# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 15:44:54 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 3,6,9,12,15,18,21-heptaoxatricosan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOCCOCCOCCOCCOCCOCCOCCO
#
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
 PE4  PE4  3,6,9,12,15,18,21-heptaoxatricosan-1-ol  ligand  58  24  .  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_PE4
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
 PE4  O1    O  OH1   0  -0.672   0.7213  -0.2442   -9.8307
 PE4  C1    C  CH2   0  -0.185   1.5045   0.5336   -8.9552
 PE4  C2    C  CH2   0  -0.161   0.6074   1.3945   -8.1030
 PE4  O2    O  O2    0  -0.485  -0.1811   0.5862   -7.2659
 PE4  C3    C  CH2   0  -0.169  -0.9916   1.3360   -6.3987
 PE4  C4    C  CH2   0  -0.170  -1.8245   0.4126   -5.5475
 PE4  O3    O  O2    0  -0.484  -0.9900  -0.3513   -4.7144
 PE4  C5    C  CH2   0  -0.170  -1.7110  -1.1825   -3.8420
 PE4  C6    C  CH2   0  -0.169  -0.7584  -2.0049   -3.0129
 PE4  O4    O  O2    0  -0.484   0.0067  -1.1630   -2.1886
 PE4  C7    C  CH2   0  -0.170   0.8725  -1.8741   -1.3419
 PE4  C8    C  CH2   0  -0.169   1.6897  -0.9092   -0.5218
 PE4  O5    O  O2    0  -0.485   0.8452  -0.1719    0.3245
 PE4  C9    C  CH2   0  -0.170   1.5445   0.7388    1.1331
 PE4  C10   C  CH2   0  -0.168   0.5692   1.5266    1.9692
 PE4  O6    O  O2    0  -0.486  -0.0726   0.6716    2.8806
 PE4  C11   C  CH2   0  -0.168  -1.0494   1.3264    3.6479
 PE4  C12   C  CH2   0  -0.169  -1.6613   0.3589    4.6281
 PE4  O7    O  O2    0  -0.486  -0.7052  -0.0153    5.5871
 PE4  C13   C  CH2   0  -0.168  -1.2108  -0.9234    6.5322
 PE4  C14   C  CH2   0  -0.168  -0.1606  -1.2191    7.5723
 PE4  O8    O  O2    0  -0.486   0.1292  -0.0525    8.2976
 PE4  C15   C  CH2   0  -0.139   1.0412  -0.2709    9.3493
 PE4  C16   C  CH3   0  -0.690   1.3470   1.0471   10.0252
 PE4  HO1   H  HOH1  0   0.455   1.3129  -0.7886  -10.3576
 PE4  H11   H  HCH2  0   0.202   2.1814   1.2059   -9.4972
 PE4  H12   H  HCH2  0   0.200   2.1309  -0.0899   -8.3042
 PE4  H21   H  HCH2  0   0.202  -0.0227   2.0303   -8.7422
 PE4  H22   H  HCH2  0   0.203   1.2439   2.0691   -7.5134
 PE4  H31   H  HCH2  0   0.206  -1.6751   1.9897   -6.9587
 PE4  H32   H  HCH2  0   0.204  -0.3830   1.9890   -5.7564
 PE4  H41   H  HCH2  0   0.205  -2.4421  -0.2353   -6.1863
 PE4  H42   H  HCH2  0   0.206  -2.5167   1.0295   -4.9574
 PE4  H51   H  HCH2  0   0.207  -2.3601  -1.8740   -4.3972
 PE4  H52   H  HCH2  0   0.205  -2.3651  -0.5909   -3.1852
 PE4  H61   H  HCH2  0   0.205  -0.1127  -2.6075   -3.6679
 PE4  H62   H  HCH2  0   0.207  -1.3529  -2.7108   -2.4160
 PE4  H71   H  HCH2  0   0.207   1.5660  -2.5019   -1.9184
 PE4  H72   H  HCH2  0   0.205   0.3099  -2.5475   -0.6791
 PE4  H81   H  HCH2  0   0.205   2.2616  -0.2437   -1.1845
