# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:10:40 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-hydroperoxy-2-methoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OO)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
 4HM  4HM  4-hydroperoxy-2-methoxyphenol  ligand  19  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 PERFECT
;

data_comp_4HM
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
 4HM  C1   C  CR6   0   0.275  -0.9534  -0.1523   1.3065
 4HM  C2   C  CR6   0   0.331   0.3821  -0.0450   0.8661
 4HM  C3   C  CR16  0  -0.456   0.6433   0.1532  -0.4782
 4HM  C4   C  CR6   0   0.364  -0.4133   0.2326  -1.3871
 4HM  C5   C  CR16  0  -0.349  -1.7205   0.1177  -0.9676
 4HM  C6   C  CR16  0  -0.375  -1.9834  -0.0627   0.3890
 4HM  O7   O  O2    0  -0.317  -0.1639   0.4865  -2.7134
 4HM  O8   O  OH1   0  -0.460   0.4183  -0.6687  -3.3055
 4HM  O9   O  O2    0  -0.464   1.3169  -0.1385   1.8278
 4HM  O10  O  OH1   0  -0.622  -1.1410  -0.3410   2.6267
 4HM  C11  C  CH3   0  -0.439   2.6749  -0.0390   1.4494
 4HM  H3   H  HCR6  0   0.291   1.6593   0.2574  -0.8369
 4HM  H5   H  HCR6  0   0.270  -2.5345   0.1741  -1.6780
 4HM  H6   H  HCR6  0   0.278  -3.0100  -0.1440   0.7274
 4HM  H8   H  HOH1  0   0.475   1.3141  -0.3627  -3.5081
 4HM  H10  H  HOH1  0   0.476  -2.0816  -0.4298   2.8162
 4HM  HC1  H  HCH3  0   0.263   3.2590  -0.1583   2.3584
 4HM  HC2  H  HCH3  0   0.230   2.9597  -0.8226   0.7423
 4HM  HC3  H  HCH3  0   0.230   2.9043   0.9342   1.0072

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
 4HM  C1   C2   aromatic  1.410  0.020  1.410
 4HM  C1   C6   aromatic  1.382  0.020  1.382
 4HM  C1   O10  single    1.347  0.020  1.347
 4HM  C2   C3   aromatic  1.384  0.020  1.384
 4HM  C2   O9   single    1.344  0.020  1.344
 4HM  C3   C4   aromatic  1.396  0.020  1.396
 4HM  C3   H3   single    0.930  0.020  1.080
 4HM  C4   C5   aromatic  1.378  0.020  1.378
 4HM  C4   O7   single    1.373  0.020  1.373
 4HM  C5   C6   aromatic  1.394  0.020  1.394
 4HM  C5   H5   single    0.930  0.020  1.080
 4HM  C6   H6   single    0.930  0.020  1.080
 4HM  O7   O8   single    1.423  0.020  1.423
 4HM  O8   H8   single    0.850  0.020  0.980
 4HM  O9   C11  single    1.413  0.020  1.413
 4HM  O10  H10  single    0.850  0.020  0.980
 4HM  C11  HC1  single    0.970  0.020  1.090
 4HM  C11  HC2  single    0.970  0.020  1.090
 4HM  C11  HC3  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
 4HM  O10  C1   C6   123.78  3.000
 4HM  O10  C1   C2   116.65  3.000
 4HM  C6   C1   C2   119.57  3.000
 4HM  O9   C2   C3   125.01  3.000
 4HM  O9   C2   C1   115.45  3.000
 4HM  C3   C2   C1   119.54  3.000
 4HM  H3   C3   C4   119.29  3.000
 4HM  H3   C3   C2   120.86  3.000
 4HM  C4   C3   C2   119.85  3.000
 4HM  O7   C4   C5   118.81  3.000
 4HM  O7   C4   C3   120.12  3.000
 4HM  C5   C4   C3   121.01  3.000
 4HM  H5   C5   C6   120.27  3.000
 4HM  H5   C5   C4   120.64  3.000
 4HM  C6   C5   C4   119.09  3.000
 4HM  H6   C6   C5   119.49  3.000
 4HM  H6   C6   C1   119.58  3.000
 4HM  C5   C6   C1   120.93  3.000
 4HM  O8   O7   C4   109.03  3.000
 4HM  H8   O8   O7   102.07  3.000
 4HM  C11  O9   C2   118.14  3.000
 4HM  H10  O10  C1   109.98  3.000
 4HM  HC3  C11  HC2  108.77  3.000
 4HM  HC3  C11  HC1  108.85  3.000
 4HM  HC2  C11  HC1  108.80  3.000
 4HM  HC3  C11  O9   111.88  3.000
 4HM  HC2  C11  O9   111.91  3.000
 4HM  HC1  C11  O9   106.54  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
 4HM  CONST_01  C4   C3   C2  C1     0.00   0.0  0
 4HM  CONST_02  C4   C5   C6  C1     0.00   0.0  0
 4HM  CONST_03  C5   C6   C1  C2     0.00   0.0  0
 4HM  CONST_04  C5   C4   C3  C2     0.00   0.0  0
 4HM  CONST_05  C6   C1   C2  C3     0.00   0.0  0
 4HM  CONST_06  C6   C5   C4  C3     0.00   0.0  0
 4HM  CONST_07  O7   C4   C3  C2   180.00   0.0  0
 4HM  CONST_08  O10  C1   C2  C3   180.00   0.0  0
 4HM  CONST_09  O9   C2   C3  C4   180.00   0.0  0
 4HM  CONST_10  O10  C1   C6  C5   180.00   0.0  0
 4HM  CONST_11  O9   C2   C1  C6   180.00   0.0  0
 4HM  CONST_12  O7   C4   C5  C6   180.00   0.0  0
 4HM  CONST_13  H3   C3   C2  C1   180.00   0.0  0
 4HM  CONST_14  H5   C5   C6  C1   180.00   0.0  0
 4HM  CONST_15  H6   C6   C1  C2   180.00   0.0  0
 4HM  Var_01    HC1  C11  O9  C2  -178.91  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
 4HM  plan-1  C1   0.020
 4HM  plan-1  C2   0.020
 4HM  plan-1  C3   0.020
 4HM  plan-1  C4   0.020
 4HM  plan-1  C5   0.020
 4HM  plan-1  C6   0.020
 4HM  plan-1  O7   0.020
 4HM  plan-1  O9   0.020
 4HM  plan-1  O10  0.020
 4HM  plan-1  H3   0.020
 4HM  plan-1  H5   0.020
 4HM  plan-1  H6   0.020

