# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 06:06:46 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 17-hydroxy-3,6,9,12,15-pentaoxaheptadecan-1-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCCOCCOCCOCC(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
 OP2  OP2  '17-hydroxy-3,6,9,12,15-pentaoxaheptadecan-1-oic acid'  ligand  43  20  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OP2
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
 OP2  O6    O  OC    -1  -0.631   7.7016   1.5935  -0.5172
 OP2  C12   C  C      0   0.365   6.8483   0.8082  -0.0556
 OP2  C11   C  CH2    0  -0.276   5.8455   0.2855  -1.0955
 OP2  O5    O  O2     0  -0.481   4.8950  -0.5712  -0.5197
 OP2  C10   C  CH2    0  -0.163   3.9670  -1.0556  -1.4516
 OP2  C9    C  CH2    0  -0.170   2.9571  -1.9310  -0.7530
 OP2  O4    O  O2     0  -0.485   2.1775  -1.1525   0.1192
 OP2  C8    C  CH2    0  -0.169   1.2454  -1.9129   0.8432
 OP2  C7    C  CH2    0  -0.170   0.4394  -1.0105   1.7419
 OP2  O3    O  O2     0  -0.485  -0.3465  -0.1441   0.9640
 OP2  C6    C  CH2    0  -0.169  -1.1260   0.7269   1.7429
 OP2  C5    C  CH2    0  -0.169  -1.9279   1.6348   0.8464
 OP2  O2    O  O2     0  -0.485  -2.8663   0.8812   0.1224
 OP2  C4    C  CH2    0  -0.169  -3.6469   1.6696  -0.7393
 OP2  C3    C  CH2    0  -0.168  -4.6562   0.8049  -1.4498
 OP2  O1    O  O2     0  -0.486  -5.5806   0.2984  -0.5218
 OP2  C2    C  CH2    0  -0.160  -6.5654  -0.5080  -1.1171
 OP2  C1    C  CH2    0  -0.185  -7.5031  -1.0364  -0.0618
 OP2  OBC   O  O      0  -0.600   6.7335   0.4198   1.1176
 OP2  OXT   O  OH1    0  -0.672  -8.2099   0.0348   0.5209
 OP2  H111  H  HCH2   0   0.200   5.3551   1.1456  -1.5769
 OP2  H112  H  HCH2   0   0.199   6.4041  -0.2265  -1.8949
 OP2  H101  H  HCH2   0   0.197   3.4522  -0.2319  -1.9693
 OP2  H102  H  HCH2   0   0.199   4.4575  -1.6576  -2.2311
 OP2  H91C  H  HCH2   0   0.204   2.3317  -2.4161  -1.5156
 OP2  H92C  H  HCH2   0   0.202   3.4745  -2.7348  -0.2091
 OP2  H81C  H  HCH2   0   0.203   0.5741  -2.4651   0.1695
 OP2  H82C  H  HCH2   0   0.206   1.7479  -2.6611   1.4725
 OP2  H71C  H  HCH2   0   0.207  -0.1872  -1.6423   2.3868
 OP2  H72C  H  HCH2   0   0.205   1.1108  -0.4460   2.4050
 OP2  H61C  H  HCH2   0   0.204  -1.7995   0.1668   2.4076
 OP2  H62C  H  HCH2   0   0.207  -0.4945   1.3551   2.3864
 OP2  H51C  H  HCH2   0   0.207  -2.4253   2.3849   1.4772
 OP2  H52C  H  HCH2   0   0.205  -1.2547   2.1837   0.1720
 OP2  H41C  H  HCH2   0   0.204  -4.1648   2.4662  -0.1855
 OP2  H42C  H  HCH2   0   0.207  -3.0234   2.1644  -1.4970
 OP2  H31C  H  HCH2   0   0.206  -5.1547   1.4208  -2.2117
 OP2  H32C  H  HCH2   0   0.204  -4.1454  -0.0095  -1.9843
 OP2  H21C  H  HCH2   0   0.201  -7.1321   0.0554  -1.8730
 OP2  H22C  H  HCH2   0   0.204  -6.1140  -1.3664  -1.6341
