# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 17:55:03 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 2,5,8,11,14,17-hexaoxanonadecan-19-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOCCOCCOCCOCCOCCO
#
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
 P15  P15  2,5,8,11,14,17-hexaoxanonadecan-19-ol  ligand  48  20  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_P15
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
 P15  C13   C  CH3   0  -0.396  -8.3777   1.0152  -1.1034
 P15  O6    O  O2    0  -0.483  -7.5291   0.2380  -0.2994
 P15  C12   C  CH2   0  -0.169  -6.7430   1.0186   0.5638
 P15  C11   C  CH2   0  -0.168  -5.8433   0.1282   1.3822
 P15  O5    O  O2    0  -0.485  -4.8998  -0.4879   0.5437
 P15  C10   C  CH2   0  -0.169  -4.0252  -1.3421   1.2352
 P15  C9    C  CH2   0  -0.168  -3.0226  -1.9232   0.2716
 P15  O4    O  O2    0  -0.486  -2.1879  -0.9022  -0.2128
 P15  C8    C  CH2   0  -0.169  -1.2612  -1.3604  -1.1641
 P15  C7    C  CH2   0  -0.168  -0.4176  -0.2084  -1.6460
 P15  O3    O  O2    0  -0.486   0.3980   0.2511  -0.5987
 P15  C6    C  CH2   0  -0.168   1.1222   1.4072  -0.9329
 P15  C5    C  CH2   0  -0.169   2.0224   1.7927   0.2127
 P15  O2    O  O2    0  -0.485   3.0269   0.8237   0.3722
 P15  C4    C  CH2   0  -0.170   3.9001   1.1125   1.4340
 P15  C3    C  CH2   0  -0.168   4.9493   0.0356   1.5333
 P15  O1    O  O2    0  -0.486   5.7643   0.0586   0.3898
 P15  C2    C  CH2   0  -0.160   6.7491  -0.9435   0.4064
 P15  C1    C  CH2   0  -0.185   7.5673  -0.8844  -0.8581
 P15  OXT   O  OH1   0  -0.672   8.2921   0.3236  -0.8963
 P15  H131  H  HCH3  0   0.204  -7.8180   1.6969  -1.7553
 P15  H132  H  HCH3  0   0.234  -8.9597   0.3414  -1.7312
 P15  H133  H  HCH3  0   0.203  -9.0736   1.6187  -0.5078
 P15  H121  H  HCH2  0   0.204  -6.1364   1.7431   0.0009
 P15  H122  H  HCH2  0   0.206  -7.3706   1.6000   1.2539
 P15  H111  H  HCH2  0   0.207  -5.3504   0.7485   2.1441
 P15  H112  H  HCH2  0   0.204  -6.4440  -0.6191   1.9213
 P15  H101  H  HCH2  0   0.204  -3.5017  -0.8062   2.0402
 P15  H102  H  HCH2  0   0.207  -4.5701  -2.1710   1.7077
 P15  H91   H  HCH2  0   0.207  -2.4417  -2.6925   0.7992
 P15  H92   H  HCH2  0   0.204  -3.5458  -2.4300  -0.5523
 P15  H81   H  HCH2  0   0.204  -0.6176  -2.1469  -0.7437
 P15  H82   H  HCH2  0   0.207  -1.7718  -1.7994  -2.0326
 P15  H71   H  HCH2  0   0.208   0.1872  -0.5561  -2.4952
 P15  H72   H  HCH2  0   0.204  -1.0664   0.5941  -2.0258
 P15  H61   H  HCH2  0   0.204   1.7233   1.2529  -1.8408
 P15  H62   H  HCH2  0   0.207   0.4471   2.2499  -1.1378
 P15  H51   H  HCH2  0   0.207   2.4545   2.7784  -0.0087
 P15  H52   H  HCH2  0   0.204   1.4313   1.9042   1.1332
 P15  H41   H  HCH2  0   0.204   4.3788   2.0932   1.2969
 P15  H42   H  HCH2  0   0.207   3.3606   1.1557   2.3905
 P15  H31   H  HCH2  0   0.206   5.5387   0.2115   2.4443
 P15  H32   H  HCH2  0   0.204   4.4674  -0.9457   1.6539
 P15  H21   H  HCH2  0   0.201   7.4052  -0.8368   1.2829
 P15  H22   H  HCH2  0   0.204   6.2938  -1.9418   0.4719
 P15  H11   H  HCH2  0   0.202   8.2287  -1.7599  -0.8593
