# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 20 14:16:39 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  44  20  .  2021-08-17  2022-11-17
;
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  OH1   0  -0.595   7.6769   1.3247  -0.8440
 OP2  C12   C  C     0   0.495   6.7564   0.5868  -0.2371
 OP2  C11   C  CH2   0  -0.239   5.7369   0.0857  -1.2286
 OP2  O5    O  O2    0  -0.478   4.7719  -0.6481  -0.5460
 OP2  C10   C  CH2   0  -0.175   3.7918  -1.1799  -1.4066
 OP2  C9    C  CH2   0  -0.169   2.7972  -1.9741  -0.6014
 OP2  O4    O  O2    0  -0.485   2.0802  -1.1159   0.2486
 OP2  C8    C  CH2   0  -0.170   1.1404  -1.7986   1.0384
 OP2  C7    C  CH2   0  -0.170   0.3995  -0.8222   1.9145
 OP2  O3    O  O2    0  -0.485  -0.3672   0.0473   1.1208
 OP2  C6    C  CH2   0  -0.169  -1.1408   0.9346   1.8873
 OP2  C5    C  CH2   0  -0.170  -1.9273   1.8466   0.9812
 OP2  O2    O  O2    0  -0.484  -2.8413   1.0946   0.2254
 OP2  C4    C  CH2   0  -0.170  -3.6728   1.8960  -0.5746
 OP2  C3    C  CH2   0  -0.168  -4.5708   1.0231  -1.4129
 OP2  O1    O  O2    0  -0.485  -5.4288   0.2837  -0.5827
 OP2  C2    C  CH2   0  -0.161  -6.3087  -0.5376  -1.3076
 OP2  C1    C  CH2   0  -0.184  -7.1275  -1.3780  -0.3611
 OP2  OBC   O  O     0  -0.431   6.7448   0.3521   0.9415
 OP2  OXT   O  OH1   0  -0.672  -7.9576  -0.5456   0.4161
 OP2  H6    H  HOH1  0   0.487   8.3310   1.6384  -0.2016
 OP2  H111  H  HCH2  0   0.251   5.3080   0.9476  -1.7603
 OP2  H112  H  HCH2  0   0.251   6.2583  -0.5155  -1.9886
 OP2  H101  H  HCH2  0   0.213   3.2786  -0.3813  -1.9604
 OP2  H102  H  HCH2  0   0.215   4.2442  -1.8479  -2.1518
 OP2  H91C  H  HCH2  0   0.210   2.1259  -2.4900  -1.3020
 OP2  H92C  H  HCH2  0   0.207   3.3181  -2.7546  -0.0282
 OP2  H81C  H  HCH2  0   0.205   0.4275  -2.3541   0.4123
 OP2  H82C  H  HCH2  0   0.208   1.6321  -2.5352   1.6894
 OP2  H71C  H  HCH2  0   0.207  -0.2389  -1.3996   2.5978
 OP2  H72C  H  HCH2  0   0.206   1.1092  -0.2622   2.5404
 OP2  H61C  H  HCH2  0   0.205  -1.8251   0.3862   2.5508
 OP2  H62C  H  HCH2  0   0.207  -0.5070   1.5605   2.5309
 OP2  H51C  H  HCH2  0   0.206  -2.4441   2.5836   1.6123
 OP2  H52C  H  HCH2  0   0.205  -1.2455   2.4107   0.3283
 OP2  H41C  H  HCH2  0   0.205  -4.2775   2.5749   0.0441
 OP2  H42C  H  HCH2  0   0.207  -3.0830   2.5261  -1.2547
 OP2  H31C  H  HCH2  0   0.206  -5.1376   1.6744  -2.0932
 OP2  H32C  H  HCH2  0   0.204  -3.9637   0.3571  -2.0433
 OP2  H21C  H  HCH2  0   0.202  -6.9709   0.0637  -1.9478
 OP2  H22C  H  HCH2  0   0.203  -5.7572  -1.2176  -1.9721
 OP2  H11C  H  HCH2  0   0.202  -7.7076  -2.0824  -0.9704
 OP2  H12C  H  HCH2  0   0.200  -6.4534  -1.9789   0.2628
 OP2  HXT   H  HOH1  0   0.455  -8.4649  -1.1036   1.0122

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   single  1.327  0.020  1.327
 OP2  C12  C11   single  1.508  0.020  1.508
 OP2  C12  OBC   double  1.202  0.020  1.202
 OP2  C11  O5    single  1.391  0.020  1.391
 OP2  O5   C10   single  1.409  0.020  1.409
 OP2  C10  C9    single  1.506  0.020  1.506
 OP2  C9   O4    single  1.405  0.020  1.405
 OP2  O4   C8    single  1.405  0.020  1.405
 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  1.404  0.020  1.404
 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  O6   H6    single  0.850  0.020  0.980
 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  H6    O6   C12   110.19  3.000
 OP2  OBC   C12  C11   124.99  3.000
 OP2  OBC   C12  O6    124.33  3.000
