# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 15:00:45 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOCCOCCOCCOCCOCCOCCOCCO
#
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
 PE5  PE5  3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol  ligand  65  27  .  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_PE5
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
 PE5  C48   C  CH3   0  -0.689   1.3261   1.4256   11.0084
 PE5  C50   C  CH2   0  -0.140   1.5596   0.1284   10.2670
 PE5  O1    O  O2    0  -0.486   0.4530  -0.1384    9.4367
 PE5  C1    C  CH2   0  -0.167   0.6053  -1.3143    8.6849
 PE5  C2    C  CH2   0  -0.169  -0.6133  -1.5316    7.8252
 PE5  O2    O  O2    0  -0.485  -0.7169  -0.5008    6.8761
 PE5  C3    C  CH2   0  -0.170  -1.8275  -0.6537    6.0301
 PE5  C4    C  CH2   0  -0.169  -1.9318   0.5303    5.1043
 PE5  O3    O  O2    0  -0.485  -0.8165   0.5740    4.2511
 PE5  C5    C  CH2   0  -0.170  -0.8775   1.6463    3.3455
 PE5  C6    C  CH2   0  -0.169   0.3858   1.7055    2.5270
 PE5  O4    O  O2    0  -0.485   0.4945   0.5603    1.7206
 PE5  C7    C  CH2   0  -0.169   1.6203   0.6020    0.8812
 PE5  C8    C  CH2   0  -0.170   1.6966  -0.6570    0.0576
 PE5  O5    O  O2    0  -0.485   0.5929  -0.7324   -0.8084
 PE5  C9    C  CH2   0  -0.170   0.6507  -1.8522   -1.6548
 PE5  C10   C  CH2   0  -0.169  -0.5988  -1.9287   -2.4927
 PE5  O6    O  O2    0  -0.485  -0.6727  -0.8191   -3.3512
 PE5  C11   C  CH2   0  -0.170  -1.8056  -0.8600   -4.1813
 PE5  C12   C  CH2   0  -0.169  -1.8770   0.3897   -5.0193
 PE5  O7    O  O2    0  -0.485  -0.7901   0.4389   -5.9080
 PE5  C13   C  CH2   0  -0.170  -0.8295   1.5722   -6.7375
 PE5  C14   C  CH2   0  -0.169   0.3809   1.5986   -7.6338
 PE5  O8    O  O2    0  -0.485   0.3470   0.5114   -8.5219
 PE5  C15   C  CH2   0  -0.160   1.4387   0.5085   -9.4072
 PE5  C16   C  CH2   0  -0.185   1.3676  -0.6923  -10.3149
 PE5  O52   O  OH1   0  -0.672   0.2362  -0.5880  -11.1486
 PE5  H481  H  HCH3  0   0.230   2.1725   1.6329   11.6631
 PE5  H482  H  HCH3  0   0.228   1.2211   2.2655   10.3208
 PE5  H483  H  HCH3  0   0.228   0.4301   1.3734   11.6279
 PE5  H501  H  HCH2  0   0.196   2.4802   0.1948    9.6704
 PE5  H502  H  HCH2  0   0.196   1.7087  -0.6915   10.9839
 PE5  H11   H  HCH2  0   0.203   1.5054  -1.2657    8.0549
 PE5  H12   H  HCH2  0   0.204   0.7221  -2.1920    9.3366
 PE5  H21   H  HCH2  0   0.206  -0.5187  -2.5122    7.3379
 PE5  H22   H  HCH2  0   0.204  -1.5139  -1.5761    8.4548
 PE5  H31   H  HCH2  0   0.205  -1.7560  -1.5837    5.4474
 PE5  H32   H  HCH2  0   0.207  -2.7608  -0.7137    6.6077
 PE5  H41   H  HCH2  0   0.207  -2.8655   0.4350    4.5323
 PE5  H42   H  HCH2  0   0.205  -2.0125   1.4580    5.6893
 PE5  H51   H  HCH2  0   0.205  -1.7518   1.5543    2.6851
 PE5  H52A  H  HCH2  0   0.207  -0.9798   2.6044    3.8744
 PE5  H61   H  HCH2  0   0.207   0.3487   2.6177    1.9149
 PE5  H62   H  HCH2  0   0.205   1.2577   1.8034    3.1899
 PE5  H71   H  HCH2  0   0.205   1.5845   1.4813    0.2219
 PE5  H72   H  HCH2  0   0.207   2.5482   0.6812    1.4651
