# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 06:47:28 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 3,6,9,12,15,18-hexaoxaicosane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOCCOCCOCCOCCOCC
#
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
 16P  16P  3,6,9,12,15,18-hexaoxaicosane  ligand  50  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_16P
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
 16P  C1    C  CH3   0  -0.689   8.2059   0.9228   1.0221
 16P  C2    C  CH2   0  -0.140   7.3757   1.1433  -0.2222
 16P  O1    O  O2    0  -0.486   6.4266   0.1079  -0.3386
 16P  C3    C  CH2   0  -0.168   5.6081   0.2479  -1.4703
 16P  C4    C  CH2   0  -0.170   4.6598  -0.9194  -1.5664
 16P  O2    O  O2    0  -0.485   3.7774  -0.9126  -0.4735
 16P  C5    C  CH2   0  -0.170   2.8493  -1.9655  -0.5260
 16P  C6    C  CH2   0  -0.169   1.9986  -1.9676   0.7173
 16P  O3    O  O2    0  -0.485   1.2291  -0.7936   0.7771
 16P  C7    C  CH2   0  -0.169   0.3610  -0.7775   1.8816
 16P  C8    C  CH2   0  -0.169  -0.3725   0.5371   1.9421
 16P  O4    O  O2    0  -0.485  -1.2089   0.6746   0.8219
 16P  C9    C  CH2   0  -0.169  -1.9614   1.8606   0.8552
 16P  C10   C  CH2   0  -0.170  -2.8224   1.9565  -0.3776
 16P  O5    O  O2    0  -0.485  -3.7745   0.9241  -0.3780
 16P  C11   C  CH2   0  -0.170  -4.6393   0.9888  -1.4833
 16P  C12   C  CH2   0  -0.169  -5.6104  -0.1626  -1.4438
 16P  O6    O  O2    0  -0.486  -6.4461  -0.0452  -0.3222
 16P  C13   C  CH2   0  -0.140  -7.4008  -1.0786  -0.2442
 16P  C14   C  CH3   0  -0.689  -8.2499  -0.8832   0.9915
 16P  H11   H  HCH3  0   0.231   8.9476   1.7155   1.1169
 16P  H12   H  HCH3  0   0.228   7.5886   0.9340   1.9211
 16P  H13   H  HCH3  0   0.228   8.7380  -0.0284   0.9815
 16P  H21   H  HCH2  0   0.197   6.8741   2.1200  -0.1740
 16P  H22   H  HCH2  0   0.196   8.0247   1.1681  -1.1088
 16P  H31   H  HCH2  0   0.203   5.0414   1.1899  -1.4350
 16P  H32   H  HCH2  0   0.205   6.2059   0.2746  -2.3924
 16P  H41   H  HCH2  0   0.206   4.1139  -0.8377  -2.5169
 16P  H42   H  HCH2  0   0.204   5.2259  -1.8615  -1.6066
 16P  H51   H  HCH2  0   0.205   2.2120  -1.8844  -1.4183
 16P  H52   H  HCH2  0   0.207   3.3576  -2.9382  -0.5882
 16P  H61   H  HCH2  0   0.207   1.3581  -2.8603   0.6859
 16P  H62   H  HCH2  0   0.205   2.6347  -2.0647   1.6091
 16P  H71   H  HCH2  0   0.205  -0.3563  -1.6091   1.8288
 16P  H72   H  HCH2  0   0.207   0.9155  -0.8960   2.8230
 16P  H81   H  HCH2  0   0.207  -0.9539   0.5568   2.8747
 16P  H82   H  HCH2  0   0.205   0.3483   1.3655   1.9993
 16P  H91   H  HCH2  0   0.205  -2.5894   1.9018   1.7569
 16P  H92   H  HCH2  0   0.207  -1.3084   2.7442   0.8829
 16P  H101  H  HCH2  0   0.207  -3.3077   2.9428  -0.3775
 16P  H102  H  HCH2  0   0.205  -2.1938   1.9130  -1.2789
 16P  H111  H  HCH2  0   0.204  -5.1869   1.9426  -1.4988
 16P  H112  H  HCH2  0   0.207  -4.0793   0.9318  -2.4272
 16P  H121  H  HCH2  0   0.205  -6.1928  -0.1480  -2.3763
 16P  H122  H  HCH2  0   0.203  -5.0622  -1.1160  -1.4303
 16P  H131  H  HCH2  0   0.196  -8.0356  -1.0817  -1.1414
 16P  H132  H  HCH2  0   0.197  -6.9036  -2.0583  -0.2097
 16P  H141  H  HCH3  0   0.231  -8.9916  -1.6787   1.0597
