# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 22:55:19 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-ethenyl-2-methoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C=C)ccc1O
#
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
 4M4  4M4  4-ethenyl-2-methoxyphenol  ligand  21  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4M4
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
 4M4  C3   C  CR6   0   0.267  -1.0348  -1.1962  -0.1043
 4M4  C2   C  CR6   0   0.316  -0.9812   0.2064  -0.0768
 4M4  C1   C  CH3   0  -0.432  -2.2257   2.2323  -0.0590
 4M4  C5   C  CR16  0  -0.337   1.3744  -1.2692  -0.0608
 4M4  C4   C  CR16  0  -0.323   0.1489  -1.9173  -0.0958
 4M4  C6   C  CR6   0   0.131   1.4439   0.1207  -0.0321
 4M4  O1   O  O2    0  -0.490  -2.1848   0.8195  -0.0886
 4M4  C7   C  CR16  0  -0.449   0.2460   0.8463  -0.0408
 4M4  O8   O  OH1   0  -0.628  -2.2089  -1.8555  -0.1402
 4M4  C9   C  C1    0  -0.227   2.7081   0.8630   0.0066
 4M4  C10  C  C2    0  -0.555   3.9398   0.3545   0.0286
 4M4  H1   H  HCH3  0   0.231  -1.7636   2.6319   0.8473
 4M4  H2   H  HCH3  0   0.231  -1.7321   2.6701  -0.9304
 4M4  H3   H  HCH3  0   0.263  -3.2758   2.5119  -0.0717
 4M4  H4   H  HCR6  0   0.246   2.2755  -1.8679  -0.0560
 4M4  H5   H  HCR6  0   0.266   0.1058  -2.9991  -0.1177
 4M4  H6   H  HCR6  0   0.282   0.2959   1.9279  -0.0193
 4M4  H7   H  HOH1  0   0.473  -2.9427  -1.2289  -0.1373
 4M4  H8   H  H     0   0.247   2.6017   1.9438   0.0188
 4M4  H9   H  H     0   0.247   4.8035   1.0044   0.0569
 4M4  H10  H  H     0   0.240   4.1391  -0.7100   0.0198

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
 4M4  C5   C4   aromatic  1.387  0.020  1.387
 4M4  C5   C6   aromatic  1.392  0.020  1.392
 4M4  C9   C6   single    1.467  0.020  1.467
 4M4  C9   C10  double    1.333  0.020  1.333
 4M4  C4   C3   aromatic  1.386  0.020  1.386
 4M4  C6   C7   aromatic  1.400  0.020  1.400
 4M4  C3   O8   single    1.347  0.020  1.347
 4M4  C3   C2   aromatic  1.404  0.020  1.404
 4M4  C7   C2   aromatic  1.384  0.020  1.384
 4M4  C2   O1   single    1.351  0.020  1.351
 4M4  O1   C1   single    1.414  0.020  1.414
 4M4  C1   H1   single    0.970  0.020  1.090
 4M4  C1   H2   single    0.970  0.020  1.090
 4M4  C1   H3   single    0.970  0.020  1.090
 4M4  C5   H4   single    0.930  0.020  1.080
 4M4  C4   H5   single    0.930  0.020  1.080
 4M4  C7   H6   single    0.930  0.020  1.080
 4M4  O8   H7   single    0.850  0.020  0.980
 4M4  C9   H8   single    0.930  0.020  1.080
 4M4  C10  H9   single    0.930  0.020  1.080
 4M4  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
 4M4  O8   C3   C4   119.33  3.000
 4M4  O8   C3   C2   121.52  3.000
 4M4  C4   C3   C2   119.15  3.000
 4M4  C7   C2   O1   125.47  3.000
 4M4  O1   C2   C3   114.79  3.000
 4M4  C7   C2   C3   119.74  3.000
 4M4  H3   C1   H2   108.91  3.000
 4M4  H3   C1   H1   108.91  3.000
 4M4  H2   C1   H1   108.89  3.000
 4M4  H3   C1   O1   106.54  3.000
 4M4  H2   C1   O1   111.75  3.000
 4M4  H1   C1   O1   111.74  3.000
 4M4  H4   C5   C6   120.73  3.000
 4M4  H4   C5   C4   118.52  3.000
 4M4  C6   C5   C4   120.75  3.000
 4M4  H5   C4   C5   120.17  3.000
 4M4  H5   C4   C3   119.05  3.000
 4M4  C5   C4   C3   120.78  3.000
 4M4  C9   C6   C7   118.38  3.000
 4M4  C7   C6   C5   118.33  3.000
 4M4  C9   C6   C5   123.30  3.000
 4M4  C1   O1   C2   118.63  3.000
 4M4  H6   C7   C6   118.55  3.000
 4M4  H6   C7   C2   120.19  3.000
 4M4  C6   C7   C2   121.26  3.000
 4M4  H7   O8   C3   110.17  3.000
 4M4  H8   C9   C10  118.03  3.000
 4M4  H8   C9   C6   114.81  3.000
 4M4  C10  C9   C6   127.16  3.000
 4M4  H10  C10  H9   116.36  3.000
 4M4  H10  C10  C9   123.02  3.000
 4M4  H9   C10  C9   120.62  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
 4M4  CONST_01  C6   C5   C4  C3    0.00   0.0  0
 4M4  CONST_02  C6   C7   C2  C3    0.00   0.0  0
 4M4  CONST_03  C5   C4   C3  C2    0.00   0.0  0
 4M4  CONST_04  C5   C6   C7  C2    0.00   0.0  0
 4M4  CONST_05  C7   C6   C5  C4    0.00   0.0  0
 4M4  CONST_06  C7   C2   C3  C4    0.00   0.0  0
 4M4  CONST_07  C9   C6   C7  C2  180.00   0.0  0
 4M4  CONST_08  O8   C3   C4  C5  180.00   0.0  0
 4M4  CONST_09  C9   C6   C5  C4  180.00   0.0  0
 4M4  CONST_10  O1   C2   C3  C4  180.00   0.0  0
 4M4  CONST_11  O1   C2   C7  C6  180.00   0.0  0
 4M4  CONST_12  O8   C3   C2  C7  180.00   0.0  0
 4M4  CONST_13  H4   C5   C4  C3  180.00   0.0  0
 4M4  CONST_14  H6   C7   C2  C3  180.00   0.0  0
 4M4  CONST_15  H5   C4   C3  C2  180.00   0.0  0
 4M4  Var_01    C7   C2   O1  C1   -0.16  30.0  1
 4M4  Var_02    C10  C9   C6  C5   -0.46  30.0  3
 4M4  Var_03    H9   C10  C9  C6  180.00   0.0  2
 4M4  Var_04    H1   C1   O1  C2  -60.98  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
 4M4  plan-1  C3   0.020
 4M4  plan-1  C2   0.020
 4M4  plan-1  C5   0.020
 4M4  plan-1  C4   0.020
 4M4  plan-1  C6   0.020
 4M4  plan-1  O1   0.020
 4M4  plan-1  C7   0.020
 4M4  plan-1  O8   0.020
 4M4  plan-1  C9   0.020
 4M4  plan-1  H4   0.020
 4M4  plan-1  H5   0.020
 4M4  plan-1  H6   0.020
 4M4  plan-2  C6   0.020
 4M4  plan-2  C9   0.020
 4M4  plan-2  C10  0.020
 4M4  plan-2  H8   0.020
 4M4  plan-2  H9   0.020
 4M4  plan-2  H10  0.020

