# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:49:28 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 2,4-bis(oxidanyl)-6-pentyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCc1cc(O)cc(O)c1C(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
 4MX  4MX  '2,4-bis(oxidanyl)-6-pentyl-benzoic acid'  ligand  32  16  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4MX
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
 4MX  C1   C  CH2   0  -0.420  -4.4775  -0.5047  -0.7448
 4MX  O1   O  OH1   0  -0.583  -0.0350   2.3577   1.1730
 4MX  O2   O  OH1   0  -0.619   2.9249   1.6752  -0.9548
 4MX  C2   C  CH2   0  -0.409  -3.4408  -0.5671   0.3692
 4MX  C3   C  CH2   0  -0.418  -2.0072  -0.4875  -0.1396
 4MX  C4   C  CH2   0  -0.533  -0.9876  -0.5374   1.0003
 4MX  C5   C  CR6   0   0.192   0.4359  -0.5242   0.5075
 4MX  C6   C  CR16  0  -0.440   1.1151  -1.7324   0.4657
 4MX  C7   C  CR6   0   0.402   2.4094  -1.8057  -0.0434
 4MX  C8   C  CR16  0  -0.536   3.0331  -0.6643  -0.5281
 4MX  C9   C  CR6   0   0.402   2.3515   0.5464  -0.5088
 4MX  C10  C  CR6   0  -0.218   1.0559   0.6349   0.0144
 4MX  C11  C  C     0   0.464   0.3776   1.9568  -0.0242
 4MX  O    O  O     0  -0.434   0.2242   2.6146  -1.0240
 4MX  O3   O  OH1   0  -0.626   3.0102  -3.0057  -0.0430
 4MX  C    C  CH3   0  -0.661  -5.9060  -0.6188  -0.2309
 4MX  H1   H  HCH2  0   0.212  -4.3604   0.4333  -1.2962
 4MX  H2   H  HCH2  0   0.212  -4.2851  -1.3051  -1.4657
 4MX  H3   H  HOH1  0   0.484  -0.5188   3.1945   1.0931
 4MX  H4   H  HOH1  0   0.481   3.8195   1.4978  -1.2675
 4MX  H5   H  HCH2  0   0.212  -3.6193   0.2481   1.0788
 4MX  H6   H  HCH2  0   0.211  -3.5701  -1.4951   0.9371
 4MX  H7   H  HCH2  0   0.224  -1.8177  -1.3155  -0.8301
 4MX  H8   H  HCH2  0   0.220  -1.8811   0.4286  -0.7255
 4MX  H9   H  HCH2  0   0.251  -1.1731   0.2816   1.6952
 4MX  H10  H  HCH2  0   0.248  -1.1454  -1.4571   1.5681
 4MX  H11  H  HCR6  0   0.259   0.6349  -2.6339   0.8255
 4MX  H12  H  HCR6  0   0.287   4.0446  -0.7103  -0.9194
 4MX  H13  H  HOH1  0   0.479   3.8957  -2.9448  -0.4191
 4MX  H14  H  HCH3  0   0.226  -6.6298  -0.5479  -1.0434
 4MX  H15  H  HCH3  0   0.216  -6.0681  -1.5731   0.2739
 4MX  H16  H  HCH3  0   0.216  -6.1339   0.1735   0.4848

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
 4MX  O    C11  double    1.207  0.020  1.207
 4MX  O2   C9   single    1.342  0.020  1.342
 4MX  C11  C10  single    1.486  0.020  1.486
 4MX  C11  O1   single    1.328  0.020  1.328
 4MX  C9   C8   aromatic  1.390  0.020  1.390
 4MX  C9   C10  aromatic  1.400  0.020  1.400
 4MX  C8   C7   aromatic  1.388  0.020  1.388
 4MX  C10  C5   aromatic  1.404  0.020  1.404
 4MX  C7   O3   single    1.342  0.020  1.342
 4MX  C7   C6   aromatic  1.393  0.020  1.393
 4MX  C5   C6   aromatic  1.387  0.020  1.387
 4MX  C5   C4   single    1.506  0.020  1.506
 4MX  C4   C3   single    1.530  0.020  1.530
 4MX  C3   C2   single    1.523  0.020  1.523
 4MX  C2   C1   single    1.523  0.020  1.523
 4MX  C1   C    single    1.522  0.020  1.522
 4MX  C1   H1   single    0.970  0.020  1.090
 4MX  C1   H2   single    0.970  0.020  1.090
 4MX  O1   H3   single    0.850  0.020  0.980
 4MX  O2   H4   single    0.850  0.020  0.980
 4MX  C2   H5   single    0.970  0.020  1.090
 4MX  C2   H6   single    0.970  0.020  1.090
 4MX  C3   H7   single    0.970  0.020  1.090
 4MX  C3   H8   single    0.970  0.020  1.090
 4MX  C4   H9   single    0.970  0.020  1.090
 4MX  C4   H10  single    0.970  0.020  1.090
 4MX  C6   H11  single    0.930  0.020  1.080
 4MX  C8   H12  single    0.930  0.020  1.080
 4MX  O3   H13  single    0.850  0.020  0.980
 4MX  C    H14  single    0.970  0.020  1.090
 4MX  C    H15  single    0.970  0.020  1.090
