# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 18:45:59 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: N-(phenylcarbonyl)-beta-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCNC(=O)c1ccccc1
#
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
 BYA  BYA  N-(phenylcarbonyl)-beta-alanine  ligand  24  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BYA
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
 BYA  C2   C  C      0   0.422  -4.1692   0.3472  -0.0652
 BYA  C4   C  CH2    0  -0.633  -2.6782   0.7322  -0.1005
 BYA  C5   C  CH2    0  -0.236  -1.7280  -0.4449   0.0021
 BYA  N6   N  NH1    0  -0.651  -0.3496   0.0110  -0.0431
 BYA  C7   C  C      0   0.529   0.6855  -0.7835   0.2624
 BYA  C9   C  CR6    0  -0.033   2.0480  -0.1757   0.1396
 BYA  C14  C  CR16   0  -0.271   3.1282  -1.0253  -0.0912
 BYA  C13  C  CR16   0  -0.242   4.4111  -0.5141  -0.2099
 BYA  C12  C  CR16   0  -0.253   4.6330   0.8510  -0.0779
 BYA  C11  C  CR16   0  -0.241   3.5647   1.7017   0.1716
 BYA  C10  C  CR16   0  -0.293   2.2782   1.1921   0.2774
 BYA  O8   O  O      0  -0.497   0.5452  -1.9467   0.6220
 BYA  O3   O  OC    -1  -0.625  -4.9767   1.2950  -0.1349
 BYA  O1   O  O      0  -0.606  -4.4483  -0.8638   0.0284
 BYA  H4   H  HCH2   0   0.234  -2.4899   1.2865  -1.0271
 BYA  H4A  H  HCH2   0   0.237  -2.4813   1.4402   0.7114
 BYA  H5   H  HCH2   0   0.230  -1.8900  -0.9811   0.9371
 BYA  H5A  H  HCH2   0   0.225  -1.9151  -1.1570  -0.8062
 BYA  HN6  H  HNH1   0   0.402  -0.1693   0.8963  -0.4880
 BYA  H14  H  HCR6   0   0.258   2.9634  -2.0905  -0.1856
 BYA  H13  H  HCR6   0   0.262   5.2401  -1.1825  -0.4025
 BYA  H12  H  HCR6   0   0.263   5.6357   1.2492  -0.1645
 BYA  H11  H  HCR6   0   0.263   3.7312   2.7643   0.2897
 BYA  H10  H  HCR6   0   0.258   1.4645   1.8735   0.4927

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
 BYA  O1   C2   deloc     1.246  0.020  1.246
 BYA  C4   C2   single    1.540  0.020  1.540
 BYA  C2   O3   deloc     1.247  0.020  1.247
 BYA  C5   C4   single    1.516  0.020  1.516
 BYA  C4   H4   single    0.970  0.020  1.090
 BYA  C4   H4A  single    0.970  0.020  1.090
 BYA  N6   C5   single    1.453  0.020  1.453
 BYA  C5   H5   single    0.970  0.020  1.090
 BYA  C5   H5A  single    0.970  0.020  1.090
 BYA  C7   N6   single    1.340  0.020  1.340
 BYA  N6   HN6  single    0.860  0.020  1.020
 BYA  C9   C7   single    1.497  0.020  1.497
 BYA  C7   O8   double    1.226  0.020  1.226
 BYA  C10  C9   aromatic  1.394  0.020  1.394
 BYA  C14  C9   aromatic  1.393  0.020  1.393
 BYA  C13  C14  aromatic  1.386  0.020  1.386
 BYA  C14  H14  single    0.930  0.020  1.080
 BYA  C12  C13  aromatic  1.389  0.020  1.389
 BYA  C13  H13  single    0.930  0.020  1.080
 BYA  C12  C11  aromatic  1.388  0.020  1.388
 BYA  C12  H12  single    0.930  0.020  1.080
 BYA  C11  C10  aromatic  1.388  0.020  1.388
 BYA  C11  H11  single    0.930  0.020  1.080
 BYA  C10  H10  single    0.930  0.020  1.080

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
