# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:11:16 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 20-sulfanyl-3,6,9,12,15,18-hexaoxaicosan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCCOCCOCCOCCOCCS
#
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
 PE7  PE7  20-sulfanyl-3,6,9,12,15,18-hexaoxaicosan-1-ol  ligand  52  22  .  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_PE7
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
 PE7  S1    S  S2    0  -0.261   1.6711  -0.8309  -9.1167
 PE7  C2    C  CH2   0  -0.583   0.3205  -0.8013  -7.8917
 PE7  C3    C  CH2   0  -0.116   0.5134   0.4130  -7.0032
 PE7  O4    O  O2    0  -0.485  -0.5000   0.4078  -6.0316
 PE7  C5    C  CH2   0  -0.174  -0.4139   1.5047  -5.1550
 PE7  C6    C  CH2   0  -0.170  -1.5338   1.4459  -4.1497
 PE7  O7    O  O2    0  -0.485  -1.3746   0.3226  -3.3215
 PE7  C8    C  CH2   0  -0.169  -2.3677   0.2408  -2.3310
 PE7  C9    C  CH2   0  -0.169  -2.1265  -0.9607  -1.4540
 PE7  O10   O  O2    0  -0.485  -0.9286  -0.7921  -0.7405
 PE7  C11   C  CH2   0  -0.170  -0.6371  -1.8752   0.1051
 PE7  C12   C  CH2   0  -0.168   0.6792  -1.6356   0.7989
 PE7  O13   O  O2    0  -0.486   0.5666  -0.5291   1.6568
 PE7  C14   C  CH2   0  -0.169   1.7706  -0.2217   2.3119
 PE7  C15   C  CH2   0  -0.168   1.5710   0.9763   3.2036
 PE7  O16   O  O2    0  -0.486   0.6850   0.6495   4.2439
 PE7  C17   C  CH2   0  -0.169   0.4057   1.7416   5.0824
 PE7  C18   C  CH2   0  -0.168  -0.5626   1.3241   6.1587
 PE7  O19   O  O2    0  -0.486   0.0486   0.3943   7.0154
 PE7  C20   C  CH2   0  -0.159  -0.8063  -0.0448   8.0407
 PE7  C21   C  CH2   0  -0.185  -0.0728  -1.0019   8.9452
 PE7  O22   O  OH1   0  -0.672   0.9543  -0.3160   9.6234
 PE7  HS    H  HSH1  0   0.230   1.1395  -1.7458  -9.9329
 PE7  H21   H  HCH2  0   0.271   0.3399  -1.7151  -7.2981
 PE7  H22   H  HCH2  0   0.276  -0.6346  -0.7415  -8.4128
 PE7  H31   H  HCH2  0   0.210   0.4732   1.3280  -7.6101
 PE7  H32   H  HCH2  0   0.209   1.5065   0.3839  -6.5318
 PE7  H51   H  HCH2  0   0.210  -0.4942   2.4536  -5.7031
 PE7  H52   H  HCH2  0   0.208   0.5557   1.5183  -4.6372
 PE7  H61   H  HCH2  0   0.206  -2.5039   1.4221  -4.6675
 PE7  H62   H  HCH2  0   0.209  -1.5124   2.3754  -3.5636
 PE7  H81   H  HCH2  0   0.207  -3.3667   0.1434  -2.7787
 PE7  H82   H  HCH2  0   0.205  -2.3839   1.1522  -1.7160
 PE7  H91   H  HCH2  0   0.205  -2.0980  -1.8755  -2.0635
 PE7  H92   H  HCH2  0   0.207  -2.9859  -1.0544  -0.7777
 PE7  H111  H  HCH2  0   0.207  -0.5600  -2.8127  -0.4632
 PE7  H112  H  HCH2  0   0.205  -1.4321  -2.0200   0.8510
 PE7  H121  H  HCH2  0   0.204   1.4720  -1.4775   0.0533
 PE7  H122  H  HCH2  0   0.207   0.9434  -2.5453   1.3560
 PE7  H141  H  HCH2  0   0.207   2.5633   0.0152   1.5885
 PE7  H142  H  HCH2  0   0.204   2.1288  -1.0753   2.9056
 PE7  H151  H  HCH2  0   0.204   1.1905   1.8222   2.6128
 PE7  H152  H  HCH2  0   0.207   2.5511   1.2789   3.5977
 PE7  H171  H  HCH2  0   0.207  -0.0486   2.5673   4.5164
 PE7  H172  H  HCH2  0   0.204   1.3254   2.1361   5.5382
 PE7  H181  H  HCH2  0   0.203  -1.4708   0.9050   5.7010
 PE7  H182  H  HCH2  0   0.206  -0.8716   2.2247   6.7078
 PE7  H201  H  HCH2  0   0.204  -1.6826  -0.5660   7.6300
 PE7  H202  H  HCH2  0   0.201  -1.1882   0.8055   8.6252
