# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 05:57:02 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 4-oxodecanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCCC(=O)CCC(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
 4OX  4OX  '4-oxodecanedioic acid    '  ligand  31  15  .  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_4OX
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
 4OX  C7    C  CH2   0  -0.418  -0.6008   0.0395   1.9992
 4OX  C8    C  CH2   0  -0.419   0.1724   0.0256   3.3118
 4OX  C9    C  CH2   0  -0.580  -0.7613   0.0408   4.5109
 4OX  C10   C  C     0   0.550  -0.0535   0.0291   5.8368
 4OX  OT1   O  OH1   0  -0.599  -0.9106   0.0236   6.8548
 4OX  OT2   O  O     0  -0.446   1.1429   0.0276   5.9887
 4OX  O1    O  O     0  -0.444  -1.5633  -0.1159  -5.6444
 4OX  C1    C  C     0   0.555  -0.3627  -0.0249  -5.5784
 4OX  OH1   O  OH1   0  -0.597   0.4185   0.0498  -6.6513
 4OX  C2    C  CH2   0  -0.583   0.4389   0.0146  -4.3070
 4OX  C3    C  CH2   0  -0.554  -0.4302  -0.0146  -3.0656
 4OX  C4    C  C     0   0.410   0.3528   0.0163  -1.7756
 4OX  C5    C  CH2   0  -0.554  -0.4775   0.0405  -0.5177
 4OX  C6    C  CH2   0  -0.417   0.3129   0.0226   0.7798
 4OX  O4L   O  O     0  -0.409   1.5630   0.0208  -1.7559
 4OX  HC71  H  HCH2  0   0.217  -1.2739  -0.8242   1.9623
 4OX  HC72  H  HCH2  0   0.217  -1.2434   0.9261   1.9623
 4OX  HC81  H  HCH2  0   0.226   0.8405   0.8902   3.3498
 4OX  HC82  H  HCH2  0   0.226   0.8105  -0.8616   3.3486
 4OX  HC91  H  HCH2  0   0.275  -1.4401  -0.8176   4.4790
 4OX  HC92  H  HCH2  0   0.276  -1.4091   0.9232   4.4807
 4OX  HT1   H  HOH1  0   0.478  -0.4266   0.0198   7.6941
 4OX  HH1   H  HOH1  0   0.480  -0.1198   0.0166  -7.4562
 4OX  HC21  H  HCH2  0   0.286   1.0675   0.9088  -4.3254
 4OX  HC22  H  HCH2  0   0.288   1.1316  -0.8313  -4.3191
 4OX  HC31  H  HCH2  0   0.279  -1.0595  -0.9099  -3.0490
 4OX  HC32  H  HCH2  0   0.277  -1.1307   0.8257  -3.0555
 4OX  HC51  H  HCH2  0   0.264  -1.1712  -0.8072  -0.5592
 4OX  HC52  H  HCH2  0   0.267  -1.1203   0.9276  -0.5640
 4OX  HC61  H  HCH2  0   0.224   0.9852   0.8839   0.8184
 4OX  HC62  H  HCH2  0   0.224   0.9489  -0.8663   0.8159

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
 4OX  C7   C8    single  1.523  0.020  1.523
 4OX  C7   C6    single  1.524  0.020  1.524
 4OX  C7   HC71  single  0.970  0.020  1.090
 4OX  C7   HC72  single  0.970  0.020  1.090
 4OX  C8   C9    single  1.520  0.020  1.520
 4OX  C8   HC81  single  0.970  0.020  1.090
 4OX  C8   HC82  single  0.970  0.020  1.090
 4OX  C9   C10   single  1.503  0.020  1.503
 4OX  C9   HC91  single  0.970  0.020  1.090
 4OX  C9   HC92  single  0.970  0.020  1.090
 4OX  C10  OT1   single  1.331  0.020  1.331
 4OX  C10  OT2   double  1.206  0.020  1.206
 4OX  OT1  HT1   single  0.850  0.020  0.980
 4OX  O1   C1    double  1.206  0.020  1.206
 4OX  C1   OH1   single  1.329  0.020  1.329
 4OX  C1   C2    single  1.504  0.020  1.504
 4OX  OH1  HH1   single  0.850  0.020  0.980
 4OX  C2   C3    single  1.516  0.020  1.516
 4OX  C2   HC21  single  0.970  0.020  1.090
 4OX  C2   HC22  single  0.970  0.020  1.090
 4OX  C3   C4    single  1.509  0.020  1.509
 4OX  C3   HC31  single  0.970  0.020  1.090
 4OX  C3   HC32  single  0.970  0.020  1.090