 4MX  C    H16  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
 4MX  H2   C1   H1   106.03  3.000
 4MX  H2   C1   C    109.42  3.000
 4MX  H1   C1   C    109.56  3.000
 4MX  H2   C1   C2   109.40  3.000
 4MX  H1   C1   C2   109.32  3.000
 4MX  C    C1   C2   112.88  3.000
 4MX  H3   O1   C11  109.95  3.000
 4MX  H4   O2   C9   110.44  3.000
 4MX  H6   C2   H5   105.99  3.000
 4MX  H6   C2   C3   109.17  3.000
 4MX  H5   C2   C3   109.32  3.000
 4MX  H6   C2   C1   109.48  3.000
 4MX  H5   C2   C1   109.41  3.000
 4MX  C3   C2   C1   113.21  3.000
 4MX  H8   C3   H7   105.98  3.000
 4MX  H8   C3   C4   110.44  3.000
 4MX  H7   C3   C4   109.26  3.000
 4MX  H8   C3   C2   109.33  3.000
 4MX  H7   C3   C2   109.52  3.000
 4MX  C4   C3   C2   112.12  3.000
 4MX  H10  C4   H9   106.07  3.000
 4MX  H10  C4   C5   108.30  3.000
 4MX  H9   C4   C5   111.27  3.000
 4MX  H10  C4   C3   108.57  3.000
 4MX  H9   C4   C3   109.69  3.000
 4MX  C5   C4   C3   112.68  3.000
 4MX  C10  C5   C6   119.50  3.000
 4MX  C6   C5   C4   117.71  3.000
 4MX  C10  C5   C4   122.65  3.000
 4MX  H11  C6   C7   119.32  3.000
 4MX  H11  C6   C5   119.88  3.000
 4MX  C7   C6   C5   120.80  3.000
 4MX  O3   C7   C8   122.29  3.000
 4MX  O3   C7   C6   117.58  3.000
 4MX  C8   C7   C6   120.12  3.000
 4MX  H12  C8   C9   119.93  3.000
 4MX  H12  C8   C7   120.64  3.000
 4MX  C9   C8   C7   119.42  3.000
 4MX  C10  C9   C8   120.94  3.000
 4MX  C10  C9   O2   117.79  3.000
 4MX  C8   C9   O2   121.24  3.000
 4MX  C11  C10  C9   117.96  3.000
 4MX  C9   C10  C5   119.19  3.000
 4MX  C11  C10  C5   122.81  3.000
 4MX  O    C11  C10  124.36  3.000
 4MX  C10  C11  O1   112.76  3.000
 4MX  O    C11  O1   122.88  3.000
 4MX  H13  O3   C7   110.77  3.000
 4MX  H16  C    H15  107.47  3.000
 4MX  H16  C    H14  107.62  3.000
 4MX  H15  C    H14  107.63  3.000
 4MX  H16  C    C1   111.27  3.000
 4MX  H15  C    C1   111.15  3.000
 4MX  H14  C    C1   111.49  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
 4MX  CONST_01  C8   C9   C10  C5      0.00   0.0  0
 4MX  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 4MX  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 4MX  CONST_04  C9   C10  C5   C6      0.00   0.0  0
 4MX  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 4MX  CONST_06  C10  C5   C6   C7      0.00   0.0  0
 4MX  CONST_07  C7   C8   C9   O2    180.00   0.0  0
 4MX  CONST_08  C5   C10  C9   O2    180.00   0.0  0
 4MX  CONST_09  C9   C10  C5   C4    180.00   0.0  0
 4MX  CONST_10  C7   C6   C5   C4    180.00   0.0  0
 4MX  CONST_11  O3   C7   C6   C5    180.00   0.0  0
 4MX  CONST_12  C11  C10  C5   C6    180.00   0.0  0
 4MX  CONST_13  C11  C10  C9   C8    180.00   0.0  0
 4MX  CONST_14  O3   C7   C8   C9    180.00   0.0  0
 4MX  CONST_15  H12  C8   C7   C6    180.00   0.0  0
 4MX  CONST_16  H11  C6   C7   C8    180.00   0.0  0
 4MX  CONST_17  H3   O1   C11  C10   180.00   0.0  0
 4MX  Var_01    C9   C10  C11  O1   -124.55  30.0  2
 4MX  Var_02    C10  C5   C4   C3     74.90  30.0  2
 4MX  Var_03    C5   C4   C3   C2    177.33  30.0  2
 4MX  Var_04    C4   C3   C2   C1    179.39  30.0  1
 4MX  Var_05    C    C1   C2   C3    178.61  30.0  3
 4MX  Var_06    H14  C    C1   C2    178.65  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
 4MX  plan-1  O2   0.020
 4MX  plan-1  C4   0.020
 4MX  plan-1  C5   0.020
 4MX  plan-1  C6   0.020
 4MX  plan-1  C7   0.020
 4MX  plan-1  C8   0.020
 4MX  plan-1  C9   0.020
 4MX  plan-1  C10  0.020
 4MX  plan-1  C11  0.020
 4MX  plan-1  O3   0.020
 4MX  plan-1  H11  0.020
 4MX  plan-1  H12  0.020
 4MX  plan-2  O1   0.020
 4MX  plan-2  C10  0.020
 4MX  plan-2  C11  0.020
 4MX  plan-2  O    0.020
 4MX  plan-2  H3   0.020