 PE7  H211  H  HCH2  0   0.200   0.3188  -1.8357   8.3477
 PE7  H212  H  HCH2  0   0.201  -0.8091  -1.4280   9.6388
 PE7  HO2   H  HOH1  0   0.455   1.4224  -0.9474  10.1765

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
 PE7  S1   C2    single  1.824  0.020  1.824
 PE7  S1   HS    single  1.200  0.020  1.300
 PE7  C2   C3    single  1.517  0.020  1.517
 PE7  C2   H21   single  0.970  0.020  1.090
 PE7  C2   H22   single  0.970  0.020  1.090
 PE7  C3   O4    single  1.404  0.020  1.404
 PE7  C3   H31   single  0.970  0.020  1.090
 PE7  C3   H32   single  0.970  0.020  1.090
 PE7  O4   C5    single  1.407  0.020  1.407
 PE7  C5   C6    single  1.506  0.020  1.506
 PE7  C5   H51   single  0.970  0.020  1.090
 PE7  C5   H52   single  0.970  0.020  1.090
 PE7  C6   O7    single  1.405  0.020  1.405
 PE7  C6   H61   single  0.970  0.020  1.090
 PE7  C6   H62   single  0.970  0.020  1.090
 PE7  O7   C8    single  1.405  0.020  1.405
 PE7  C8   C9    single  1.507  0.020  1.507
 PE7  C8   H81   single  0.970  0.020  1.090
 PE7  C8   H82   single  0.970  0.020  1.090
 PE7  C9   O10   single  1.404  0.020  1.404
 PE7  C9   H91   single  0.970  0.020  1.090
 PE7  C9   H92   single  0.970  0.020  1.090
 PE7  O10  C11   single  1.405  0.020  1.405
 PE7  C11  C12   single  1.507  0.020  1.507
 PE7  C11  H111  single  0.970  0.020  1.090
 PE7  C11  H112  single  0.970  0.020  1.090
 PE7  C12  O13   single  1.405  0.020  1.405
 PE7  C12  H121  single  0.970  0.020  1.090
 PE7  C12  H122  single  0.970  0.020  1.090
 PE7  O13  C14   single  1.405  0.020  1.405
 PE7  C14  C15   single  1.507  0.020  1.507
 PE7  C14  H141  single  0.970  0.020  1.090
 PE7  C14  H142  single  0.970  0.020  1.090
 PE7  C15  O16   single  1.405  0.020  1.405
 PE7  C15  H151  single  0.970  0.020  1.090
 PE7  C15  H152  single  0.970  0.020  1.090
 PE7  O16  C17   single  1.405  0.020  1.405
 PE7  C17  C18   single  1.507  0.020  1.507
 PE7  C17  H171  single  0.970  0.020  1.090
 PE7  C17  H172  single  0.970  0.020  1.090
 PE7  C18  O19   single  1.404  0.020  1.404
 PE7  C18  H181  single  0.970  0.020  1.090
 PE7  C18  H182  single  0.970  0.020  1.090
 PE7  O19  C20   single  1.405  0.020  1.405
 PE7  C20  C21   single  1.507  0.020  1.507
 PE7  C20  H201  single  0.970  0.020  1.090
 PE7  C20  H202  single  0.970  0.020  1.090
 PE7  C21  O22   single  1.409  0.020  1.409
 PE7  C21  H211  single  0.970  0.020  1.090
 PE7  C21  H212  single  0.970  0.020  1.090
 PE7  O22  HO2   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
 PE7  HS    S1   C2     97.28  3.000
 PE7  H22   C2   H21   108.79  3.000
 PE7  H22   C2   C3    110.35  3.000
 PE7  H21   C2   C3    110.48  3.000
 PE7  H22   C2   S1    109.20  3.000
 PE7  H21   C2   S1    109.82  3.000
 PE7  C3    C2   S1    108.20  3.000
 PE7  H32   C3   H31   106.97  3.000
 PE7  H32   C3   O4    110.80  3.000
 PE7  H31   C3   O4    111.04  3.000
 PE7  H32   C3   C2    110.17  3.000
 PE7  H31   C3   C2    109.78  3.000
 PE7  O4    C3   C2    108.10  3.000
 PE7  C5    O4   C3    112.59  3.000
 PE7  H52   C5   H51   106.78  3.000
 PE7  H52   C5   C6    110.00  3.000
 PE7  H51   C5   C6    108.21  3.000
 PE7  H52   C5   O4    110.92  3.000
 PE7  H51   C5   O4    110.98  3.000
 PE7  C6    C5   O4    109.87  3.000
 PE7  H62   C6   H61   106.65  3.000
