# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 06:11:09 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  18  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  -0.714   0.1480   1.7803   0.2266
 8EW  C02  C  C     0   0.199   0.0308   0.4093  -0.3670
 8EW  C03  C  CH2   0  -0.674  -1.3195   0.0408  -0.9052
 8EW  C04  C  C     0   0.557  -2.3368  -0.1213   0.1973
 8EW  O05  O  O     0  -0.431  -2.0728  -0.1564   1.3719
 8EW  O06  O  OH1   0  -0.589  -3.5651  -0.2463  -0.2864
 8EW  C07  C  C1    0  -0.422   1.0249  -0.4829  -0.4719
 8EW  C08  C  C     0   0.522   2.4027  -0.2611  -0.0186
 8EW  O09  O  O     0  -0.450   2.8420   0.7482   0.4842
 8EW  O10  O  OH1   0  -0.607   3.1551  -1.3410  -0.2335
 8EW  H1   H  HCH3  0   0.259   0.8517   2.3908  -0.3397
 8EW  H2   H  HCH3  0   0.243  -0.8123   2.2933   0.2227
 8EW  H3   H  HCH3  0   0.259   0.5098   1.7467   1.2526
 8EW  H5   H  HCH2  0   0.306  -1.6692   0.8076  -1.6034
 8EW  H6   H  HCH2  0   0.311  -1.2855  -0.8956  -1.4691
 8EW  H7   H  HOH1  0   0.483  -4.1958  -0.3844   0.4365
 8EW  H8   H  H     0   0.268   0.8197  -1.4460  -0.9241
 8EW  H10  H  HOH1  0   0.479   4.0608  -1.1717   0.0645

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  1.499  0.020  1.499
 8EW  O09  C08  double  1.210  0.020  1.210
 8EW  C02  C07  double  1.340  0.020  1.340
 8EW  C02  C03  single  1.500  0.020  1.500
 8EW  O05  C04  double  1.204  0.020  1.204
 8EW  C07  C08  single  1.467  0.020  1.467
 8EW  C03  C04  single  1.509  0.020  1.509
 8EW  C08  O10  single  1.334  0.020  1.334
 8EW  C04  O06  single  1.326  0.020  1.326
 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  O06  H7   single  0.850  0.020  0.980
 8EW  C07  H8   single  0.930  0.020  1.080
 8EW  O10  H10  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
 8EW  H3   C01  H2   108.13  3.000
 8EW  H3   C01  H1   107.00  3.000
 8EW  H2   C01  H1   107.68  3.000
 8EW  H3   C01  C02  111.78  3.000
 8EW  H2   C01  C02  111.14  3.000
 8EW  H1   C01  C02  110.91  3.000
 8EW  C07  C02  C03  118.44  3.000
 8EW  C03  C02  C01  115.93  3.000
 8EW  C07  C02  C01  125.61  3.000
 8EW  H6   C03  H5   106.32  3.000
 8EW  H6   C03  C04  107.80  3.000
 8EW  H5   C03  C04  109.03  3.000
 8EW  H6   C03  C02  111.56  3.000
 8EW  H5   C03  C02  110.15  3.000
 8EW  C04  C03  C02  111.79  3.000
 8EW  O06  C04  O05  123.78  3.000
 8EW  O06  C04  C03  111.60  3.000
 8EW  O05  C04  C03  124.61  3.000
 8EW  H7   O06  C04  110.13  3.000
 8EW  H8   C07  C08  116.17  3.000
 8EW  H8   C07  C02  118.95  3.000
 8EW  C08  C07  C02  124.88  3.000
 8EW  O10  C08  O09  122.51  3.000
 8EW  O10  C08  C07  110.95  3.000
 8EW  O09  C08  C07  126.53  3.000
 8EW  H10  O10  C08  109.67  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  CONST_01  H7   O06  C04  C03   180.00   0.0  0
 8EW  CONST_02  H10  O10  C08  C07   180.00   0.0  0
 8EW  Var_01    C08  C07  C02  C01    -0.01   0.0  2
 8EW  Var_02    C04  C03  C02  C01   -68.89  30.0  3
 8EW  Var_03    O09  C08  C07  C02    -1.43  30.0  2
 8EW  Var_04    O05  C04  C03  C02   -10.65  30.0  3
 8EW  Var_05    H1   C01  C02  C03  -116.62  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-1  H7   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-2  H10  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