 16P  H142  H  HCH3  0   0.228  -7.6461  -0.9110   1.8992
 16P  H143  H  HCH3  0   0.228  -8.7823   0.0682   0.9626

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
 16P  C1   C2    single  1.512  0.020  1.512
 16P  C1   H11   single  0.970  0.020  1.090
 16P  C1   H12   single  0.970  0.020  1.090
 16P  C1   H13   single  0.970  0.020  1.090
 16P  C2   O1    single  1.409  0.020  1.409
 16P  C2   H21   single  0.970  0.020  1.090
 16P  C2   H22   single  0.970  0.020  1.090
 16P  O1   C3    single  1.404  0.020  1.404
 16P  C3   C4    single  1.507  0.020  1.507
 16P  C3   H31   single  0.970  0.020  1.090
 16P  C3   H32   single  0.970  0.020  1.090
 16P  C4   O2    single  1.405  0.020  1.405
 16P  C4   H41   single  0.970  0.020  1.090
 16P  C4   H42   single  0.970  0.020  1.090
 16P  O2   C5    single  1.405  0.020  1.405
 16P  C5   C6    single  1.506  0.020  1.506
 16P  C5   H51   single  0.970  0.020  1.090
 16P  C5   H52   single  0.970  0.020  1.090
 16P  C6   O3    single  1.405  0.020  1.405
 16P  C6   H61   single  0.970  0.020  1.090
 16P  C6   H62   single  0.970  0.020  1.090
 16P  O3   C7    single  1.405  0.020  1.405
 16P  C7   C8    single  1.507  0.020  1.507
 16P  C7   H71   single  0.970  0.020  1.090
 16P  C7   H72   single  0.970  0.020  1.090
 16P  C8   O4    single  1.405  0.020  1.405
 16P  C8   H81   single  0.970  0.020  1.090
 16P  C8   H82   single  0.970  0.020  1.090
 16P  O4   C9    single  1.405  0.020  1.405
 16P  C9   C10   single  1.507  0.020  1.507
 16P  C9   H91   single  0.970  0.020  1.090
 16P  C9   H92   single  0.970  0.020  1.090
 16P  C10  O5    single  1.404  0.020  1.404
 16P  C10  H101  single  0.970  0.020  1.090
 16P  C10  H102  single  0.970  0.020  1.090
 16P  O5   C11   single  1.405  0.020  1.405
 16P  C11  C12   single  1.507  0.020  1.507
 16P  C11  H111  single  0.970  0.020  1.090
 16P  C11  H112  single  0.970  0.020  1.090
 16P  C12  O6    single  1.404  0.020  1.404
 16P  C12  H121  single  0.970  0.020  1.090
 16P  C12  H122  single  0.970  0.020  1.090
 16P  O6   C13   single  1.409  0.020  1.409
 16P  C13  C14   single  1.512  0.020  1.512
 16P  C13  H131  single  0.970  0.020  1.090
 16P  C13  H132  single  0.970  0.020  1.090
 16P  C14  H141  single  0.970  0.020  1.090
 16P  C14  H142  single  0.970  0.020  1.090
 16P  C14  H143  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
 16P  H13   C1   H12   108.41  3.000
 16P  H13   C1   H11   107.79  3.000
 16P  H12   C1   H11   107.82  3.000
 16P  H13   C1   C2    111.37  3.000
 16P  H12   C1   C2    111.48  3.000
 16P  H11   C1   C2    109.83  3.000
 16P  H22   C2   H21   106.55  3.000
 16P  H22   C2   O1    110.34  3.000
 16P  H21   C2   O1    110.43  3.000
 16P  H22   C2   C1    110.06  3.000
 16P  H21   C2   C1    110.13  3.000
 16P  O1    C2   C1    109.31  3.000
 16P  C3    O1   C2    112.71  3.000
 16P  H32   C3   H31   106.64  3.000
 16P  H32   C3   C4    107.91  3.000
 16P  H31   C3   C4    109.95  3.000
 16P  H32   C3   O1    111.20  3.000
 16P  H31   C3   O1    111.10  3.000
 16P  C4    C3   O1    109.94  3.000
 16P  H42   C4   H41   106.72  3.000
 16P  H42   C4   O2    110.85  3.000
 16P  H41   C4   O2    111.13  3.000
 16P  H42   C4   C3    109.99  3.000
