# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 17:19:30 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 3-methylpent-2-enedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C(CC(O)=O)=C\C(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
 8EW  8EW  '3-methylpent-2-enedioic acid'  ligand  16  10  .  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_8EW
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
 8EW  C01  C  CH3    0  -0.707   0.1851   1.7893   0.2025
 8EW  C02  C  C      0   0.192   0.0469   0.4197  -0.3991
 8EW  C03  C  CH2    0  -0.671  -1.3114   0.1137  -0.9543
 8EW  C04  C  C      0   0.415  -2.4051  -0.1092   0.1181
 8EW  O05  O  O      0  -0.601  -2.0434  -0.1653   1.3081
 8EW  O06  O  OC    -1  -0.626  -3.5686  -0.2333  -0.3148
 8EW  C07  C  C1     0  -0.473   1.0293  -0.4871  -0.4901
 8EW  C08  C  C      0   0.378   2.4521  -0.3889  -0.0134
 8EW  O09  O  O      0  -0.606   2.8928   0.7154   0.3727
 8EW  O10  O  OC    -1  -0.634   3.1037  -1.4588  -0.0523
 8EW  H1   H  HCH3   0   0.223   0.6158   2.4811  -0.5257
 8EW  H2   H  HCH3   0   0.216  -0.7896   2.1864   0.4836
 8EW  H3   H  HCH3   0   0.236   0.8356   1.8035   1.0718
 8EW  H5   H  HCH2   0   0.230  -1.6366   0.9328  -1.6067
 8EW  H6   H  HCH2   0   0.238  -1.2750  -0.7767  -1.5907
 8EW  H8   H  H      0   0.191   0.7728  -1.4370  -0.9550

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
 8EW  C01  C02  single  1.502  0.020  1.502
 8EW  O09  C08  deloc   1.250  0.020  1.250
 8EW  C02  C07  double  1.340  0.020  1.340
 8EW  C02  C03  single  1.499  0.020  1.499
 8EW  O05  C04  deloc   1.245  0.020  1.245
 8EW  C07  C08  single  1.504  0.020  1.504
 8EW  C03  C04  single  1.548  0.020  1.548
 8EW  C08  O10  deloc   1.253  0.020  1.253
 8EW  C04  O06  deloc   1.248  0.020  1.248
 8EW  C01  H1   single  0.970  0.020  1.090
 8EW  C01  H2   single  0.970  0.020  1.090
 8EW  C01  H3   single  0.970  0.020  1.090
 8EW  C03  H5   single  0.970  0.020  1.090
 8EW  C03  H6   single  0.970  0.020  1.090
 8EW  C07  H8   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
 8EW  H3   C01  H2   108.95  3.000
 8EW  H3   C01  H1   106.80  3.000
 8EW  H2   C01  H1   107.08  3.000
 8EW  H3   C01  C02  112.81  3.000
 8EW  H2   C01  C02  110.70  3.000
 8EW  H1   C01  C02  110.27  3.000
 8EW  C07  C02  C03  120.07  3.000
 8EW  C03  C02  C01  114.69  3.000
 8EW  C07  C02  C01  125.22  3.000
 8EW  H6   C03  H5   105.75  3.000
 8EW  H6   C03  C04  108.00  3.000
 8EW  H5   C03  C04  108.07  3.000
 8EW  H6   C03  C02  110.56  3.000
 8EW  H5   C03  C02  109.67  3.000
 8EW  C04  C03  C02  114.40  3.000
 8EW  O06  C04  O05  126.73  3.000
 8EW  O06  C04  C03  115.65  3.000
 8EW  O05  C04  C03  117.61  3.000
 8EW  H8   C07  C08  114.54  3.000
 8EW  H8   C07  C02  116.55  3.000
 8EW  C08  C07  C02  128.90  3.000
 8EW  O10  C08  O09  125.48  3.000
 8EW  O10  C08  C07  115.24  3.000
 8EW  O09  C08  C07  119.28  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
 8EW  Var_01  C08  C07  C02  C01    1.28   0.0  2
 8EW  Var_02  C04  C03  C02  C01  -72.14  30.0  3
 8EW  Var_03  O09  C08  C07  C02  -10.49  30.0  2
 8EW  Var_04  O05  C04  C03  C02   -7.82  30.0  3
 8EW  Var_05  H1   C01  C02  C03  -96.39  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
 8EW  plan-1  C03  0.020
 8EW  plan-1  C04  0.020
 8EW  plan-1  O05  0.020
 8EW  plan-1  O06  0.020
 8EW  plan-2  C07  0.020
 8EW  plan-2  C08  0.020
 8EW  plan-2  O09  0.020
 8EW  plan-2  O10  0.020
 8EW  plan-3  C01  0.020
 8EW  plan-3  C02  0.020
 8EW  plan-3  C03  0.020
 8EW  plan-3  C07  0.020
 8EW  plan-3  C08  0.020
 8EW  plan-3  H8   0.020