 PE4  H82   H  HCH2  0   0.207   2.4231  -1.4896    0.0554
 PE4  H91   H  HCH2  0   0.207   2.1221   1.4477    0.5237
 PE4  H92   H  HCH2  0   0.205   2.2638   0.2195    1.7831
 PE4  H101  H  HCH2  0   0.204  -0.1597   2.0287    1.3164
 PE4  H102  H  HCH2  0   0.207   1.1246   2.3180    2.4918
 PE4  H111  H  HCH2  0   0.207  -1.8526   1.7227    3.0110
 PE4  H112  H  HCH2  0   0.204  -0.6216   2.1831    4.1889
 PE4  H121  H  HCH2  0   0.204  -2.0510  -0.5200    4.0941
 PE4  H122  H  HCH2  0   0.207  -2.5226   0.8515    5.1007
 PE4  H131  H  HCH2  0   0.206  -1.5001  -1.8708    6.0560
 PE4  H132  H  HCH2  0   0.203  -2.1128  -0.5247    7.0188
 PE4  H141  H  HCH2  0   0.203   0.7437  -1.6214    7.0930
 PE4  H142  H  HCH2  0   0.204  -0.5513  -2.0098    8.2284
 PE4  H151  H  HCH2  0   0.196   1.9687  -0.7210    8.9685
 PE4  H152  H  HCH2  0   0.196   0.6236  -0.9805   10.0775
 PE4  H161  H  HCH3  0   0.231   2.0393   0.8859   10.8511
 PE4  H162  H  HCH3  0   0.228   1.8105   1.7507    9.3326
 PE4  H163  H  HCH3  0   0.228   0.4448   1.5066   10.4303

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
 PE4  O1   C1    single  1.409  0.020  1.409
 PE4  O1   HO1   single  0.850  0.020  0.980
 PE4  C1   C2    single  1.507  0.020  1.507
 PE4  C1   H11   single  0.970  0.020  1.090
 PE4  C1   H12   single  0.970  0.020  1.090
 PE4  C2   O2    single  1.406  0.020  1.406
 PE4  C2   H21   single  0.970  0.020  1.090
 PE4  C2   H22   single  0.970  0.020  1.090
 PE4  O2   C3    single  1.404  0.020  1.404
 PE4  C3   C4    single  1.507  0.020  1.507
 PE4  C3   H31   single  0.970  0.020  1.090
 PE4  C3   H32   single  0.970  0.020  1.090
 PE4  C4   O3    single  1.405  0.020  1.405
 PE4  C4   H41   single  0.970  0.020  1.090
 PE4  C4   H42   single  0.970  0.020  1.090
 PE4  O3   C5    single  1.404  0.020  1.404
 PE4  C5   C6    single  1.507  0.020  1.507
 PE4  C5   H51   single  0.970  0.020  1.090
 PE4  C5   H52   single  0.970  0.020  1.090
 PE4  C6   O4    single  1.405  0.020  1.405
 PE4  C6   H61   single  0.970  0.020  1.090
 PE4  C6   H62   single  0.970  0.020  1.090
 PE4  O4   C7    single  1.404  0.020  1.404
 PE4  C7   C8    single  1.507  0.020  1.507
 PE4  C7   H71   single  0.970  0.020  1.090
 PE4  C7   H72   single  0.970  0.020  1.090
 PE4  C8   O5    single  1.405  0.020  1.405
 PE4  C8   H81   single  0.970  0.020  1.090
 PE4  C8   H82   single  0.970  0.020  1.090
 PE4  O5   C9    single  1.404  0.020  1.404
 PE4  C9   C10   single  1.507  0.020  1.507
 PE4  C9   H91   single  0.970  0.020  1.090
 PE4  C9   H92   single  0.970  0.020  1.090
 PE4  C10  O6    single  1.405  0.020  1.405
 PE4  C10  H101  single  0.970  0.020  1.090
 PE4  C10  H102  single  0.970  0.020  1.090
 PE4  O6   C11   single  1.404  0.020  1.404
