# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 24 14:29:19 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  29  16  .  2022-03-23  2022-11-17
;
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  -2.1711  -1.3461   0.1446
 QAC  C2   C  CR16  0  -0.270  -3.4811  -0.9286  -0.0076
 QAC  C3   C  CR6   0   0.074  -3.7818   0.4215  -0.1842
 QAC  C4   C  CH2   0  -0.213  -5.2029   0.8679  -0.3794
 QAC  O1   O  OH1   0  -0.666  -6.0081   0.3029   0.6298
 QAC  C5   C  CR16  0  -0.289  -2.7385   1.3391  -0.1900
 QAC  C6   C  CR16  0  -0.276  -1.4222   0.9232  -0.0485
 QAC  C7   C  CR6   0  -0.049  -1.1233  -0.4264   0.1126
 QAC  C8   C  C     0   0.534   0.2710  -0.9346   0.2915
 QAC  O2   O  O     0  -0.488   0.4877  -1.9983   0.8567
 QAC  N1   N  NH1   0  -0.660   1.2507  -0.1541  -0.1976
 QAC  C9   C  CH2   0  -0.244   2.6511  -0.5094  -0.1241
 QAC  C10  C  CH2   0  -0.613   3.4982   0.7510  -0.1073
 QAC  C11  C  C     0   0.556   4.9697   0.4556  -0.0346
 QAC  O3   O  O     0  -0.443   5.4501  -0.6460   0.0598
 QAC  H1   H  HCR6  0   0.258  -1.9581  -2.3981   0.2795
 QAC  H2   H  HCR6  0   0.257  -4.2753  -1.6639   0.0106
 QAC  H3   H  HCH2  0   0.215  -5.2442   1.9642  -0.3703
 QAC  H4   H  HCH2  0   0.221  -5.5354   0.5501  -1.3762
 QAC  H5   H  HOH1  0   0.459  -6.9280   0.4595   0.3974
 QAC  H6   H  HCR6  0   0.260  -2.9506   2.3954  -0.3014
 QAC  H7   H  HCR6  0   0.257  -0.6422   1.6739  -0.0345
 QAC  H8   H  HNH1  0   0.406   1.0030   0.6092  -0.8068
 QAC  H9   H  HCH2  0   0.255   2.8125  -1.0870   0.7840
 QAC  H10  H  HCH2  0   0.247   2.9300  -1.1464  -0.9679
 QAC  H11  H  HCH2  0   0.288   3.3125   1.3614  -0.9963
 QAC  H12  H  HCH2  0   0.294   3.2298   1.3784   0.7478
 QAC  OXT  O  OH1   0  -0.594   5.6953   1.5664  -0.0852
 QAC  HXT  H  HOH1  0   0.481   6.6383   1.3498  -0.0350

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  1.383  0.020  1.383
 QAC  C1   C7   aromatic  1.395  0.020  1.395
 QAC  C2   C3   aromatic  1.394  0.020  1.394
 QAC  C3   C4   single    1.502  0.020  1.502
 QAC  C3   C5   aromatic  1.389  0.020  1.389
 QAC  C4   O1   single    1.409  0.020  1.409
 QAC  C5   C6   aromatic  1.388  0.020  1.388
 QAC  C6   C7   aromatic  1.392  0.020  1.392
 QAC  C7   C8   single    1.495  0.020  1.495
 QAC  C8   N1   single    1.345  0.020  1.345
 QAC  C8   O2   double    1.224  0.020  1.224
 QAC  N1   C9   single    1.447  0.020  1.447
 QAC  C9   C10  single    1.519  0.020  1.519
 QAC  C10  C11  single    1.503  0.020  1.503
 QAC  C11  O3   double    1.206  0.020  1.206
 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  single    1.328  0.020  1.328
 QAC  OXT  HXT  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
 QAC  H1   C1   C7   119.75  3.000
 QAC  H1   C1   C2   119.58  3.000
 QAC  C7   C1   C2   120.66  3.000
 QAC  H2   C2   C3   120.11  3.000
 QAC  H2   C2   C1   119.21  3.000
 QAC  C3   C2   C1   120.68  3.000
 QAC  C5   C3   C4   120.90  3.000
 QAC  C5   C3   C2   118.56  3.000
 QAC  C4   C3   C2   120.54  3.000
 QAC  H4   C4   H3   106.58  3.000
 QAC  H4   C4   O1   111.17  3.000
 QAC  H3   C4   O1   111.92  3.000
 QAC  H4   C4   C3   108.57  3.000
 QAC  H3   C4   C3   109.35  3.000
 QAC  O1   C4   C3   109.17  3.000
 QAC  H5   O1   C4   107.95  3.000
 QAC  H6   C5   C6   119.25  3.000
 QAC  H6   C5   C3   119.83  3.000
 QAC  C6   C5   C3   120.92  3.000
 QAC  H7   C6   C7   121.08  3.000
 QAC  H7   C6   C5   118.48  3.000
 QAC  C7   C6   C5   120.41  3.000
 QAC  C8   C7   C6   122.95  3.000
 QAC  C8   C7   C1   118.28  3.000
 QAC  C6   C7   C1   118.74  3.000
 QAC  N1   C8   O2   122.92  3.000
 QAC  O2   C8   C7   121.06  3.000
 QAC  N1   C8   C7   116.02  3.000
 QAC  H8   N1   C9   117.05  3.000
 QAC  H8   N1   C8   118.72  3.000
 QAC  C9   N1   C8   122.98  3.000
 QAC  H10  C9   H9   107.27  3.000
 QAC  H10  C9   C10  110.47  3.000
 QAC  H9   C9   C10  110.40  3.000
 QAC  H10  C9   N1   110.54  3.000
 QAC  H9   C9   N1   108.44  3.000
 QAC  C10  C9   N1   109.68  3.000
 QAC  H12  C10  H11  105.88  3.000
 QAC  H12  C10  C11  108.37  3.000
 QAC  H11  C10  C11  108.37  3.000
 QAC  H12  C10  C9   110.35  3.000
 QAC  H11  C10  C9   111.06  3.000
 QAC  C11  C10  C9   112.56  3.000
 QAC  OXT  C11  O3   123.35  3.000
 QAC  OXT  C11  C10  111.64  3.000
 QAC  O3   C11  C10  125.01  3.000
 QAC  HXT  OXT  C11  110.05  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  CONST_18  HXT  OXT  C11  C10   180.00   0.0  0
 QAC  Var_01    N1   C8   C7   C1    157.42  30.0  2
 QAC  Var_02    O1   C4   C3   C2     50.04  30.0  2
 QAC  Var_03    C10  C9   N1   C8   -152.52  30.0  3
 QAC  Var_04    C11  C10  C9   N1   -179.88  30.0  3
 QAC  Var_05    O3   C11  C10  C9     -3.08  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
 QAC  plan-3  HXT  0.020

