  QAC  N-[4-(hydroxymethyl)benzoyl]-beta-alanine  L-peptide  28  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QAC
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
 QAC  C1   C  CR16   0  -0.256  -2.1659  -1.3495   0.1672
 QAC  C2   C  CR16   0  -0.284  -3.4783  -0.9361   0.0001
 QAC  C3   C  CR6    0   0.046  -3.7847   0.4164  -0.1245
 QAC  C4   C  CH2    0  -0.187  -5.1906   0.8963  -0.3523
 QAC  O1   O  OH1    0  -0.666  -6.1110  -0.0430   0.1415
 QAC  C5   C  CR16   0  -0.278  -2.7443   1.3401  -0.0722
 QAC  C6   C  CR16   0  -0.280  -1.4307   0.9274   0.0769
 QAC  C7   C  CR6    0  -0.048  -1.1237  -0.4273   0.1913
 QAC  C8   C  C      0   0.528   0.2720  -0.9295   0.3803
 QAC  O2   O  O      0  -0.499   0.4887  -1.9996   0.9380
 QAC  N1   N  NH1    0  -0.653   1.2508  -0.1455  -0.0917
 QAC  C9   C  CH2    0  -0.235   2.6608  -0.4689   0.0325
 QAC  C10  C  CH2    0  -0.634   3.5036   0.7578  -0.2626
 QAC  C11  C  C      0   0.422   5.0216   0.5381  -0.1291
 QAC  O3   O  O      0  -0.606   5.4165  -0.6196   0.1090
 QAC  H1   H  HCR6   0   0.256  -1.9510  -2.4052   0.2695
 QAC  H2   H  HCR6   0   0.257  -4.2634  -1.6790  -0.0306
 QAC  H3   H  HCH2   0   0.215  -5.3147   1.8781   0.1227
 QAC  H4   H  HCH2   0   0.227  -5.3258   1.0590  -1.4300
 QAC  H5   H  HOH1   0   0.462  -6.9858   0.2014  -0.1734
 QAC  H6   H  HCR6   0   0.257  -2.9598   2.4000  -0.1402
 QAC  H7   H  HCR6   0   0.256  -0.6555   1.6812   0.1351
 QAC  H8   H  HNH1   0   0.402   1.0081   0.6444  -0.6669
 QAC  H9   H  HCH2   0   0.230   2.8523  -0.8276   1.0441
 QAC  H10  H  HCH2   0   0.225   2.9247  -1.2835  -0.6473
 QAC  H11  H  HCH2   0   0.236   3.2991   1.1106  -1.2803
 QAC  H12  H  HCH2   0   0.235   3.2056   1.5791   0.3974
 QAC  OXT  O  OC    -1  -0.625   5.7319   1.5522  -0.2795

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
 QAC  C1   C2   aromatic  1.386  0.020  1.386
 QAC  C1   C7   aromatic  1.392  0.020  1.392
 QAC  C2   C3   aromatic  1.392  0.020  1.392
 QAC  C3   C4   single    1.503  0.020  1.503
 QAC  C3   C5   aromatic  1.392  0.020  1.392
 QAC  C4   O1   single    1.405  0.020  1.405
 QAC  C5   C6   aromatic  1.385  0.020  1.385
 QAC  C6   C7   aromatic  1.394  0.020  1.394
 QAC  C7   C8   single    1.495  0.020  1.495
 QAC  C8   N1   single    1.340  0.020  1.340
 QAC  C8   O2   double    1.226  0.020  1.226
 QAC  N1   C9   single    1.452  0.020  1.452
 QAC  C9   C10  single    1.517  0.020  1.517
 QAC  C10  C11  single    1.540  0.020  1.540
 QAC  C11  O3   deloc     1.246  0.020  1.246
 QAC  C1   H1   single    0.930  0.020  1.080
 QAC  C2   H2   single    0.930  0.020  1.080
 QAC  C4   H3   single    0.970  0.020  1.090
 QAC  C4   H4   single    0.970  0.020  1.090
 QAC  O1   H5   single    0.850  0.020  0.980
 QAC  C5   H6   single    0.930  0.020  1.080
 QAC  C6   H7   single    0.930  0.020  1.080
 QAC  N1   H8   single    0.860  0.020  1.020
 QAC  C9   H9   single    0.970  0.020  1.090
 QAC  C9   H10  single    0.970  0.020  1.090
 QAC  C10  H11  single    0.970  0.020  1.090
 QAC  C10  H12  single    0.970  0.020  1.090
 QAC  C11  OXT  deloc     1.247  0.020  1.247

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
 QAC  H1   C1   C7   119.74  3.000
 QAC  H1   C1   C2   119.36  3.000
 QAC  C7   C1   C2   120.89  3.000