 PE4  C11  C12   single  1.507  0.020  1.507
 PE4  C11  H111  single  0.970  0.020  1.090
 PE4  C11  H112  single  0.970  0.020  1.090
 PE4  C12  O7    single  1.405  0.020  1.405
 PE4  C12  H121  single  0.970  0.020  1.090
 PE4  C12  H122  single  0.970  0.020  1.090
 PE4  O7   C13   single  1.405  0.020  1.405
 PE4  C13  C14   single  1.507  0.020  1.507
 PE4  C13  H131  single  0.970  0.020  1.090
 PE4  C13  H132  single  0.970  0.020  1.090
 PE4  C14  O8    single  1.404  0.020  1.404
 PE4  C14  H141  single  0.970  0.020  1.090
 PE4  C14  H142  single  0.970  0.020  1.090
 PE4  O8   C15   single  1.409  0.020  1.409
 PE4  C15  C16   single  1.512  0.020  1.512
 PE4  C15  H151  single  0.970  0.020  1.090
 PE4  C15  H152  single  0.970  0.020  1.090
 PE4  C16  H161  single  0.970  0.020  1.090
 PE4  C16  H162  single  0.970  0.020  1.090
 PE4  C16  H163  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
 PE4  HO1   O1   C1    108.13  3.000
 PE4  H12   C1   H11   106.79  3.000
 PE4  H12   C1   C2    109.19  3.000
 PE4  H11   C1   C2    107.25  3.000
 PE4  H12   C1   O1    111.85  3.000
 PE4  H11   C1   O1    111.98  3.000
 PE4  C2    C1   O1    109.62  3.000
 PE4  H22   C2   H21   106.78  3.000
 PE4  H22   C2   O2    111.00  3.000
 PE4  H21   C2   O2    110.92  3.000
 PE4  H22   C2   C1    108.01  3.000
 PE4  H21   C2   C1    110.03  3.000
 PE4  O2    C2   C1    110.00  3.000
 PE4  C3    O2   C2    112.62  3.000
 PE4  H32   C3   H31   106.77  3.000
 PE4  H32   C3   C4    109.86  3.000
 PE4  H31   C3   C4    107.97  3.000
 PE4  H32   C3   O2    111.00  3.000
 PE4  H31   C3   O2    111.22  3.000
 PE4  C4    C3   O2    109.92  3.000
 PE4  H42   C4   H41   106.79  3.000
 PE4  H42   C4   O3    111.16  3.000
 PE4  H41   C4   O3    110.96  3.000
 PE4  H42   C4   C3    107.91  3.000
 PE4  H41   C4   C3    110.08  3.000
 PE4  O3    C4   C3    109.86  3.000
 PE4  C5    O3   C4    112.66  3.000
 PE4  H52   C5   H51   106.79  3.000
 PE4  H52   C5   C6    109.93  3.000
 PE4  H51   C5   C6    107.93  3.000
 PE4  H52   C5   O3    110.98  3.000
 PE4  H51   C5   O3    111.21  3.000
 PE4  C6    C5   O3    109.90  3.000
 PE4  H62   C6   H61   106.81  3.000
 PE4  H62   C6   O4    111.15  3.000
 PE4  H61   C6   O4    110.99  3.000
 PE4  H62   C6   C5    107.90  3.000
 PE4  H61   C6   C5    110.03  3.000
 PE4  O4    C6   C5    109.88  3.000
 PE4  C7    O4   C6    112.71  3.000
 PE4  H72   C7   H71   106.81  3.000
 PE4  H72   C7   C8    109.97  3.000
 PE4  H71   C7   C8    108.00  3.000
 PE4  H72   C7   O4    110.98  3.000
 PE4  H71   C7   O4    111.23  3.000
 PE4  C8    C7   O4    109.77  3.000
 PE4  H82   C8   H81   106.80  3.000
 PE4  H82   C8   O5    111.22  3.000
 PE4  H81   C8   O5    110.99  3.000
 PE4  H82   C8   C7    108.03  3.000
 PE4  H81   C8   C7    109.97  3.000