 P15  H12   H  HCH2  0   0.200   6.9022  -0.9877  -1.7253
 P15  HOXT  H  HOH1  0   0.455   8.8019   0.3401  -1.7109

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
 P15  C13  O6    single  1.404  0.020  1.404
 P15  C13  H131  single  0.970  0.020  1.090
 P15  C13  H132  single  0.970  0.020  1.090
 P15  C13  H133  single  0.970  0.020  1.090
 P15  O6   C12   single  1.404  0.020  1.404
 P15  C12  C11   single  1.507  0.020  1.507
 P15  C12  H121  single  0.970  0.020  1.090
 P15  C12  H122  single  0.970  0.020  1.090
 P15  C11  O5    single  1.405  0.020  1.405
 P15  C11  H111  single  0.970  0.020  1.090
 P15  C11  H112  single  0.970  0.020  1.090
 P15  O5   C10   single  1.405  0.020  1.405
 P15  C10  C9    single  1.507  0.020  1.507
 P15  C10  H101  single  0.970  0.020  1.090
 P15  C10  H102  single  0.970  0.020  1.090
 P15  C9   O4    single  1.405  0.020  1.405
 P15  C9   H91   single  0.970  0.020  1.090
 P15  C9   H92   single  0.970  0.020  1.090
 P15  O4   C8    single  1.405  0.020  1.405
 P15  C8   C7    single  1.507  0.020  1.507
 P15  C8   H81   single  0.970  0.020  1.090
 P15  C8   H82   single  0.970  0.020  1.090
 P15  C7   O3    single  1.405  0.020  1.405
 P15  C7   H71   single  0.970  0.020  1.090
 P15  C7   H72   single  0.970  0.020  1.090
 P15  O3   C6    single  1.405  0.020  1.405
 P15  C6   C5    single  1.507  0.020  1.507
 P15  C6   H61   single  0.970  0.020  1.090
 P15  C6   H62   single  0.970  0.020  1.090
 P15  C5   O2    single  1.405  0.020  1.405
 P15  C5   H51   single  0.970  0.020  1.090
 P15  C5   H52   single  0.970  0.020  1.090
 P15  O2   C4    single  1.405  0.020  1.405
 P15  C4   C3    single  1.507  0.020  1.507
 P15  C4   H41   single  0.970  0.020  1.090
 P15  C4   H42   single  0.970  0.020  1.090
 P15  C3   O1    single  1.404  0.020  1.404
 P15  C3   H31   single  0.970  0.020  1.090
 P15  C3   H32   single  0.970  0.020  1.090
 P15  O1   C2    single  1.405  0.020  1.405
 P15  C2   C1    single  1.507  0.020  1.507
 P15  C2   H21   single  0.970  0.020  1.090
 P15  C2   H22   single  0.970  0.020  1.090
 P15  C1   OXT   single  1.409  0.020  1.409
 P15  C1   H11   single  0.970  0.020  1.090
 P15  C1   H12   single  0.970  0.020  1.090
 P15  OXT  HOXT  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
 P15  H133  C13  H132  108.32  3.000
 P15  H133  C13  H131  107.73  3.000
 P15  H132  C13  H131  108.33  3.000
 P15  H133  C13  O6    112.16  3.000
 P15  H132  C13  O6    108.09  3.000
 P15  H131  C13  O6    112.09  3.000
 P15  C12   O6   C13   112.50  3.000
 P15  H122  C12  H121  106.72  3.000
 P15  H122  C12  C11   108.21  3.000
 P15  H121  C12  C11   109.74  3.000
 P15  H122  C12  O6    111.12  3.000
 P15  H121  C12  O6    111.11  3.000
 P15  C11   C12  O6    109.85  3.000
 P15  H112  C11  H111  106.78  3.000
 P15  H112  C11  O5    111.18  3.000
 P15  H111  C11  O5    111.11  3.000
 P15  H112  C11  C12   109.97  3.000
 P15  H111  C11  C12   108.10  3.000
 P15  O5    C11  C12   109.63  3.000
 P15  C10   O5   C11   113.03  3.000
 P15  H102  C10  H101  106.80  3.000