 PE5  H81   H  HCH2  0   0.207   2.6410  -0.6368   -0.5043
 PE5  H82   H  HCH2  0   0.205   1.7385  -1.5368    0.7159
 PE5  H91   H  HCH2  0   0.205   1.5390  -1.8096   -2.3016
 PE5  H92   H  HCH2  0   0.207   0.7251  -2.7836   -1.0757
 PE5  H101  H  HCH2  0   0.207  -0.5692  -2.8688   -3.0616
 PE5  H102  H  HCH2  0   0.205  -1.4840  -1.9797   -1.8423
 PE5  H111  H  HCH2  0   0.205  -1.7864  -1.7488   -4.8283
 PE5  H112  H  HCH2  0   0.207  -2.7286  -0.9203   -3.5876
 PE5  H121  H  HCH2  0   0.207  -2.8320   0.3791   -5.5635
 PE5  H122  H  HCH2  0   0.205  -1.8926   1.2767   -4.3696
 PE5  H131  H  HCH2  0   0.205  -1.7474   1.5836   -7.3431
 PE5  H132  H  HCH2  0   0.207  -0.8314   2.4970   -6.1434
 PE5  H141  H  HCH2  0   0.206   0.3790   2.5539   -8.1778
 PE5  H142  H  HCH2  0   0.204   1.2980   1.5831   -7.0269
 PE5  H151  H  HCH2  0   0.202   1.4593   1.4314  -10.0056
 PE5  H152  H  HCH2  0   0.204   2.3904   0.4673   -8.8587
 PE5  H161  H  HCH2  0   0.202   2.3009  -0.7191  -10.8918
 PE5  H162  H  HCH2  0   0.201   1.3442  -1.6064   -9.7076
 PE5  H52   H  HOH1  0   0.455   0.1994  -1.3742  -11.7002

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
 PE5  C48  C50   single  1.512  0.020  1.512
 PE5  C48  H481  single  0.970  0.020  1.090
 PE5  C48  H482  single  0.970  0.020  1.090
 PE5  C48  H483  single  0.970  0.020  1.090
 PE5  C50  O1    single  1.409  0.020  1.409
 PE5  C50  H501  single  0.970  0.020  1.090
 PE5  C50  H502  single  0.970  0.020  1.090
 PE5  O1   C1    single  1.404  0.020  1.404
 PE5  C1   C2    single  1.507  0.020  1.507
 PE5  C1   H11   single  0.970  0.020  1.090
 PE5  C1   H12   single  0.970  0.020  1.090
 PE5  C2   O2    single  1.405  0.020  1.405
 PE5  C2   H21   single  0.970  0.020  1.090
 PE5  C2   H22   single  0.970  0.020  1.090
 PE5  O2   C3    single  1.404  0.020  1.404
 PE5  C3   C4    single  1.507  0.020  1.507
 PE5  C3   H31   single  0.970  0.020  1.090
 PE5  C3   H32   single  0.970  0.020  1.090
 PE5  C4   O3    single  1.405  0.020  1.405
 PE5  C4   H41   single  0.970  0.020  1.090
 PE5  C4   H42   single  0.970  0.020  1.090
 PE5  O3   C5    single  1.405  0.020  1.405
 PE5  C5   C6    single  1.506  0.020  1.506
 PE5  C5   H51   single  0.970  0.020  1.090
 PE5  C5   H52A  single  0.970  0.020  1.090
 PE5  C6   O4    single  1.405  0.020  1.405
 PE5  C6   H61   single  0.970  0.020  1.090
 PE5  C6   H62   single  0.970  0.020  1.090
 PE5  O4   C7    single  1.405  0.020  1.405
 PE5  C7   C8    single  1.506  0.020  1.506
 PE5  C7   H71   single  0.970  0.020  1.090
 PE5  C7   H72   single  0.970  0.020  1.090
 PE5  C8   O5    single  1.405  0.020  1.405
 PE5  C8   H81   single  0.970  0.020  1.090
 PE5  C8   H82   single  0.970  0.020  1.090
 PE5  O5   C9    single  1.405  0.020  1.405
 PE5  C9   C10   single  1.506  0.020  1.506
 PE5  C9   H91   single  0.970  0.020  1.090
 PE5  C9   H92   single  0.970  0.020  1.090
 PE5  C10  O6    single  1.405  0.020  1.405
 PE5  C10  H101  single  0.970  0.020  1.090
 PE5  C10  H102  single  0.970  0.020  1.090
 PE5  O6   C11   single  1.405  0.020  1.405
 PE5  C11  C12   single  1.506  0.020  1.506