 PE7  H62   C6   O7    111.08  3.000
 PE7  H61   C6   O7    111.12  3.000
 PE7  H62   C6   C5    107.96  3.000
 PE7  H61   C6   C5    110.03  3.000
 PE7  O7    C6   C5    109.91  3.000
 PE7  C8    O7   C6    112.46  3.000
 PE7  H82   C8   H81   106.73  3.000
 PE7  H82   C8   C9    109.74  3.000
 PE7  H81   C8   C9    108.17  3.000
 PE7  H82   C8   O7    110.88  3.000
 PE7  H81   C8   O7    111.13  3.000
 PE7  C9    C8   O7    110.09  3.000
 PE7  H92   C9   H91   106.91  3.000
 PE7  H92   C9   O10   111.42  3.000
 PE7  H91   C9   O10   111.06  3.000
 PE7  H92   C9   C8    107.53  3.000
 PE7  H91   C9   C8    110.17  3.000
 PE7  O10   C9   C8    109.66  3.000
 PE7  C11   O10  C9    112.97  3.000
 PE7  H112  C11  H111  106.81  3.000
 PE7  H112  C11  C12   109.88  3.000
 PE7  H111  C11  C12   108.20  3.000
 PE7  H112  C11  O10   111.09  3.000
 PE7  H111  C11  O10   111.16  3.000
 PE7  C12   C11  O10   109.62  3.000
 PE7  H122  C12  H121  106.82  3.000
 PE7  H122  C12  O13   111.20  3.000
 PE7  H121  C12  O13   111.02  3.000
 PE7  H122  C12  C11   108.16  3.000
 PE7  H121  C12  C11   109.90  3.000
 PE7  O13   C12  C11   109.65  3.000
 PE7  C14   O13  C12   112.86  3.000
 PE7  H142  C14  H141  106.72  3.000
 PE7  H142  C14  C15   109.93  3.000
 PE7  H141  C14  C15   108.29  3.000
 PE7  H142  C14  O13   111.17  3.000
 PE7  H141  C14  O13   111.00  3.000
 PE7  C15   C14  O13   109.66  3.000
 PE7  H152  C15  H151  106.83  3.000
 PE7  H152  C15  O16   111.15  3.000
 PE7  H151  C15  O16   111.01  3.000
 PE7  H152  C15  C14   108.24  3.000
 PE7  H151  C15  C14   109.85  3.000
 PE7  O16   C15  C14   109.68  3.000
 PE7  C17   O16  C15   112.73  3.000
 PE7  H172  C17  H171  106.83  3.000
 PE7  H172  C17  C18   109.92  3.000
 PE7  H171  C17  C18   108.07  3.000
 PE7  H172  C17  O16   111.11  3.000
 PE7  H171  C17  O16   111.02  3.000
 PE7  C18   C17  O16   109.80  3.000
 PE7  H182  C18  H181  106.73  3.000
 PE7  H182  C18  O19   111.11  3.000
 PE7  H181  C18  O19   111.16  3.000
 PE7  H182  C18  C17   108.09  3.000
 PE7  H181  C18  C17   109.81  3.000
 PE7  O19   C18  C17   109.85  3.000
 PE7  C20   O19  C18   112.78  3.000
 PE7  H202  C20  H201  106.76  3.000
 PE7  H202  C20  C21   109.93  3.000
 PE7  H201  C20  C21   108.12  3.000
 PE7  H202  C20  O19   110.93  3.000
 PE7  H201  C20  O19   111.13  3.000
 PE7  C21   C20  O19   109.88  3.000
 PE7  H212  C21  H211  106.76  3.000
 PE7  H212  C21  O22   111.95  3.000
 PE7  H211  C21  O22   111.82  3.000
 PE7  H212  C21  C20   107.41  3.000
 PE7  H211  C21  C20   109.22  3.000
 PE7  O22   C21  C20   109.54  3.000
 PE7  HO2   O22  C21   108.19  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
 PE7  Var_01  O4   C3   C2   S1   -177.95  30.0  3
 PE7  Var_02  C6   C5   O4   C3    179.46  30.0  3
 PE7  Var_03  O7   C6   C5   O4     65.62  30.0  3
 PE7  Var_04  C9   C8   O7   C6   -178.58  30.0  3
 PE7  Var_05  O10  C9   C8   O7     65.46  30.0  3
 PE7  Var_06  C12  C11  O10  C9    178.27  30.0  3
 PE7  Var_07  O13  C12  C11  O10    65.40  30.0  3
 PE7  Var_08  C15  C14  O13  C12   179.66  30.0  3
 PE7  Var_09  O16  C15  C14  O13    66.09  30.0  3
 PE7  Var_10  C18  C17  O16  C15   179.18  30.0  3
 PE7  Var_11  O19  C18  C17  O16    66.56  30.0  3
 PE7  Var_12  C21  C20  O19  C18  -178.13  30.0  3
 PE7  Var_13  O22  C21  C20  O19    66.17  30.0  3