 OP2  H11C  H  HCH2   0   0.202  -8.1751  -1.7526  -0.5514
 OP2  H12C  H  HCH2   0   0.200  -6.9285  -1.5999   0.6850
 OP2  HXT   H  HOH1   0   0.455  -8.8031  -0.3282   1.1841

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
 OP2  O6   C12   deloc   1.248  0.020  1.248
 OP2  C12  C11   single  1.536  0.020  1.536
 OP2  C12  OBC   deloc   1.241  0.020  1.241
 OP2  C11  O5    single  1.403  0.020  1.403
 OP2  O5   C10   single  1.402  0.020  1.402
 OP2  C10  C9    single  1.508  0.020  1.508
 OP2  C9   O4    single  1.405  0.020  1.405
 OP2  O4   C8    single  1.404  0.020  1.404
 OP2  C8   C7    single  1.507  0.020  1.507
 OP2  C7   O3    single  1.405  0.020  1.405
 OP2  O3   C6    single  1.405  0.020  1.405
 OP2  C6   C5    single  1.507  0.020  1.507
 OP2  C5   O2    single  1.405  0.020  1.405
 OP2  O2   C4    single  1.405  0.020  1.405
 OP2  C4   C3    single  1.507  0.020  1.507
 OP2  C3   O1    single  1.404  0.020  1.404
 OP2  O1   C2    single  1.405  0.020  1.405
 OP2  C2   C1    single  1.507  0.020  1.507
 OP2  C1   OXT   single  1.409  0.020  1.409
 OP2  C11  H111  single  0.970  0.020  1.090
 OP2  C11  H112  single  0.970  0.020  1.090
 OP2  C10  H101  single  0.970  0.020  1.090
 OP2  C10  H102  single  0.970  0.020  1.090
 OP2  C9   H91C  single  0.970  0.020  1.090
 OP2  C9   H92C  single  0.970  0.020  1.090
 OP2  C8   H81C  single  0.970  0.020  1.090
 OP2  C8   H82C  single  0.970  0.020  1.090
 OP2  C7   H71C  single  0.970  0.020  1.090
 OP2  C7   H72C  single  0.970  0.020  1.090
 OP2  C6   H61C  single  0.970  0.020  1.090
 OP2  C6   H62C  single  0.970  0.020  1.090
 OP2  C5   H51C  single  0.970  0.020  1.090
 OP2  C5   H52C  single  0.970  0.020  1.090
 OP2  C4   H41C  single  0.970  0.020  1.090
 OP2  C4   H42C  single  0.970  0.020  1.090
 OP2  C3   H31C  single  0.970  0.020  1.090
 OP2  C3   H32C  single  0.970  0.020  1.090
 OP2  C2   H21C  single  0.970  0.020  1.090
 OP2  C2   H22C  single  0.970  0.020  1.090
 OP2  C1   H11C  single  0.970  0.020  1.090
 OP2  C1   H12C  single  0.970  0.020  1.090
 OP2  OXT  HXT   single  0.850  0.020  0.980

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
 OP2  OBC   C12  C11   118.23  3.000
 OP2  OBC   C12  O6    127.57  3.000
 OP2  C11   C12  O6    114.20  3.000
 OP2  H112  C11  H111  105.77  3.000
 OP2  H112  C11  O5    110.95  3.000
 OP2  H111  C11  O5    110.78  3.000
 OP2  H112  C11  C12   108.57  3.000
 OP2  H111  C11  C12   108.72  3.000
 OP2  O5    C11  C12   111.85  3.000
 OP2  C10   O5   C11   112.75  3.000
 OP2  H102  C10  H101  106.54  3.000
 OP2  H102  C10  C9    108.01  3.000
 OP2  H101  C10  C9    109.82  3.000
 OP2  H102  C10  O5    111.40  3.000
 OP2  H101  C10  O5    111.33  3.000
 OP2  C9    C10  O5    109.64  3.000
 OP2  H92C  C9   H91C  106.75  3.000
 OP2  H92C  C9   O4    111.03  3.000
