# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 09:16:11 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 3-(acryloyloxy)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCOC(=O)C=C
#
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
 7BC  7BC  '3-(acryloyloxy)propanoic acid'  ligand  17  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7BC
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
 7BC  O3  O  O      0  -0.458  -2.0564  -1.4379   0.0056
 7BC  C3  C  C      0   0.572  -2.0042  -0.2303  -0.0051
 7BC  C4  C  C1     0  -0.330  -3.1825   0.6662  -0.0097
 7BC  C5  C  C2     0  -0.457  -4.4184   0.1800   0.0077
 7BC  O2  O  O2     0  -0.467  -0.8775   0.4626  -0.0153
 7BC  C2  C  CH2    0  -0.160   0.3671  -0.2632  -0.0113
 7BC  C1  C  CH2    0  -0.630   1.4872   0.7509  -0.0187
 7BC  C   C  C      0   0.418   2.8891   0.1111  -0.0189
 7BC  O1  O  OC    -1  -0.623   3.8500   0.9048  -0.0176
 7BC  O   O  O      0  -0.607   2.9486  -1.1341  -0.0218
 7BC  H1  H  H      0   0.276  -3.0031   1.7342  -0.0285
 7BC  H3  H  H      0   0.267  -5.2772   0.8365   0.0032
 7BC  H4  H  H      0   0.265  -4.6147  -0.8841   0.0265
 7BC  H6  H  HCH2   0   0.228   0.4124  -0.8985   0.8748
 7BC  H7  H  HCH2   0   0.228   0.4125  -0.9095  -0.8894
 7BC  H8  H  HCH2   0   0.238   1.4004   1.3992  -0.8966
 7BC  H9  H  HCH2   0   0.238   1.4034   1.4099   0.8513

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
 7BC  C5  C4  double  1.328  0.020  1.328
 7BC  C4  C3  single  1.481  0.020  1.481
 7BC  O3  C3  double  1.209  0.020  1.209
 7BC  C3  O2  single  1.323  0.020  1.323
 7BC  O2  C2  single  1.441  0.020  1.441
 7BC  C2  C1  single  1.511  0.020  1.511
 7BC  C1  C   single  1.541  0.020  1.541
 7BC  C   O   deloc   1.247  0.020  1.247
 7BC  C   O1  deloc   1.246  0.020  1.246
 7BC  C4  H1  single  0.930  0.020  1.080
 7BC  C5  H3  single  0.930  0.020  1.080
 7BC  C5  H4  single  0.930  0.020  1.080
 7BC  C2  H6  single  0.970  0.020  1.090
 7BC  C2  H7  single  0.970  0.020  1.090
 7BC  C1  H8  single  0.970  0.020  1.090
 7BC  C1  H9  single  0.970  0.020  1.090

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
 7BC  O2  C3  C4  111.14  3.000
 7BC  O2  C3  O3  124.07  3.000
 7BC  C4  C3  O3  124.79  3.000
 7BC  H1  C4  C5  121.02  3.000
 7BC  H1  C4  C3  117.73  3.000
 7BC  C5  C4  C3  121.25  3.000
 7BC  H4  C5  H3  116.95  3.000
 7BC  H4  C5  C4  121.93  3.000
 7BC  H3  C5  C4  121.12  3.000
 7BC  C2  O2  C3  118.15  3.000
 7BC  H7  C2  H6  107.87  3.000
 7BC  H7  C2  C1  111.27  3.000
 7BC  H6  C2  C1  111.34  3.000
 7BC  H7  C2  O2  109.39  3.000
 7BC  H6  C2  O2  109.35  3.000
 7BC  C1  C2  O2  107.59  3.000
 7BC  H9  C1  H8  105.95  3.000
 7BC  H9  C1  C   108.65  3.000
 7BC  H8  C1  C   108.54  3.000
 7BC  H9  C1  C2  110.08  3.000
 7BC  H8  C1  C2  110.03  3.000
 7BC  C   C1  C2  113.31  3.000
 7BC  O   C   O1  126.82  3.000
 7BC  O1  C   C1  115.92  3.000
 7BC  O   C   C1  117.26  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
 7BC  Var_01  C5  C4  C3  O3     0.49  30.0  2
 7BC  Var_02  C1  C2  O2  C3  -179.76  30.0  3
 7BC  Var_03  C   C1  C2  O2  -179.86  30.0  3
 7BC  Var_04  O   C   C1  C2     0.45  30.0  3
 7BC  Var_05  H3  C5  C4  C3  -179.93   0.0  2

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
 7BC  plan-1  C1  0.020
 7BC  plan-1  C   0.020
 7BC  plan-1  O1  0.020
 7BC  plan-1  O   0.020
 7BC  plan-2  C3  0.020
 7BC  plan-2  C4  0.020
 7BC  plan-2  C5  0.020
 7BC  plan-2  H1  0.020
 7BC  plan-2  H3  0.020
 7BC  plan-2  H4  0.020
 7BC  plan-3  O3  0.020
 7BC  plan-3  C3  0.020
 7BC  plan-3  C4  0.020
 7BC  plan-3  O2  0.020

