# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 16:14:54 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: methyl 2-methylprop-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C(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
 J69  J69  "methyl 2-methylprop-2-enoate"  ligand  15  7  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_J69
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
 J69  C01  C  C2    0  -0.500  37.2720  -22.6064  16.7151
 J69  C02  C  C     0  -0.024  37.1714  -21.2994  16.4773
 J69  C03  C  CH3   0  -0.706  37.2504  -20.7116  15.1009
 J69  C04  C  C     0   0.569  36.9687  -20.3975  17.6484
 J69  C06  C  CH3   0  -0.421  36.6166  -18.1647  18.3035
 J69  O05  O  O2    0  -0.452  36.8175  -19.1340  17.2768
 J69  O07  O  O     0  -0.446  36.9422  -20.7573  18.8005
 J69  H1   H  H     0   0.258  37.2114  -23.0160  17.7139
 J69  H2   H  H     0   0.258  37.4183  -23.3096  15.9059
 J69  H3   H  HCH3  0   0.246  38.0690  -19.9960  15.0134
 J69  H4   H  HCH3  0   0.245  37.4129  -21.4967  14.3645
 J69  H5   H  HCH3  0   0.246  36.3334  -20.1852  14.8327
 J69  H6   H  HCH3  0   0.251  36.5049  -17.2110  17.7961
 J69  H7   H  HCH3  0   0.238  35.7163  -18.3753  18.8805
 J69  H8   H  HCH3  0   0.238  37.4712  -18.1168  18.9784

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
 J69  C03  C02  single  1.499  0.020  1.499
 J69  C02  C01  double  1.332  0.020  1.332
 J69  C02  C04  single  1.492  0.020  1.492
 J69  O05  C04  single  1.326  0.020  1.326
 J69  O05  C06  single  1.426  0.020  1.426
 J69  C04  O07  double  1.207  0.020  1.207
 J69  C01  H1   single  0.930  0.020  1.080
 J69  C01  H2   single  0.930  0.020  1.080
 J69  C03  H3   single  0.970  0.020  1.090
 J69  C03  H4   single  0.970  0.020  1.090
 J69  C03  H5   single  0.970  0.020  1.090
 J69  C06  H6   single  0.970  0.020  1.090
 J69  C06  H7   single  0.970  0.020  1.090
 J69  C06  H8   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
 J69  H2   C01  H1   116.89  3.000
 J69  H2   C01  C02  120.96  3.000
 J69  H1   C01  C02  122.16  3.000
 J69  C04  C02  C03  119.41  3.000
 J69  C04  C02  C01  117.59  3.000
 J69  C03  C02  C01  123.00  3.000
 J69  H5   C03  H4   107.89  3.000
 J69  H5   C03  H3   107.13  3.000
 J69  H4   C03  H3   107.87  3.000
 J69  H5   C03  C02  111.77  3.000
 J69  H4   C03  C02  110.26  3.000
 J69  H3   C03  C02  111.74  3.000
 J69  O07  C04  O05  123.30  3.000
 J69  O07  C04  C02  124.89  3.000
 J69  O05  C04  C02  111.82  3.000
 J69  H8   C06  H7   109.17  3.000
 J69  H8   C06  H6   109.36  3.000
 J69  H7   C06  H6   109.39  3.000
 J69  H8   C06  O05  111.42  3.000
 J69  H7   C06  O05  111.48  3.000
 J69  H6   C06  O05  105.96  3.000
 J69  C06  O05  C04  117.52  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
 J69  Var_01  O05  C04  C02  C01  -176.86  30.0  2
 J69  Var_02  O07  C04  C02  C01     3.12  30.0  2
 J69  Var_03  C06  O05  C04  C02  -179.92  30.0  1
 J69  Var_04  O05  C04  C02  C03     3.03  30.0  2
 J69  Var_05  O07  C04  C02  C03  -177.00  30.0  2
 J69  Var_06  O07  C04  O05  C06     0.10  30.0  3
 J69  Var_07  H1   C01  C02  C03  -179.89   0.0  2
 J69  Var_08  H2   C01  C02  C03     0.03   0.0  2
 J69  Var_09  H1   C01  C02  C04    -0.01   0.0  2
 J69  Var_10  H2   C01  C02  C04   179.91   0.0  2
 J69  Var_11  H3   C03  C02  C01  -120.85  30.0  3
 J69  Var_12  H4   C03  C02  C01    -0.89  30.0  3
 J69  Var_13  H5   C03  C02  C01   119.10  30.0  3
 J69  Var_14  H3   C03  C02  C04    59.27  30.0  3
 J69  Var_15  H4   C03  C02  C04   179.22  30.0  3
 J69  Var_16  H5   C03  C02  C04   -60.78  30.0  3
 J69  Var_17  H6   C06  O05  C04  -179.33  30.0  3
 J69  Var_18  H7   C06  O05  C04   -60.41  30.0  3
 J69  Var_19  H8   C06  O05  C04    61.82  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
 J69  plan-1  C01  0.020
 J69  plan-1  C02  0.020
 J69  plan-1  C03  0.020
 J69  plan-1  C04  0.020
 J69  plan-1  H1   0.020
 J69  plan-1  H2   0.020
 J69  plan-2  C02  0.020
 J69  plan-2  C04  0.020
 J69  plan-2  O05  0.020
 J69  plan-2  O07  0.020