 OP2  H91C  C9   O4    111.07  3.000
 OP2  H92C  C9   C10   109.77  3.000
 OP2  H91C  C9   C10   108.41  3.000
 OP2  O4    C9   C10   109.72  3.000
 OP2  C8    O4   C9    112.85  3.000
 OP2  H82C  C8   H81C  106.74  3.000
 OP2  H82C  C8   C7    108.10  3.000
 OP2  H81C  C8   C7    109.84  3.000
 OP2  H82C  C8   O4    111.13  3.000
 OP2  H81C  C8   O4    111.18  3.000
 OP2  C7    C8   O4    109.77  3.000
 OP2  H72C  C7   H71C  106.82  3.000
 OP2  H72C  C7   O3    111.03  3.000
 OP2  H71C  C7   O3    111.14  3.000
 OP2  H72C  C7   C8    109.90  3.000
 OP2  H71C  C7   C8    108.10  3.000
 OP2  O3    C7   C8    109.77  3.000
 OP2  C6    O3   C7    112.69  3.000
 OP2  H62C  C6   H61C  106.81  3.000
 OP2  H62C  C6   C5    108.04  3.000
 OP2  H61C  C6   C5    109.91  3.000
 OP2  H62C  C6   O3    111.12  3.000
 OP2  H61C  C6   O3    111.06  3.000
 OP2  C5    C6   O3    109.81  3.000
 OP2  H52C  C5   H51C  106.76  3.000
 OP2  H52C  C5   O2    111.15  3.000
 OP2  H51C  C5   O2    111.08  3.000
 OP2  H52C  C5   C6    109.87  3.000
 OP2  H51C  C5   C6    108.09  3.000
 OP2  O2    C5   C6    109.81  3.000
 OP2  C4    O2   C5    112.73  3.000
 OP2  H42C  C4   H41C  106.76  3.000
 OP2  H42C  C4   C3    108.26  3.000
 OP2  H41C  C4   C3    109.73  3.000
 OP2  H42C  C4   O2    111.12  3.000
 OP2  H41C  C4   O2    111.05  3.000
 OP2  C3    C4   O2    109.83  3.000
 OP2  H32C  C3   H31C  106.77  3.000
 OP2  H32C  C3   O1    111.09  3.000
 OP2  H31C  C3   O1    111.20  3.000
 OP2  H32C  C3   C4    110.05  3.000
 OP2  H31C  C3   C4    107.99  3.000
 OP2  O1    C3   C4    109.65  3.000
 OP2  C2    O1   C3    112.85  3.000
 OP2  H22C  C2   H21C  106.76  3.000
 OP2  H22C  C2   C1    108.13  3.000
 OP2  H21C  C2   C1    109.89  3.000
 OP2  H22C  C2   O1    111.08  3.000
 OP2  H21C  C2   O1    110.99  3.000
 OP2  C1    C2   O1    109.91  3.000
 OP2  H12C  C1   H11C  106.80  3.000
 OP2  H12C  C1   OXT   111.80  3.000
 OP2  H11C  C1   OXT   111.92  3.000
 OP2  H12C  C1   C2    109.30  3.000
 OP2  H11C  C1   C2    107.30  3.000
 OP2  OXT   C1   C2    109.57  3.000
 OP2  HXT   OXT  C1    107.93  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
 OP2  Var_01  O5   C11  C12  O6   -178.85  30.0  3
 OP2  Var_02  C9   C10  O5   C11  -178.25  30.0  3
 OP2  Var_03  O4   C9   C10  O5     66.73  30.0  3
 OP2  Var_04  C7   C8   O4   C9   -179.37  30.0  3
 OP2  Var_05  O3   C7   C8   O4     65.82  30.0  3
 OP2  Var_06  C5   C6   O3   C7    179.34  30.0  3
 OP2  Var_07  O2   C5   C6   O3     65.82  30.0  3
 OP2  Var_08  C3   C4   O2   C5   -178.28  30.0  3
 OP2  Var_09  O1   C3   C4   O2     66.30  30.0  3
 OP2  Var_10  C1   C2   O1   C3    178.90  30.0  3
 OP2  Var_11  OXT  C1   C2   O1     65.03  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
 OP2  plan-1  O6   0.020
 OP2  plan-1  C12  0.020
 OP2  plan-1  C11  0.020
 OP2  plan-1  OBC  0.020

