# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 01:52:31 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 2,5,8,11,14-pentaoxahexadecan-16-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOCCOCCOCCOCCO
#
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
 1PG  1PG  2,5,8,11,14-pentaoxahexadecan-16-ol  ligand  41  17  .  2020-10-20  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1PG
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
 1PG  C2    C  CH2   0  -0.168  -1.4086   0.0835  -5.2780
 1PG  C1    C  CH3   0  -0.394  -0.5544   1.5056  -6.9230
 1PG  O1    O  O2    0  -0.484  -0.3209   0.3825  -6.1143
 1PG  O2    O  O2    0  -0.486  -0.0407  -0.7629  -3.5218
 1PG  C3    C  CH2   0  -0.167  -1.0748  -1.1023  -4.4099
 1PG  C4    C  CH2   0  -0.169   0.3132  -1.8202  -2.6676
 1PG  C5    C  CH2   0  -0.168   1.4330  -1.3868  -1.7574
 1PG  O3    O  O2    0  -0.486   0.9831  -0.3731  -0.8949
 1PG  C6    C  CH2   0  -0.169   1.9926   0.0947  -0.0370
 1PG  C7    C  CH2   0  -0.169   1.4610   1.2174   0.8152
 1PG  O4    O  O2    0  -0.486   0.4846   0.7311   1.7006
 1PG  C8    C  CH2   0  -0.169  -0.0649   1.7445   2.5038
 1PG  C9    C  CH2   0  -0.169  -1.1033   1.1614   3.4267
 1PG  O5    O  O2    0  -0.486  -0.4902   0.2979   4.3487
 1PG  C10   C  CH2   0  -0.159  -1.4012  -0.2603   5.2617
 1PG  C11   C  CH2   0  -0.185  -0.6697  -1.1490   6.2353
 1PG  O6    O  OH1   0  -0.672   0.1863  -0.3656   7.0350
 1PG  H21   H  HCH2  0   0.203  -1.6710   0.9456  -4.6471
 1PG  H22   H  HCH2  0   0.205  -2.3049  -0.1632  -5.8648
 1PG  H11   H  HCH3  0   0.233   0.3267   1.6623  -7.5445
 1PG  H12   H  HCH3  0   0.202  -1.4212   1.3695  -7.5813
 1PG  H13   H  HCH3  0   0.203  -0.7239   2.4132  -6.3309
 1PG  H31   H  HCH2  0   0.206  -1.9842  -1.3940  -3.8660
 1PG  H32   H  HCH2  0   0.204  -0.7920  -1.9597  -5.0379
 1PG  H41   H  HCH2  0   0.204  -0.5495  -2.1529  -2.0720
 1PG  H42   H  HCH2  0   0.207   0.6599  -2.6928  -3.2386
 1PG  H51   H  HCH2  0   0.207   1.7742  -2.2659  -1.1929
 1PG  H52   H  HCH2  0   0.204   2.2884  -1.0422  -2.3564
 1PG  H61   H  HCH2  0   0.205   2.3777  -0.7150   0.6000
 1PG  H62   H  HCH2  0   0.207   2.8474   0.4817  -0.6090
 1PG  H71   H  HCH2  0   0.207   2.3044   1.6609   1.3624
 1PG  H72   H  HCH2  0   0.204   1.0495   2.0090   0.1719
 1PG  H81   H  HCH2  0   0.204   0.7159   2.2509   3.0898
 1PG  H82   H  HCH2  0   0.207  -0.5491   2.5155   1.8882
 1PG  H91   H  HCH2  0   0.206  -1.6095   1.9919   3.9384
 1PG  H92   H  HCH2  0   0.203  -1.8712   0.6357   2.8404
 1PG  H101  H  HCH2  0   0.202  -1.9445   0.5262   5.8066
 1PG  H102  H  HCH2  0   0.203  -2.1576  -0.8677   4.7449
 1PG  H111  H  HCH2  0   0.201  -1.4258  -1.6723   6.8341
 1PG  H112  H  HCH2  0   0.201  -0.1183  -1.9181   5.6790
 1PG  HO6   H  HOH1  0   0.455   0.6616  -0.9524   7.6295

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
 1PG  C2   O1    single  1.404  0.020  1.404
 1PG  C2   C3    single  1.507  0.020  1.507
 1PG  C2   H21   single  0.970  0.020  1.090
 1PG  C2   H22   single  0.970  0.020  1.090
 1PG  C1   O1    single  1.404  0.020  1.404
 1PG  C1   H11   single  0.970  0.020  1.090
 1PG  C1   H12   single  0.970  0.020  1.090
 1PG  C1   H13   single  0.970  0.020  1.090
 1PG  O2   C3    single  1.405  0.020  1.405
 1PG  O2   C4    single  1.404  0.020  1.404
 1PG  C3   H31   single  0.970  0.020  1.090
 1PG  C3   H32   single  0.970  0.020  1.090
 1PG  C4   C5    single  1.507  0.020  1.507
 1PG  C4   H41   single  0.970  0.020  1.090
 1PG  C4   H42   single  0.970  0.020  1.090
 1PG  C5   O3    single  1.405  0.020  1.405
 1PG  C5   H51   single  0.970  0.020  1.090
 1PG  C5   H52   single  0.970  0.020  1.090
 1PG  O3   C6    single  1.405  0.020  1.405
 1PG  C6   C7    single  1.506  0.020  1.506
 1PG  C6   H61   single  0.970  0.020  1.090
 1PG  C6   H62   single  0.970  0.020  1.090
 1PG  C7   O4    single  1.405  0.020  1.405
 1PG  C7   H71   single  0.970  0.020  1.090