 P15  H102  C10  C9    108.30  3.000
 P15  H101  C10  C9    109.83  3.000
 P15  H102  C10  O5    111.21  3.000
 P15  H101  C10  O5    111.13  3.000
 P15  C9    C10  O5    109.51  3.000
 P15  H92   C9   H91   106.77  3.000
 P15  H92   C9   O4    111.05  3.000
 P15  H91   C9   O4    111.11  3.000
 P15  H92   C9   C10   109.89  3.000
 P15  H91   C9   C10   108.34  3.000
 P15  O4    C9   C10   109.60  3.000
 P15  C8    O4   C9    112.85  3.000
 P15  H82   C8   H81   106.76  3.000
 P15  H82   C8   C7    108.23  3.000
 P15  H81   C8   C7    109.95  3.000
 P15  H82   C8   O4    111.04  3.000
 P15  H81   C8   O4    111.12  3.000
 P15  C7    C8   O4    109.66  3.000
 P15  H72   C7   H71   106.78  3.000
 P15  H72   C7   O3    111.19  3.000
 P15  H71   C7   O3    111.10  3.000
 P15  H72   C7   C8    109.75  3.000
 P15  H71   C7   C8    108.25  3.000
 P15  O3    C7   C8    109.67  3.000
 P15  C6    O3   C7    113.03  3.000
 P15  H62   C6   H61   106.83  3.000
 P15  H62   C6   C5    108.21  3.000
 P15  H61   C6   C5    109.69  3.000
 P15  H62   C6   O3    111.02  3.000
 P15  H61   C6   O3    111.27  3.000
 P15  C5    C6   O3    109.73  3.000
 P15  H52   C5   H51   106.80  3.000
 P15  H52   C5   O2    111.06  3.000
 P15  H51   C5   O2    111.13  3.000
 P15  H52   C5   C6    109.95  3.000
 P15  H51   C5   C6    108.13  3.000
 P15  O2    C5   C6    109.69  3.000
 P15  C4    O2   C5    112.86  3.000
 P15  H42   C4   H41   106.68  3.000
 P15  H42   C4   C3    108.21  3.000
 P15  H41   C4   C3    110.03  3.000
 P15  H42   C4   O2    111.14  3.000
 P15  H41   C4   O2    111.08  3.000
 P15  C3    C4   O2    109.61  3.000
 P15  H32   C3   H31   106.66  3.000
 P15  H32   C3   O1    110.99  3.000
 P15  H31   C3   O1    111.17  3.000
 P15  H32   C3   C4    109.87  3.000
 P15  H31   C3   C4    108.28  3.000
 P15  O1    C3   C4    109.80  3.000
 P15  C2    O1   C3    112.67  3.000
 P15  H22   C2   H21   106.72  3.000
 P15  H22   C2   C1    108.09  3.000
 P15  H21   C2   C1    109.93  3.000
 P15  H22   C2   O1    110.98  3.000
 P15  H21   C2   O1    110.99  3.000
 P15  C1    C2   O1    110.03  3.000
 P15  H12   C1   H11   106.81  3.000
 P15  H12   C1   OXT   111.77  3.000
 P15  H11   C1   OXT   111.95  3.000
 P15  H12   C1   C2    109.28  3.000
 P15  H11   C1   C2    107.27  3.000
 P15  OXT   C1   C2    109.61  3.000
 P15  HOXT  OXT  C1    108.09  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
 P15  Var_01  C11   C12  O6   C13  -179.19  30.0  3
 P15  Var_02  O5    C11  C12  O6     66.82  30.0  3
 P15  Var_03  C9    C10  O5   C11  -178.17  30.0  3
 P15  Var_04  O4    C9   C10  O5     66.52  30.0  3
 P15  Var_05  C7    C8   O4   C9    179.31  30.0  3
 P15  Var_06  O3    C7   C8   O4     67.32  30.0  3
 P15  Var_07  C5    C6   O3   C7   -177.07  30.0  3
 P15  Var_08  O2    C5   C6   O3     67.45  30.0  3
 P15  Var_09  C3    C4   O2   C5   -179.64  30.0  3
 P15  Var_10  O1    C3   C4   O2     65.68  30.0  3
 P15  Var_11  C1    C2   O1   C3    178.74  30.0  3
 P15  Var_12  OXT   C1   C2   O1     65.57  30.0  3
 P15  Var_13  H131  C13  O6   C12    61.41  30.0  3

