# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 21:51:48 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 3,6,9,12,15-pentaoxaheptadecane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOCCOCCOCCOCC
#
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
 P3G  P3G  3,6,9,12,15-pentaoxaheptadecane  ligand  43  17  .  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_P3G
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
 P3G  C5    C  CH3   0  -0.690  -1.5717  -0.4591  -6.7786
 P3G  C6    C  CH2   0  -0.141  -0.7604  -1.3811  -5.8960
 P3G  O3    O  O2    0  -0.486   0.0792  -0.6116  -5.0662
 P3G  C7    C  CH2   0  -0.168   0.8485  -1.3974  -4.1937
 P3G  C8    C  CH2   0  -0.170   1.7400  -0.5156  -3.3569
 P3G  O4    O  O2    0  -0.485   0.9579   0.3058  -2.5278
 P3G  C9    C  CH2   0  -0.169   1.7343   1.1064  -1.6741
 P3G  C10   C  CH2   0  -0.170   0.8404   2.0065  -0.8603
 P3G  O5    O  O2    0  -0.485   0.0213   1.2346  -0.0200
 P3G  C11   C  CH2   0  -0.170  -0.7915   2.0213   0.8128
 P3G  C12   C  CH2   0  -0.169  -1.6946   1.1367   1.6333
 P3G  O6    O  O2    0  -0.484  -0.9268   0.3377   2.4960
 P3G  C13   C  CH2   0  -0.170  -1.7173  -0.4712   3.3293
 P3G  C14   C  CH2   0  -0.168  -0.8348  -1.3532   4.1751
 P3G  O7    O  O2    0  -0.486  -0.0628  -0.5668   5.0446
 P3G  C15   C  CH2   0  -0.141   0.7725  -1.3363   5.8788
 P3G  C16   C  CH3   0  -0.690   1.5857  -0.4141   6.7594
 P3G  H51   H  HCH3  0   0.231  -2.2181  -1.0466  -7.4303
 P3G  H5    H  HCH3  0   0.229  -2.2059   0.2022  -6.1873
 P3G  H52   H  HCH3  0   0.229  -0.9289   0.1540  -7.4109
 P3G  H61   H  HCH2  0   0.196  -0.1646  -2.0667  -6.5149
 P3G  H62   H  HCH2  0   0.197  -1.4299  -2.0069  -5.2898
 P3G  H71   H  HCH2  0   0.204   1.4897  -2.0969  -4.7487
 P3G  H72   H  HCH2  0   0.203   0.2062  -2.0064  -3.5410
 P3G  H81   H  HCH2  0   0.204   2.3908   0.0871  -4.0069
 P3G  H82   H  HCH2  0   0.206   2.3979  -1.1659  -2.7637
 P3G  H91   H  HCH2  0   0.206   2.4245   1.7433  -2.2450
 P3G  H92   H  HCH2  0   0.205   2.3514   0.4872  -1.0071
 P3G  H101  H  HCH2  0   0.205   0.2358   2.6383  -1.5268
 P3G  H102  H  HCH2  0   0.207   1.4824   2.6821  -0.2779
 P3G  H111  H  HCH2  0   0.207  -1.4264   2.6979   0.2238
 P3G  H112  H  HCH2  0   0.205  -0.1818   2.6535   1.4743
 P3G  H121  H  HCH2  0   0.205  -2.3155   0.5165   0.9706
 P3G  H122  H  HCH2  0   0.206  -2.3808   1.7845   2.1966
 P3G  H131  H  HCH2  0   0.206  -2.3786  -1.1210   2.7393
 P3G  H132  H  HCH2  0   0.204  -2.3653   0.1414   3.9729
 P3G  H141  H  HCH2  0   0.203  -0.1950  -1.9714   3.5286
 P3G  H142  H  HCH2  0   0.204  -1.4827  -2.0442   4.7331
 P3G  H151  H  HCH2  0   0.197   1.4407  -1.9666   5.2758
 P3G  H152  H  HCH2  0   0.196   0.1731  -2.0176   6.4990
 P3G  H16   H  HCH3  0   0.231   2.2297  -1.0017   7.4133