 QAC  H2   C2   C3   120.34  3.000
 QAC  H2   C2   C1   119.07  3.000
 QAC  C3   C2   C1   120.59  3.000
 QAC  C5   C3   C4   119.53  3.000
 QAC  C5   C3   C2   118.47  3.000
 QAC  C4   C3   C2   121.98  3.000
 QAC  H4   C4   H3   106.15  3.000
 QAC  H4   C4   O1   111.30  3.000
 QAC  H3   C4   O1   111.83  3.000
 QAC  H4   C4   C3   108.13  3.000
 QAC  H3   C4   C3   109.01  3.000
 QAC  O1   C4   C3   110.25  3.000
 QAC  H5   O1   C4   108.13  3.000
 QAC  H6   C5   C6   119.13  3.000
 QAC  H6   C5   C3   119.87  3.000
 QAC  C6   C5   C3   121.00  3.000
 QAC  H7   C6   C7   120.97  3.000
 QAC  H7   C6   C5   118.51  3.000
 QAC  C7   C6   C5   120.49  3.000
 QAC  C8   C7   C6   122.85  3.000
 QAC  C8   C7   C1   118.59  3.000
 QAC  C6   C7   C1   118.53  3.000
 QAC  N1   C8   O2   122.81  3.000
 QAC  O2   C8   C7   121.04  3.000
 QAC  N1   C8   C7   116.16  3.000
 QAC  H8   N1   C9   117.23  3.000
 QAC  H8   N1   C8   118.97  3.000
 QAC  C9   N1   C8   123.29  3.000
 QAC  H10  C9   H9   106.82  3.000
 QAC  H10  C9   C10  110.33  3.000
 QAC  H9   C9   C10  110.42  3.000
 QAC  H10  C9   N1   110.31  3.000
 QAC  H9   C9   N1   108.86  3.000
 QAC  C10  C9   N1   110.04  3.000
 QAC  H12  C10  H11  105.51  3.000
 QAC  H12  C10  C11  108.86  3.000
 QAC  H11  C10  C11  108.08  3.000
 QAC  H12  C10  C9   109.76  3.000
 QAC  H11  C10  C9   109.69  3.000
 QAC  C11  C10  C9   114.55  3.000
 QAC  OXT  C11  O3   126.73  3.000
 QAC  OXT  C11  C10  115.79  3.000
 QAC  O3   C11  C10  117.49  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
 QAC  CONST_01  C5   C3   C2   C1     0.00   0.0  0
 QAC  CONST_02  C5   C6   C7   C1     0.00   0.0  0
 QAC  CONST_03  C6   C7   C1   C2     0.00   0.0  0
 QAC  CONST_04  C6   C5   C3   C2     0.00   0.0  0
 QAC  CONST_05  C7   C1   C2   C3     0.00   0.0  0
 QAC  CONST_06  C7   C6   C5   C3     0.00   0.0  0
 QAC  CONST_07  C4   C3   C2   C1   180.00   0.0  0
 QAC  CONST_08  C8   C7   C1   C2   180.00   0.0  0
 QAC  CONST_09  C6   C5   C3   C4   180.00   0.0  0
 QAC  CONST_10  C8   C7   C6   C5   180.00   0.0  0
 QAC  CONST_11  H7   C6   C7   C1   180.00   0.0  0
 QAC  CONST_12  H6   C5   C3   C2   180.00   0.0  0
 QAC  CONST_13  H1   C1   C2   C3   180.00   0.0  0
 QAC  CONST_14  H2   C2   C3   C5   180.00   0.0  0
 QAC  CONST_15  C9   N1   C8   C7   180.00   0.0  0
 QAC  CONST_16  H8   N1   C8   C7     0.00   0.0  0
 QAC  CONST_17  C9   N1   C8   O2     0.00   0.0  0
 QAC  Var_01    N1   C8   C7   C1   155.57  30.0  2
 QAC  Var_02    O1   C4   C3   C2    25.19  30.0  2
 QAC  Var_03    C10  C9   N1   C8  -165.19  30.0  3
 QAC  Var_04    C11  C10  C9   N1   178.69  30.0  3
 QAC  Var_05    O3   C11  C10  C9     4.89  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
 QAC  plan-1  C1   0.020
 QAC  plan-1  C2   0.020
 QAC  plan-1  C3   0.020
 QAC  plan-1  C4   0.020
 QAC  plan-1  C5   0.020
 QAC  plan-1  C6   0.020
 QAC  plan-1  C7   0.020
 QAC  plan-1  C8   0.020
 QAC  plan-1  H1   0.020
 QAC  plan-1  H2   0.020
 QAC  plan-1  H6   0.020
 QAC  plan-1  H7   0.020
 QAC  plan-2  C7   0.020
 QAC  plan-2  C8   0.020
 QAC  plan-2  O2   0.020
 QAC  plan-2  N1   0.020
 QAC  plan-2  C9   0.020
 QAC  plan-2  H8   0.020
 QAC  plan-3  C10  0.020
 QAC  plan-3  C11  0.020
 QAC  plan-3  O3   0.020
 QAC  plan-3  OXT  0.020