 4OX  C4   C5    single  1.507  0.020  1.507
 4OX  C4   O4L   double  1.210  0.020  1.210
 4OX  C5   C6    single  1.519  0.020  1.519
 4OX  C5   HC51  single  0.970  0.020  1.090
 4OX  C5   HC52  single  0.970  0.020  1.090
 4OX  C6   HC61  single  0.970  0.020  1.090
 4OX  C6   HC62  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
 4OX  HC72  C7   HC71  106.05  3.000
 4OX  HC72  C7   C6    109.49  3.000
 4OX  HC71  C7   C6    109.43  3.000
 4OX  HC72  C7   C8    109.52  3.000
 4OX  HC71  C7   C8    109.50  3.000
 4OX  C6    C7   C8    112.64  3.000
 4OX  HC82  C8   HC81  106.49  3.000
 4OX  HC82  C8   C9    109.88  3.000
 4OX  HC81  C8   C9    109.88  3.000
 4OX  HC82  C8   C7    109.43  3.000
 4OX  HC81  C8   C7    109.45  3.000
 4OX  C9    C8   C7    111.58  3.000
 4OX  HC92  C9   HC91  105.32  3.000
 4OX  HC92  C9   C10   108.01  3.000
 4OX  HC91  C9   C10   108.15  3.000
 4OX  HC92  C9   C8    110.47  3.000
 4OX  HC91  C9   C8    110.49  3.000
 4OX  C10   C9   C8    113.99  3.000
 4OX  OT2   C10  OT1   122.86  3.000
 4OX  OT2   C10  C9    125.33  3.000
 4OX  OT1   C10  C9    111.81  3.000
 4OX  HT1   OT1  C10   109.94  3.000
 4OX  C2    C1   OH1   111.57  3.000
 4OX  C2    C1   O1    125.39  3.000
 4OX  OH1   C1   O1    123.04  3.000
 4OX  HH1   OH1  C1    110.00  3.000
 4OX  HC22  C2   HC21  105.57  3.000
 4OX  HC22  C2   C3    110.94  3.000
 4OX  HC21  C2   C3    111.06  3.000
 4OX  HC22  C2   C1    107.94  3.000
 4OX  HC21  C2   C1    108.29  3.000
 4OX  C3    C2   C1    112.73  3.000
 4OX  HC32  C3   HC31  105.07  3.000
 4OX  HC32  C3   C4    107.97  3.000
 4OX  HC31  C3   C4    107.58  3.000
 4OX  HC32  C3   C2    111.10  3.000
 4OX  HC31  C3   C2    110.98  3.000
 4OX  C4    C3   C2    113.71  3.000
 4OX  O4L   C4   C5    122.49  3.000
 4OX  O4L   C4   C3    122.18  3.000
 4OX  C5    C4   C3    115.33  3.000
 4OX  HC52  C5   HC51  104.66  3.000
 4OX  HC52  C5   C6    110.52  3.000
 4OX  HC51  C5   C6    110.64  3.000
 4OX  HC52  C5   C4    107.50  3.000
 4OX  HC51  C5   C4    107.73  3.000
 4OX  C6    C5   C4    115.21  3.000
 4OX  HC62  C6   HC61  106.35  3.000
 4OX  HC62  C6   C5    109.89  3.000
 4OX  HC61  C6   C5    109.92  3.000
 4OX  HC62  C6   C7    109.35  3.000
 4OX  HC61  C6   C7    109.38  3.000
 4OX  C5    C6   C7    111.80  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
 4OX  CONST_01  HT1  OT1  C10  C9   180.00   0.0  0
 4OX  CONST_02  HH1  OH1  C1   O1     0.00   0.0  0
 4OX  Var_01    C10  C9   C8   C7  -179.96  30.0  3
 4OX  Var_02    C4   C5   C6   C7  -179.62  30.0  1
 4OX  Var_03    C5   C6   C7   C8  -179.85  30.0  3
 4OX  Var_04    OT1  C10  C9   C8  -179.10  30.0  3
 4OX  Var_05    C6   C7   C8   C9  -179.92  30.0  1
 4OX  Var_06    C3   C2   C1   O1    -2.41  30.0  3
 4OX  Var_07    C4   C3   C2   C1   179.67  30.0  3
 4OX  Var_08    C5   C4   C3   C2   177.82  30.0  3
 4OX  Var_09    C6   C5   C4   C3   177.96  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
 4OX  plan-1  C3   0.020
 4OX  plan-1  C4   0.020
 4OX  plan-1  C5   0.020
 4OX  plan-1  O4L  0.020
 4OX  plan-2  C9   0.020
 4OX  plan-2  C10  0.020
 4OX  plan-2  OT1  0.020
 4OX  plan-2  OT2  0.020
 4OX  plan-2  HT1  0.020
 4OX  plan-3  O1   0.020
 4OX  plan-3  C1   0.020
 4OX  plan-3  OH1  0.020
 4OX  plan-3  C2   0.020
 4OX  plan-3  HH1  0.020