 PE5  C11  H111  single  0.970  0.020  1.090
 PE5  C11  H112  single  0.970  0.020  1.090
 PE5  C12  O7    single  1.405  0.020  1.405
 PE5  C12  H121  single  0.970  0.020  1.090
 PE5  C12  H122  single  0.970  0.020  1.090
 PE5  O7   C13   single  1.405  0.020  1.405
 PE5  C13  C14   single  1.506  0.020  1.506
 PE5  C13  H131  single  0.970  0.020  1.090
 PE5  C13  H132  single  0.970  0.020  1.090
 PE5  C14  O8    single  1.404  0.020  1.404
 PE5  C14  H141  single  0.970  0.020  1.090
 PE5  C14  H142  single  0.970  0.020  1.090
 PE5  O8   C15   single  1.406  0.020  1.406
 PE5  C15  C16   single  1.507  0.020  1.507
 PE5  C15  H151  single  0.970  0.020  1.090
 PE5  C15  H152  single  0.970  0.020  1.090
 PE5  C16  O52   single  1.409  0.020  1.409
 PE5  C16  H161  single  0.970  0.020  1.090
 PE5  C16  H162  single  0.970  0.020  1.090
 PE5  O52  H52   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
 PE5  H483  C48  H482  108.42  3.000
 PE5  H483  C48  H481  107.81  3.000
 PE5  H482  C48  H481  107.88  3.000
 PE5  H483  C48  C50   111.36  3.000
 PE5  H482  C48  C50   111.49  3.000
 PE5  H481  C48  C50   109.74  3.000
 PE5  H502  C50  H501  106.59  3.000
 PE5  H502  C50  O1    110.47  3.000
 PE5  H501  C50  O1    110.45  3.000
 PE5  H502  C50  C48   109.93  3.000
 PE5  H501  C50  C48   110.10  3.000
 PE5  O1    C50  C48   109.28  3.000
 PE5  C1    O1   C50   112.89  3.000
 PE5  H12   C1   H11   106.73  3.000
 PE5  H12   C1   C2    107.99  3.000
 PE5  H11   C1   C2    109.96  3.000
 PE5  H12   C1   O1    111.27  3.000
 PE5  H11   C1   O1    111.01  3.000
 PE5  C2    C1   O1    109.79  3.000
 PE5  H22   C2   H21   106.75  3.000
 PE5  H22   C2   O2    110.85  3.000
 PE5  H21   C2   O2    111.19  3.000
 PE5  H22   C2   C1    109.97  3.000
 PE5  H21   C2   C1    108.18  3.000
 PE5  O2    C2   C1    109.82  3.000
 PE5  C3    O2   C2    112.67  3.000
 PE5  H32   C3   H31   106.70  3.000
 PE5  H32   C3   C4    107.88  3.000
 PE5  H31   C3   C4    110.09  3.000
 PE5  H32   C3   O2    111.15  3.000
 PE5  H31   C3   O2    111.09  3.000
 PE5  C4    C3   O2    109.84  3.000
 PE5  H42   C4   H41   106.72  3.000
 PE5  H42   C4   O3    110.80  3.000
 PE5  H41   C4   O3    111.16  3.000
 PE5  H42   C4   C3    109.95  3.000
 PE5  H41   C4   C3    108.09  3.000
 PE5  O3    C4   C3    110.04  3.000
 PE5  C5    O3   C4    112.38  3.000
 PE5  H52A  C5   H51   106.73  3.000
 PE5  H52A  C5   C6    107.78  3.000
 PE5  H51   C5   C6    110.11  3.000
 PE5  H52A  C5   O3    111.05  3.000
 PE5  H51   C5   O3    110.97  3.000
 PE5  C6    C5   O3    110.11  3.000
 PE5  H62   C6   H61   106.77  3.000
 PE5  H62   C6   O4    110.94  3.000
 PE5  H61   C6   O4    111.07  3.000
 PE5  H62   C6   C5    109.93  3.000
 PE5  H61   C6   C5    107.87  3.000
 PE5  O4    C6   C5    110.17  3.000
 PE5  C7    O4   C6    112.38  3.000
 PE5  H72   C7   H71   106.76  3.000
 PE5  H72   C7   C8    107.93  3.000
 PE5  H71   C7   C8    110.01  3.000
 PE5  H72   C7   O4    111.17  3.000
 PE5  H71   C7   O4    110.85  3.000
 PE5  C8    C7   O4    110.02  3.000
 PE5  H82   C8   H81   106.74  3.000