 1PG  C7   H72   single  0.970  0.020  1.090
 1PG  O4   C8    single  1.405  0.020  1.405
 1PG  C8   C9    single  1.507  0.020  1.507
 1PG  C8   H81   single  0.970  0.020  1.090
 1PG  C8   H82   single  0.970  0.020  1.090
 1PG  C9   O5    single  1.404  0.020  1.404
 1PG  C9   H91   single  0.970  0.020  1.090
 1PG  C9   H92   single  0.970  0.020  1.090
 1PG  O5   C10   single  1.405  0.020  1.405
 1PG  C10  C11   single  1.508  0.020  1.508
 1PG  C10  H101  single  0.970  0.020  1.090
 1PG  C10  H102  single  0.970  0.020  1.090
 1PG  C11  O6    single  1.409  0.020  1.409
 1PG  C11  H111  single  0.970  0.020  1.090
 1PG  C11  H112  single  0.970  0.020  1.090
 1PG  O6   HO6   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
 1PG  H22   C2   H21   106.71  3.000
 1PG  H22   C2   C3    108.14  3.000
 1PG  H21   C2   C3    109.82  3.000
 1PG  H22   C2   O1    111.19  3.000
 1PG  H21   C2   O1    111.07  3.000
 1PG  C3    C2   O1    109.82  3.000
 1PG  H13   C1   H12   107.73  3.000
 1PG  H13   C1   H11   108.29  3.000
 1PG  H12   C1   H11   108.33  3.000
 1PG  H13   C1   O1    112.14  3.000
 1PG  H12   C1   O1    112.21  3.000
 1PG  H11   C1   O1    108.01  3.000
 1PG  C1    O1   C2    112.62  3.000
 1PG  C4    O2   C3    112.84  3.000
 1PG  H32   C3   H31   106.77  3.000
 1PG  H32   C3   O2    111.10  3.000
 1PG  H31   C3   O2    111.13  3.000
 1PG  H32   C3   C2    109.96  3.000
 1PG  H31   C3   C2    108.10  3.000
 1PG  O2    C3   C2    109.70  3.000
 1PG  H42   C4   H41   106.78  3.000
 1PG  H42   C4   C5    107.93  3.000
 1PG  H41   C4   C5    110.05  3.000
 1PG  H42   C4   O2    111.17  3.000
 1PG  H41   C4   O2    111.06  3.000
 1PG  C5    C4   O2    109.76  3.000
 1PG  H52   C5   H51   106.79  3.000
 1PG  H52   C5   O3    110.94  3.000
 1PG  H51   C5   O3    111.18  3.000
 1PG  H52   C5   C4    109.83  3.000
 1PG  H51   C5   C4    108.12  3.000
 1PG  O3    C5   C4    109.90  3.000
 1PG  C6    O3   C5    112.64  3.000
 1PG  H62   C6   H61   106.76  3.000
 1PG  H62   C6   C7    107.84  3.000
 1PG  H61   C6   C7    110.16  3.000
 1PG  H62   C6   O3    111.00  3.000
 1PG  H61   C6   O3    111.11  3.000
 1PG  C7    C6   O3    109.88  3.000
 1PG  H72   C7   H71   106.74  3.000
 1PG  H72   C7   O4    110.96  3.000
 1PG  H71   C7   O4    111.06  3.000
 1PG  H72   C7   C6    109.73  3.000
 1PG  H71   C7   C6    108.16  3.000
 1PG  O4    C7   C6    110.10  3.000
 1PG  C8    O4   C7    112.48  3.000
 1PG  H82   C8   H81   106.75  3.000
 1PG  H82   C8   C9    108.12  3.000
 1PG  H81   C8   C9    109.94  3.000
 1PG  H82   C8   O4    110.99  3.000
 1PG  H81   C8   O4    111.04  3.000
 1PG  C9    C8   O4    109.91  3.000
 1PG  H92   C9   H91   106.73  3.000
 1PG  H92   C9   O5    111.16  3.000
 1PG  H91   C9   O5    111.11  3.000
 1PG  H92   C9   C8    109.85  3.000
 1PG  H91   C9   C8    108.07  3.000
 1PG  O5    C9   C8    109.83  3.000
 1PG  C10   O5   C9    112.82  3.000
 1PG  H102  C10  H101  106.74  3.000
 1PG  H102  C10  C11   108.17  3.000
 1PG  H101  C10  C11   109.95  3.000
 1PG  H102  C10  O5    111.10  3.000
 1PG  H101  C10  O5    110.97  3.000
 1PG  C11   C10  O5    109.83  3.000
 1PG  H112  C11  H111  106.77  3.000
 1PG  H112  C11  O6    111.84  3.000
 1PG  H111  C11  O6    111.96  3.000
 1PG  H112  C11  C10   109.24  3.000
 1PG  H111  C11  C10   107.40  3.000
 1PG  O6    C11  C10   109.48  3.000
 1PG  HO6   O6   C11   108.18  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
 1PG  Var_01  C3   C2   O1   C1  -178.24  30.0  1
 1PG  Var_02  O2   C3   C2   O1    66.05  30.0  3
 1PG  Var_03  O3   C5   C4   O2    65.60  30.0  3
 1PG  Var_04  C5   C4   O2   C3   179.45  30.0  3
 1PG  Var_05  C7   C6   O3   C5   177.52  30.0  3
 1PG  Var_06  O4   C7   C6   O3    66.89  30.0  3
 1PG  Var_07  C9   C8   O4   C7   179.91  30.0  3
 1PG  Var_08  O5   C9   C8   O4    66.37  30.0  3
 1PG  Var_09  C11  C10  O5   C9  -178.77  30.0  3
 1PG  Var_10  O6   C11  C10  O5    66.13  30.0  3
 1PG  Var_11  H11  C1   O1   C2  -179.40  30.0  3

