# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 04:19:12 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  29  15  .  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_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  -0.412  -0.6453  -0.0232   2.0050
 4OX  C8    C  CH2    0  -0.403   0.1024  -0.0334   3.3330
 4OX  C9    C  CH2    0  -0.581  -0.8327  -0.0535   4.5312
 4OX  C10   C  C      0   0.410  -0.1616  -0.0904   5.9155
 4OX  OT1   O  OC    -1  -0.635  -0.9342  -0.0544   6.8976
 4OX  OT2   O  O      0  -0.610   1.0826  -0.1567   5.9604
 4OX  O1    O  O      0  -0.608  -1.5908   0.0453  -5.5738
 4OX  C1    C  C      0   0.417  -0.3478  -0.0252  -5.6371
 4OX  OH1   O  OC    -1  -0.631   0.3364  -0.1049  -6.6788
 4OX  C2    C  CH2    0  -0.586   0.4463  -0.0129  -4.3174
 4OX  C3    C  CH2    0  -0.543  -0.4050   0.0288  -3.0640
 4OX  C4    C  C      0   0.404   0.3596   0.0084  -1.7647
 4OX  C5    C  CH2    0  -0.550  -0.4867  -0.0123  -0.5140
 4OX  C6    C  CH2    0  -0.413   0.2831  -0.0021   0.7961
 4OX  O4L   O  O      0  -0.418   1.5706   0.0073  -1.7186
 4OX  HC71  H  HCH2   0   0.205  -1.2974  -0.9025   1.9464
 4OX  HC72  H  HCH2   0   0.205  -1.3116   0.8464   1.9661
 4OX  HC81  H  HCH2   0   0.201   0.7546   0.8440   3.3859
 4OX  HC82  H  HCH2   0   0.201   0.7661  -0.9022   3.3670
 4OX  HC91  H  HCH2   0   0.216  -1.5032  -0.9184   4.4563
 4OX  HC92  H  HCH2   0   0.215  -1.4963   0.8185   4.4946
 4OX  HC21  H  HCH2   0   0.229   1.1272   0.8438  -4.3393
 4OX  HC22  H  HCH2   0   0.227   1.0962  -0.8931  -4.3029
 4OX  HC31  H  HCH2   0   0.253  -1.1119  -0.8068  -3.0449
 4OX  HC32  H  HCH2   0   0.256  -1.0409   0.9206  -3.0543
 4OX  HC51  H  HCH2   0   0.259  -1.1345  -0.8953  -0.5696
 4OX  HC52  H  HCH2   0   0.258  -1.1759   0.8389  -0.5629
 4OX  HC61  H  HCH2   0   0.217   0.9221   0.8842   0.8456
 4OX  HC62  H  HCH2   0   0.217   0.9532  -0.8653   0.8400

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  1.524  0.020  1.524
 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  1.539  0.020  1.539
 4OX  C9   HC91  single  0.970  0.020  1.090
 4OX  C9   HC92  single  0.970  0.020  1.090
 4OX  C10  OT1   deloc   1.250  0.020  1.250
 4OX  C10  OT2   deloc   1.247  0.020  1.247
 4OX  O1   C1    deloc   1.247  0.020  1.247
 4OX  C1   OH1   deloc   1.249  0.020  1.249
 4OX  C1   C2    single  1.540  0.020  1.540
 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  1.508  0.020  1.508
 4OX  C3   HC31  single  0.970  0.020  1.090
 4OX  C3   HC32  single  0.970  0.020  1.090
 4OX  C4   C5    single  1.510  0.020  1.510
 4OX  C4   O4L   double  1.212  0.020  1.212
 4OX  C5   C6    single  1.520  0.020  1.520
 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  105.83  3.000
 4OX  HC72  C7   C6    109.34  3.000
 4OX  HC71  C7   C6    109.33  3.000
 4OX  HC72  C7   C8    109.53  3.000
 4OX  HC71  C7   C8    109.45  3.000
 4OX  C6    C7   C8    113.10  3.000
 4OX  HC82  C8   HC81  105.88  3.000
 4OX  HC82  C8   C9    109.77  3.000
 4OX  HC81  C8   C9    109.82  3.000
 4OX  HC82  C8   C7    109.27  3.000
 4OX  HC81  C8   C7    109.22  3.000
 4OX  C9    C8   C7    112.65  3.000
 4OX  HC92  C9   HC91  104.77  3.000
 4OX  HC92  C9   C10   108.24  3.000
 4OX  HC91  C9   C10   108.00  3.000
 4OX  HC92  C9   C8    109.60  3.000
 4OX  HC91  C9   C8    109.43  3.000
 4OX  C10   C9   C8    116.18  3.000
 4OX  OT2   C10  OT1   126.16  3.000
 4OX  OT2   C10  C9    117.96  3.000
 4OX  OT1   C10  C9    115.88  3.000
 4OX  C2    C1   OH1   115.64  3.000
 4OX  C2    C1   O1    118.04  3.000
 4OX  OH1   C1   O1    126.32  3.000
 4OX  HC22  C2   HC21  105.09  3.000
 4OX  HC22  C2   C3    110.17  3.000
 4OX  HC21  C2   C3    110.14  3.000
 4OX  HC22  C2   C1    108.13  3.000
 4OX  HC21  C2   C1    108.05  3.000
 4OX  C3    C2   C1    114.78  3.000
 4OX  HC32  C3   HC31  104.27  3.000
 4OX  HC32  C3   C4    107.32  3.000
 4OX  HC31  C3   C4    107.59  3.000
 4OX  HC32  C3   C2    110.84  3.000
 4OX  HC31  C3   C2    110.86  3.000
 4OX  C4    C3   C2    115.30  3.000
 4OX  O4L   C4   C5    121.90  3.000
 4OX  O4L   C4   C3    122.65  3.000
 4OX  C5    C4   C3    115.44  3.000
 4OX  HC52  C5   HC51  104.57  3.000
 4OX  HC52  C5   C6    110.59  3.000
 4OX  HC51  C5   C6    110.39  3.000
 4OX  HC52  C5   C4    107.74  3.000
 4OX  HC51  C5   C4    107.46  3.000
 4OX  C6    C5   C4    115.47  3.000
 4OX  HC62  C6   HC61  106.24  3.000
 4OX  HC62  C6   C5    109.86  3.000
 4OX  HC61  C6   C5    109.91  3.000
 4OX  HC62  C6   C7    109.29  3.000
 4OX  HC61  C6   C7    109.34  3.000
 4OX  C5    C6   C7    112.03  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  Var_01  C10  C9   C8  C7   178.94  30.0  3
 4OX  Var_02  C4   C5   C6  C7   179.96  30.0  1
 4OX  Var_03  C5   C6   C7  C8   179.19  30.0  3
 4OX  Var_04  OT1  C10  C9  C8   177.33  30.0  3
 4OX  Var_05  C6   C7   C8  C9   179.96  30.0  1
 4OX  Var_06  C3   C2   C1  O1     2.39  30.0  3
 4OX  Var_07  C4   C3   C2  C1   178.62  30.0  3
 4OX  Var_08  C5   C4   C3  C2  -177.39  30.0  3
 4OX  Var_09  C6   C5   C4  C3  -178.71  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-3  O1   0.020
 4OX  plan-3  C1   0.020
 4OX  plan-3  OH1  0.020
 4OX  plan-3  C2   0.020