 PE5  H82   C8   O5    110.86  3.000
 PE5  H81   C8   O5    111.15  3.000
 PE5  H82   C8   C7    110.08  3.000
 PE5  H81   C8   C7    107.91  3.000
 PE5  O5    C8   C7    110.00  3.000
 PE5  C9    O5   C8    112.45  3.000
 PE5  H92   C9   H91   106.74  3.000
 PE5  H92   C9   C10   107.83  3.000
 PE5  H91   C9   C10   110.17  3.000
 PE5  H92   C9   O5    111.14  3.000
 PE5  H91   C9   O5    110.90  3.000
 PE5  C10   C9   O5    109.97  3.000
 PE5  H102  C10  H101  106.75  3.000
 PE5  H102  C10  O6    110.84  3.000
 PE5  H101  C10  O6    111.14  3.000
 PE5  H102  C10  C9    109.94  3.000
 PE5  H101  C10  C9    108.00  3.000
 PE5  O6    C10  C9    110.09  3.000
 PE5  C11   O6   C10   112.37  3.000
 PE5  H112  C11  H111  106.74  3.000
 PE5  H112  C11  C12   107.83  3.000
 PE5  H111  C11  C12   110.13  3.000
 PE5  H112  C11  O6    111.07  3.000
 PE5  H111  C11  O6    110.92  3.000
 PE5  C12   C11  O6    110.05  3.000
 PE5  H122  C12  H121  106.74  3.000
 PE5  H122  C12  O7    110.89  3.000
 PE5  H121  C12  O7    111.06  3.000
 PE5  H122  C12  C11   109.95  3.000
 PE5  H121  C12  C11   107.98  3.000
 PE5  O7    C12  C11   110.13  3.000
 PE5  C13   O7   C12   112.33  3.000
 PE5  H132  C13  H131  106.71  3.000
 PE5  H132  C13  C14   107.96  3.000
 PE5  H131  C13  C14   110.05  3.000
 PE5  H132  C13  O7    111.07  3.000
 PE5  H131  C13  O7    110.91  3.000
 PE5  C14   C13  O7    110.05  3.000
 PE5  H142  C14  H141  106.66  3.000
 PE5  H142  C14  O8    110.99  3.000
 PE5  H141  C14  O8    111.09  3.000
 PE5  H142  C14  C13   109.96  3.000
 PE5  H141  C14  C13   107.96  3.000
 PE5  O8    C14  C13   110.08  3.000
 PE5  C15   O8   C14   112.40  3.000
 PE5  H152  C15  H151  106.66  3.000
 PE5  H152  C15  C16   108.15  3.000
 PE5  H151  C15  C16   109.98  3.000
 PE5  H152  C15  O8    111.00  3.000
 PE5  H151  C15  O8    110.82  3.000
 PE5  C16   C15  O8    110.14  3.000
 PE5  H162  C16  H161  106.77  3.000
 PE5  H162  C16  O52   111.83  3.000
 PE5  H161  C16  O52   111.93  3.000
 PE5  H162  C16  C15   109.35  3.000
 PE5  H161  C16  C15   107.21  3.000
 PE5  O52   C16  C15   109.59  3.000
 PE5  H52   O52  C16   108.04  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
 PE5  Var_01  C2    C1   O1   C50  180.00  30.0  3
 PE5  Var_02  O2    C2   C1   O1    64.89  30.0  3
 PE5  Var_03  C4    C3   O2   C2   176.09  30.0  3
 PE5  Var_04  O3    C4   C3   O2    64.42  30.0  3
 PE5  Var_05  C6    C5   O3   C4   175.83  30.0  3
 PE5  Var_06  O4    C6   C5   O3    64.89  30.0  3
 PE5  Var_07  C8    C7   O4   C6   179.15  30.0  3
 PE5  Var_08  O5    C8   C7   O4    64.52  30.0  3
 PE5  Var_09  C10   C9   O5   C8   176.27  30.0  3
 PE5  Var_10  O6    C10  C9   O5    64.44  30.0  3
 PE5  Var_11  C12   C11  O6   C10  176.65  30.0  3
 PE5  Var_12  O7    C12  C11  O6    65.26  30.0  3
 PE5  Var_13  C14   C13  O7   C12  178.04  30.0  3
 PE5  Var_14  O8    C14  C13  O7    65.33  30.0  3
 PE5  Var_15  C16   C15  O8   C14  178.79  30.0  3
 PE5  Var_16  O52   C16  C15  O8    65.52  30.0  3
 PE5  Var_17  H481  C48  C50  O1   179.28  30.0  3
 PE5  Var_18  H501  C50  O1   C1    57.26  30.0  2