 OP2  C11   C12  O6    110.68  3.000
 OP2  H112  C11  H111  106.20  3.000
 OP2  H112  C11  O5    112.30  3.000
 OP2  H111  C11  O5    112.34  3.000
 OP2  H112  C11  C12   108.38  3.000
 OP2  H111  C11  C12   108.73  3.000
 OP2  O5    C11  C12   108.76  3.000
 OP2  C10   O5   C11   112.46  3.000
 OP2  H102  C10  H101  107.00  3.000
 OP2  H102  C10  C9    108.30  3.000
 OP2  H101  C10  C9    110.14  3.000
 OP2  H102  C10  O5    110.95  3.000
 OP2  H101  C10  O5    111.00  3.000
 OP2  C9    C10  O5    109.39  3.000
 OP2  H92C  C9   H91C  106.77  3.000
 OP2  H92C  C9   O4    111.10  3.000
 OP2  H91C  C9   O4    111.15  3.000
 OP2  H92C  C9   C10   109.88  3.000
 OP2  H91C  C9   C10   108.07  3.000
 OP2  O4    C9   C10   109.78  3.000
 OP2  C8    O4   C9    112.63  3.000
 OP2  H82C  C8   H81C  106.78  3.000
 OP2  H82C  C8   C7    108.05  3.000
 OP2  H81C  C8   C7    109.85  3.000
 OP2  H82C  C8   O4    111.07  3.000
 OP2  H81C  C8   O4    111.06  3.000
 OP2  C7    C8   O4    109.94  3.000
 OP2  H72C  C7   H71C  106.78  3.000
 OP2  H72C  C7   O3    111.01  3.000
 OP2  H71C  C7   O3    111.06  3.000
 OP2  H72C  C7   C8    110.09  3.000
 OP2  H71C  C7   C8    107.87  3.000
 OP2  O3    C7   C8    109.93  3.000
 OP2  C6    O3   C7    112.53  3.000
 OP2  H62C  C6   H61C  106.84  3.000
 OP2  H62C  C6   C5    107.97  3.000
 OP2  H61C  C6   C5    109.87  3.000
 OP2  H62C  C6   O3    111.20  3.000
 OP2  H61C  C6   O3    110.91  3.000
 OP2  C5    C6   O3    109.97  3.000
 OP2  H52C  C5   H51C  106.76  3.000
 OP2  H52C  C5   O2    111.01  3.000
 OP2  H51C  C5   O2    111.23  3.000
 OP2  H52C  C5   C6    110.11  3.000
 OP2  H51C  C5   C6    107.81  3.000
 OP2  O2    C5   C6    109.83  3.000
 OP2  C4    O2   C5    112.72  3.000
 OP2  H42C  C4   H41C  106.82  3.000
 OP2  H42C  C4   C3    107.92  3.000
 OP2  H41C  C4   C3    110.06  3.000
 OP2  H42C  C4   O2    111.21  3.000
 OP2  H41C  C4   O2    110.93  3.000
 OP2  C3    C4   O2    109.82  3.000
 OP2  H32C  C3   H31C  106.78  3.000
 OP2  H32C  C3   O1    110.93  3.000
 OP2  H31C  C3   O1    111.27  3.000
 OP2  H32C  C3   C4    109.92  3.000
 OP2  H31C  C3   C4    107.96  3.000
 OP2  O1    C3   C4    109.89  3.000
 OP2  C2    O1   C3    112.67  3.000
 OP2  H22C  C2   H21C  106.76  3.000
 OP2  H22C  C2   C1    107.89  3.000
 OP2  H21C  C2   C1    110.07  3.000
 OP2  H22C  C2   O1    111.05  3.000
 OP2  H21C  C2   O1    110.96  3.000
 OP2  C1    C2   O1    110.01  3.000
 OP2  H12C  C1   H11C  106.79  3.000
 OP2  H12C  C1   OXT   111.81  3.000
 OP2  H11C  C1   OXT   111.97  3.000
 OP2  H12C  C1   C2    109.18  3.000
 OP2  H11C  C1   C2    107.25  3.000
 OP2  OXT   C1   C2    109.69  3.000
 OP2  HXT   OXT  C1    108.06  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  CONST_01  H6   O6   C12  C11   180.00   0.0  0
 OP2  Var_01    O5   C11  C12  O6   -178.26  30.0  3
 OP2  Var_02    C9   C10  O5   C11   179.20  30.0  3
 OP2  Var_03    O4   C9   C10  O5     66.24  30.0  3
 OP2  Var_04    C7   C8   O4   C9   -179.47  30.0  3
 OP2  Var_05    O3   C7   C8   O4     65.27  30.0  3
 OP2  Var_06    C5   C6   O3   C7    179.45  30.0  3
 OP2  Var_07    O2   C5   C6   O3     63.87  30.0  3
 OP2  Var_08    C3   C4   O2   C5    176.81  30.0  3
 OP2  Var_09    O1   C3   C4   O2     63.80  30.0  3
 OP2  Var_10    C1   C2   O1   C3    175.76  30.0  3
 OP2  Var_11    OXT  C1   C2   O1     64.84  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
 OP2  plan-1  H6   0.020