 BYA  O1   C2   O3   126.70  3.000
 BYA  O3   C2   C4   115.82  3.000
 BYA  O1   C2   C4   117.48  3.000
 BYA  H4A  C4   H4   105.60  3.000
 BYA  H4A  C4   C5   109.82  3.000
 BYA  H4   C4   C5   110.01  3.000
 BYA  H4A  C4   C2   108.58  3.000
 BYA  H4   C4   C2   108.18  3.000
 BYA  C5   C4   C2   114.27  3.000
 BYA  H5A  C5   H5   106.76  3.000
 BYA  H5A  C5   N6   110.11  3.000
 BYA  H5   C5   N6   108.79  3.000
 BYA  H5A  C5   C4   110.39  3.000
 BYA  H5   C5   C4   110.29  3.000
 BYA  N6   C5   C4   110.42  3.000
 BYA  HN6  N6   C7   118.92  3.000
 BYA  HN6  N6   C5   117.35  3.000
 BYA  C7   N6   C5   122.67  3.000
 BYA  O8   C7   C9   120.90  3.000
 BYA  O8   C7   N6   122.76  3.000
 BYA  C9   C7   N6   116.33  3.000
 BYA  C10  C9   C14  119.12  3.000
 BYA  C14  C9   C7   118.14  3.000
 BYA  C10  C9   C7   122.72  3.000
 BYA  H14  C14  C13  119.77  3.000
 BYA  H14  C14  C9   119.78  3.000
 BYA  C13  C14  C9   120.45  3.000
 BYA  H13  C13  C12  120.09  3.000
 BYA  H13  C13  C14  119.77  3.000
 BYA  C12  C13  C14  120.13  3.000
 BYA  H12  C12  C11  120.12  3.000
 BYA  H12  C12  C13  120.12  3.000
 BYA  C11  C12  C13  119.76  3.000
 BYA  H11  C11  C10  119.67  3.000
 BYA  H11  C11  C12  120.20  3.000
 BYA  C10  C11  C12  120.13  3.000
 BYA  H10  C10  C11  118.73  3.000
 BYA  H10  C10  C9   120.86  3.000
 BYA  C11  C10  C9   120.39  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
 BYA  CONST_01  C12  C11  C10  C9     0.00   0.0  0
 BYA  CONST_02  C12  C13  C14  C9     0.00   0.0  0
 BYA  CONST_03  C11  C10  C9   C14    0.00   0.0  0
 BYA  CONST_04  C11  C12  C13  C14    0.00   0.0  0
 BYA  CONST_05  C10  C9   C14  C13    0.00   0.0  0
 BYA  CONST_06  C10  C11  C12  C13    0.00   0.0  0
 BYA  CONST_07  C11  C10  C9   C7   180.00   0.0  0
 BYA  CONST_08  C13  C14  C9   C7   180.00   0.0  0
 BYA  CONST_09  H11  C11  C10  C9   180.00   0.0  0
 BYA  CONST_10  H13  C13  C14  C9   180.00   0.0  0
 BYA  CONST_11  H10  C10  C9   C14  180.00   0.0  0
 BYA  CONST_12  H12  C12  C13  C14  180.00   0.0  0
 BYA  CONST_13  H14  C14  C13  C12  180.00   0.0  0
 BYA  CONST_14  C9   C7   N6   C5   180.00   0.0  0
 BYA  CONST_15  HN6  N6   C7   C9     0.00   0.0  0
 BYA  CONST_16  O8   C7   N6   C5     0.00   0.0  0
 BYA  Var_01    C10  C9   C7   N6    27.05  30.0  3
 BYA  Var_02    N6   C5   C4   C2   179.84  30.0  1
 BYA  Var_03    C7   N6   C5   C4   167.89  30.0  2
 BYA  Var_04    O1   C2   C4   C5    -0.68  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
 BYA  plan-1  C7   0.020
 BYA  plan-1  C9   0.020
 BYA  plan-1  C14  0.020
 BYA  plan-1  C13  0.020
 BYA  plan-1  C12  0.020
 BYA  plan-1  C11  0.020
 BYA  plan-1  C10  0.020
 BYA  plan-1  H14  0.020
 BYA  plan-1  H13  0.020
 BYA  plan-1  H12  0.020
 BYA  plan-1  H11  0.020
 BYA  plan-1  H10  0.020
 BYA  plan-2  C5   0.020
 BYA  plan-2  N6   0.020
 BYA  plan-2  C7   0.020
 BYA  plan-2  C9   0.020
 BYA  plan-2  O8   0.020
 BYA  plan-2  HN6  0.020
 BYA  plan-3  C2   0.020
 BYA  plan-3  C4   0.020
 BYA  plan-3  O3   0.020
 BYA  plan-3  O1   0.020