 P3G  H162  H  HCH3  0   0.229   2.2222   0.2436   6.1666
 P3G  H161  H  HCH3  0   0.229   0.9440   0.2026   7.3893

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
 P3G  C5   C6    single  1.512  0.020  1.512
 P3G  C5   H51   single  0.970  0.020  1.090
 P3G  C5   H5    single  0.970  0.020  1.090
 P3G  C5   H52   single  0.970  0.020  1.090
 P3G  C6   O3    single  1.409  0.020  1.409
 P3G  C6   H61   single  0.970  0.020  1.090
 P3G  C6   H62   single  0.970  0.020  1.090
 P3G  O3   C7    single  1.404  0.020  1.404
 P3G  C7   C8    single  1.507  0.020  1.507
 P3G  C7   H71   single  0.970  0.020  1.090
 P3G  C7   H72   single  0.970  0.020  1.090
 P3G  C8   O4    single  1.405  0.020  1.405
 P3G  C8   H81   single  0.970  0.020  1.090
 P3G  C8   H82   single  0.970  0.020  1.090
 P3G  O4   C9    single  1.404  0.020  1.404
 P3G  C9   C10   single  1.507  0.020  1.507
 P3G  C9   H91   single  0.970  0.020  1.090
 P3G  C9   H92   single  0.970  0.020  1.090
 P3G  C10  O5    single  1.405  0.020  1.405
 P3G  C10  H101  single  0.970  0.020  1.090
 P3G  C10  H102  single  0.970  0.020  1.090
 P3G  O5   C11   single  1.405  0.020  1.405
 P3G  C11  C12   single  1.507  0.020  1.507
 P3G  C11  H111  single  0.970  0.020  1.090
 P3G  C11  H112  single  0.970  0.020  1.090
 P3G  C12  O6    single  1.404  0.020  1.404
 P3G  C12  H121  single  0.970  0.020  1.090
 P3G  C12  H122  single  0.970  0.020  1.090
 P3G  O6   C13   single  1.405  0.020  1.405
 P3G  C13  C14   single  1.507  0.020  1.507
 P3G  C13  H131  single  0.970  0.020  1.090
 P3G  C13  H132  single  0.970  0.020  1.090
 P3G  C14  O7    single  1.404  0.020  1.404
 P3G  C14  H141  single  0.970  0.020  1.090
 P3G  C14  H142  single  0.970  0.020  1.090
 P3G  O7   C15   single  1.409  0.020  1.409
 P3G  C15  C16   single  1.512  0.020  1.512
 P3G  C15  H151  single  0.970  0.020  1.090
 P3G  C15  H152  single  0.970  0.020  1.090
 P3G  C16  H16   single  0.970  0.020  1.090
 P3G  C16  H162  single  0.970  0.020  1.090
 P3G  C16  H161  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
 P3G  H52   C5   H5    108.44  3.000
 P3G  H52   C5   H51   107.82  3.000
 P3G  H5    C5   H51   107.83  3.000
 P3G  H52   C5   C6    111.40  3.000
 P3G  H5    C5   C6    111.42  3.000
 P3G  H51   C5   C6    109.79  3.000
 P3G  H62   C6   H61   106.60  3.000
 P3G  H62   C6   O3    110.43  3.000
 P3G  H61   C6   O3    110.44  3.000
 P3G  H62   C6   C5    110.02  3.000
 P3G  H61   C6   C5    110.03  3.000
 P3G  O3    C6   C5    109.29  3.000
 P3G  C7    O3   C6    112.76  3.000
 P3G  H72   C7   H71   106.73  3.000
 P3G  H72   C7   C8    109.87  3.000
 P3G  H71   C7   C8    107.91  3.000
 P3G  H72   C7   O3    111.03  3.000
 P3G  H71   C7   O3    111.22  3.000
 P3G  C8    C7   O3    109.98  3.000