 16P  H41   C4   C3    108.06  3.000
 16P  O2    C4   C3    110.00  3.000
 16P  C5    O2   C4    112.48  3.000
 16P  H52   C5   H51   106.70  3.000
 16P  H52   C5   C6    107.85  3.000
 16P  H51   C5   C6    110.03  3.000
 16P  H52   C5   O2    111.10  3.000
 16P  H51   C5   O2    110.98  3.000
 16P  C6    C5   O2    110.08  3.000
 16P  H62   C6   H61   106.77  3.000
 16P  H62   C6   O3    110.86  3.000
 16P  H61   C6   O3    111.15  3.000
 16P  H62   C6   C5    110.04  3.000
 16P  H61   C6   C5    107.85  3.000
 16P  O3    C6   C5    110.08  3.000
 16P  C7    O3   C6    112.42  3.000
 16P  H72   C7   H71   106.79  3.000
 16P  H72   C7   C8    107.78  3.000
 16P  H71   C7   C8    110.14  3.000
 16P  H72   C7   O3    111.13  3.000
 16P  H71   C7   O3    110.90  3.000
 16P  C8    C7   O3    110.02  3.000
 16P  H82   C8   H81   106.80  3.000
 16P  H82   C8   O4    110.98  3.000
 16P  H81   C8   O4    111.10  3.000
 16P  H82   C8   C7    109.90  3.000
 16P  H81   C8   C7    107.89  3.000
 16P  O4    C8   C7    110.07  3.000
 16P  C9    O4   C8    112.50  3.000
 16P  H92   C9   H91   106.77  3.000
 16P  H92   C9   C10   108.00  3.000
 16P  H91   C9   C10   110.01  3.000
 16P  H92   C9   O4    111.16  3.000
 16P  H91   C9   O4    110.91  3.000
 16P  C10   C9   O4    109.90  3.000
 16P  H102  C10  H101  106.74  3.000
 16P  H102  C10  O5    110.99  3.000
 16P  H101  C10  O5    111.12  3.000
 16P  H102  C10  C9    109.96  3.000
 16P  H101  C10  C9    108.02  3.000
 16P  O5    C10  C9    109.93  3.000
 16P  C11   O5   C10   112.56  3.000
 16P  H112  C11  H111  106.65  3.000
 16P  H112  C11  C12   108.13  3.000
 16P  H111  C11  C12   110.00  3.000
 16P  H112  C11  O5    111.08  3.000
 16P  H111  C11  O5    110.95  3.000
 16P  C12   C11  O5    109.93  3.000
 16P  H122  C12  H121  106.62  3.000
 16P  H122  C12  O6    111.07  3.000
 16P  H121  C12  O6    111.18  3.000
 16P  H122  C12  C11   109.96  3.000
 16P  H121  C12  C11   108.00  3.000
 16P  O6    C12  C11   109.92  3.000
 16P  C13   O6   C12   112.72  3.000
 16P  H132  C13  H131  106.53  3.000
 16P  H132  C13  C14   110.09  3.000
 16P  H131  C13  C14   110.07  3.000
 16P  H132  C13  O6    110.42  3.000
 16P  H131  C13  O6    110.38  3.000
 16P  C14   C13  O6    109.32  3.000
 16P  H143  C14  H142  108.34  3.000
 16P  H143  C14  H141  107.83  3.000
 16P  H142  C14  H141  107.83  3.000
 16P  H143  C14  C13   111.42  3.000
 16P  H142  C14  C13   111.47  3.000
 16P  H141  C14  C13   109.82  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
 16P  Var_01  C4    C3   O1   C2   177.56  30.0  3
 16P  Var_02  O2    C4   C3   O1    64.73  30.0  3
 16P  Var_03  C6    C5   O2   C4   175.85  30.0  3
 16P  Var_04  O3    C6   C5   O2    64.20  30.0  3
 16P  Var_05  C8    C7   O3   C6   176.46  30.0  3
 16P  Var_06  O4    C8   C7   O3    64.83  30.0  3
 16P  Var_07  C10   C9   O4   C8   179.31  30.0  3
 16P  Var_08  O5    C10  C9   O4    65.01  30.0  3
 16P  Var_09  C12   C11  O5   C10  178.55  30.0  3
 16P  Var_10  O6    C12  C11  O5    64.93  30.0  3
 16P  Var_11  C14   C13  O6   C12  179.62  30.0  3
 16P  Var_12  H11   C1   C2   O1   179.62  30.0  3
 16P  Var_13  H21   C2   O1   C3    58.31  30.0  1
 16P  Var_14  H141  C14  C13  O6   180.00  30.0  3