 PE4  O5    C8   C7    109.75  3.000
 PE4  C9    O5   C8    112.83  3.000
 PE4  H92   C9   H91   106.77  3.000
 PE4  H92   C9   C10   110.01  3.000
 PE4  H91   C9   C10   108.10  3.000
 PE4  H92   C9   O5    111.08  3.000
 PE4  H91   C9   O5    111.15  3.000
 PE4  C10   C9   O5    109.64  3.000
 PE4  H102  C10  H101  106.76  3.000
 PE4  H102  C10  O6    111.14  3.000
 PE4  H101  C10  O6    111.11  3.000
 PE4  H102  C10  C9    108.25  3.000
 PE4  H101  C10  C9    109.77  3.000
 PE4  O6    C10  C9    109.72  3.000
 PE4  C11   O6   C10   112.86  3.000
 PE4  H112  C11  H111  106.77  3.000
 PE4  H112  C11  C12   109.76  3.000
 PE4  H111  C11  C12   108.16  3.000
 PE4  H112  C11  O6    111.19  3.000
 PE4  H111  C11  O6    111.09  3.000
 PE4  C12   C11  O6    109.78  3.000
 PE4  H122  C12  H121  106.82  3.000
 PE4  H122  C12  O7    111.05  3.000
 PE4  H121  C12  O7    111.08  3.000
 PE4  H122  C12  C11   108.07  3.000
 PE4  H121  C12  C11   109.94  3.000
 PE4  O7    C12  C11   109.79  3.000
 PE4  C13   O7   C12   112.74  3.000
 PE4  H132  C13  H131  106.76  3.000
 PE4  H132  C13  C14   109.71  3.000
 PE4  H131  C13  C14   108.26  3.000
 PE4  H132  C13  O7    111.00  3.000
 PE4  H131  C13  O7    111.13  3.000
 PE4  C14   C13  O7    109.90  3.000
 PE4  H142  C14  H141  106.81  3.000
 PE4  H142  C14  O8    111.27  3.000
 PE4  H141  C14  O8    111.06  3.000
 PE4  H142  C14  C13   107.78  3.000
 PE4  H141  C14  C13   110.12  3.000
 PE4  O8    C14  C13   109.71  3.000
 PE4  C15   O8   C14   112.98  3.000
 PE4  H152  C15  H151  106.60  3.000
 PE4  H152  C15  C16   110.08  3.000
 PE4  H151  C15  C16   109.94  3.000
 PE4  H152  C15  O8    110.40  3.000
 PE4  H151  C15  O8    110.55  3.000
 PE4  C16   C15  O8    109.23  3.000
 PE4  H163  C16  H162  108.41  3.000
 PE4  H163  C16  H161  107.84  3.000
 PE4  H162  C16  H161  107.86  3.000
 PE4  H163  C16  C15   111.46  3.000
 PE4  H162  C16  C15   111.37  3.000
 PE4  H161  C16  C15   109.77  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
 PE4  Var_01  O2    C2   C1   O1     65.00  30.0  3
 PE4  Var_02  C4    C3   O2   C2    179.10  30.0  3
 PE4  Var_03  O3    C4   C3   O2     64.35  30.0  3
 PE4  Var_04  C6    C5   O3   C4    178.09  30.0  3
 PE4  Var_05  O4    C6   C5   O3     64.15  30.0  3
 PE4  Var_06  C8    C7   O4   C6    178.20  30.0  3
 PE4  Var_07  O5    C8   C7   O4     64.06  30.0  3
 PE4  Var_08  C10   C9   O5   C8    177.77  30.0  3
 PE4  Var_09  O6    C10  C9   O5     65.89  30.0  3
 PE4  Var_10  C12   C11  O6   C10  -178.24  30.0  3
 PE4  Var_11  O7    C12  C11  O6     67.47  30.0  3
 PE4  Var_12  C14   C13  O7   C12  -176.75  30.0  3
 PE4  Var_13  O8    C14  C13  O7     64.67  30.0  3
 PE4  Var_14  C16   C15  O8   C14   177.09  30.0  3
 PE4  Var_15  H161  C16  C15  O8    179.07  30.0  3