 P3G  H82   C8   H81   106.80  3.000
 P3G  H82   C8   O4    111.14  3.000
 P3G  H81   C8   O4    110.96  3.000
 P3G  H82   C8   C7    107.91  3.000
 P3G  H81   C8   C7    110.03  3.000
 P3G  O4    C8   C7    109.90  3.000
 P3G  C9    O4   C8    112.60  3.000
 P3G  H92   C9   H91   106.79  3.000
 P3G  H92   C9   C10   109.98  3.000
 P3G  H91   C9   C10   107.87  3.000
 P3G  H92   C9   O4    110.97  3.000
 P3G  H91   C9   O4    111.20  3.000
 P3G  C10   C9   O4    109.93  3.000
 P3G  H102  C10  H101  106.82  3.000
 P3G  H102  C10  O5    111.19  3.000
 P3G  H101  C10  O5    110.96  3.000
 P3G  H102  C10  C9    107.87  3.000
 P3G  H101  C10  C9    110.00  3.000
 P3G  O5    C10  C9    109.92  3.000
 P3G  C11   O5   C10   112.60  3.000
 P3G  H112  C11  H111  106.78  3.000
 P3G  H112  C11  C12   110.02  3.000
 P3G  H111  C11  C12   107.87  3.000
 P3G  H112  C11  O5    110.97  3.000
 P3G  H111  C11  O5    111.18  3.000
 P3G  C12   C11  O5    109.92  3.000
 P3G  H122  C12  H121  106.79  3.000
 P3G  H122  C12  O6    111.21  3.000
 P3G  H121  C12  O6    110.98  3.000
 P3G  H122  C12  C11   107.89  3.000
 P3G  H121  C12  C11   109.96  3.000
 P3G  O6    C12  C11   109.92  3.000
 P3G  C13   O6   C12   112.61  3.000
 P3G  H132  C13  H131  106.80  3.000
 P3G  H132  C13  C14   110.04  3.000
 P3G  H131  C13  C14   107.91  3.000
 P3G  H132  C13  O6    110.97  3.000
 P3G  H131  C13  O6    111.14  3.000
 P3G  C14   C13  O6    109.90  3.000
 P3G  H142  C14  H141  106.74  3.000
 P3G  H142  C14  O7    111.21  3.000
 P3G  H141  C14  O7    111.04  3.000
 P3G  H142  C14  C13   107.91  3.000
 P3G  H141  C14  C13   109.86  3.000
 P3G  O7    C14  C13   109.98  3.000
 P3G  C15   O7   C14   112.75  3.000
 P3G  H152  C15  H151  106.61  3.000
 P3G  H152  C15  C16   110.04  3.000
 P3G  H151  C15  C16   110.01  3.000
 P3G  H152  C15  O7    110.44  3.000
 P3G  H151  C15  O7    110.41  3.000
 P3G  C16   C15  O7    109.30  3.000
 P3G  H161  C16  H162  108.45  3.000
 P3G  H161  C16  H16   107.83  3.000
 P3G  H162  C16  H16   107.85  3.000
 P3G  H161  C16  C15   111.39  3.000
 P3G  H162  C16  C15   111.41  3.000
 P3G  H16   C16  C15   109.78  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
 P3G  Var_01  C8   C7   O3   C6   178.90  30.0  3
 P3G  Var_02  O4   C8   C7   O3    64.40  30.0  3
 P3G  Var_03  C10  C9   O4   C8   177.37  30.0  3
 P3G  Var_04  O5   C10  C9   O4    63.96  30.0  3
 P3G  Var_05  C12  C11  O5   C10  177.00  30.0  3
 P3G  Var_06  O6   C12  C11  O5    64.04  30.0  3
 P3G  Var_07  C14  C13  O6   C12  177.01  30.0  3
 P3G  Var_08  O7   C14  C13  O6    64.47  30.0  3
 P3G  Var_09  C16  C15  O7   C14  178.86  30.0  3
 P3G  Var_10  H51  C5   C6   O3   179.51  30.0  3
 P3G  Var_11  H61  C6   O3   C7   -60.05  30.0  1
 P3G  Var_12  H16  C16  C15  O7   179.59  30.0  3

