# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 01:57:44 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 2,5,8,11,14,17,20,23-octaoxapentacosan-25-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOCCOCCOCCOCCOCCOCCOCCO
#
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
 7PG  7PG  2,5,8,11,14,17,20,23-octaoxapentacosan-25-ol  ligand  62  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7PG
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
 7PG  OXT   O  OH1   0  -0.663  -14.9190   5.9868   7.7789
 7PG  C1    C  CH2   0  -0.199  -13.6659   5.5981   8.2891
 7PG  C2    C  CH2   0  -0.183  -12.5423   5.6698   7.2794
 7PG  O1    O  O2    0  -0.482  -12.7880   4.7887   6.2137
 7PG  C3    C  CH2   0  -0.165  -11.7864   4.8477   5.2297
 7PG  C4    C  CH2   0  -0.171  -12.1113   3.9274   4.0816
 7PG  O2    O  O2    0  -0.474  -11.9541   2.5828   4.4581
 7PG  C5    C  CH2   0  -0.169  -12.1469   1.7057   3.3768
 7PG  C6    C  CH2   0  -0.171  -11.7618   0.3030   3.7693
 7PG  O3    O  O2    0  -0.483  -10.3827   0.2465   4.0283
 7PG  C7    C  CH2   0  -0.171   -9.9648  -1.0052   4.5057
 7PG  C8    C  CH2   0  -0.169   -8.4614  -1.0460   4.6073
 7PG  O4    O  O2    0  -0.480   -8.0104  -0.0852   5.5273
 7PG  C9    C  CH2   0  -0.171   -6.6309  -0.1845   5.7747
 7PG  C10   C  CH2   0  -0.166   -6.1616   1.0008   6.5797
 7PG  O5    O  O2    0  -0.482   -6.8018   1.0227   7.8283
 7PG  C11   C  CH2   0  -0.168   -6.3892   2.0960   8.6359
 7PG  C12   C  CH2   0  -0.168   -7.3057   2.2131   9.8275
 7PG  O6    O  O2    0  -0.480   -8.5883   2.5640   9.3808
 7PG  C13   C  CH2   0  -0.166   -9.5519   2.6296  10.3983
 7PG  C14   C  CH2   0  -0.173  -10.9088   2.8174   9.7676
 7PG  O7    O  O2    0  -0.480  -11.2358   1.6698   9.0307
 7PG  C15   C  CH2   0  -0.190  -12.3987   1.8149   8.2569
 7PG  C16   C  CH2   0  -0.170  -12.6271   0.5574   7.4627
 7PG  O8    O  O2    0  -0.482  -12.9574  -0.5057   8.3186
 7PG  C17   C  CH3   0  -0.401  -13.1426  -1.7100   7.6223
 7PG  HOXT  H  HOH1  0   0.448  -14.8733   6.9193   7.5468
 7PG  H11   H  HCH2  0   0.208  -13.3670   6.2022   9.1552
 7PG  H12   H  HCH2  0   0.218  -13.7773   4.5711   8.6456
 7PG  H21   H  HCH2  0   0.202  -11.5998   5.4205   7.7897
 7PG  H22   H  HCH2  0   0.214  -12.4318   6.7022   6.9121
 7PG  H31   H  HCH2  0   0.211  -11.7004   5.8670   4.8277
 7PG  H32   H  HCH2  0   0.204  -10.8035   4.5872   5.6478
 7PG  H41   H  HCH2  0   0.205  -11.4320   4.1784   3.2546
 7PG  H42   H  HCH2  0   0.204  -13.1314   4.1258   3.7214
 7PG  H51   H  HCH2  0   0.207  -13.1968   1.6969   3.0522
 7PG  H52   H  HCH2  0   0.203  -11.5512   2.0212   2.5073
 7PG  H61   H  HCH2  0   0.211  -12.0391  -0.3722   2.9472
 7PG  H62   H  HCH2  0   0.200  -12.3449  -0.0148   4.6440
 7PG  H71   H  HCH2  0   0.201  -10.4130  -1.2205   5.4870
 7PG  H72   H  HCH2  0   0.207  -10.2750  -1.8151   3.8303
 7PG  H81   H  HCH2  0   0.204   -8.0132  -0.8789   3.6169
 7PG  H82   H  HCH2  0   0.206   -8.1762  -2.0609   4.9174
 7PG  H91   H  HCH2  0   0.205   -6.3933  -1.1215   6.2992
 7PG  H92   H  HCH2  0   0.205   -6.0565  -0.1912   4.8376
 7PG  H101  H  HCH2  0   0.203   -6.3593   1.9287   6.0236
 7PG  H102  H  HCH2  0   0.203   -5.0705   0.9221   6.6884
 7PG  H111  H  HCH2  0   0.207   -5.3604   1.9530   8.9954
 7PG  H112  H  HCH2  0   0.204   -6.3992   3.0396   8.0715
 7PG  H121  H  HCH2  0   0.204   -6.8916   2.9708  10.5076
 7PG  H122  H  HCH2  0   0.204   -7.3262   1.2648  10.3841
 7PG  H131  H  HCH2  0   0.205   -9.5464   1.7159  11.0100
 7PG  H132  H  HCH2  0   0.205   -9.3640   3.4707  11.0806
 7PG  H141  H  HCH2  0   0.200  -10.8918   3.7099   9.1235
 7PG  H142  H  HCH2  0   0.207  -11.6462   3.0106  10.5594
 7PG  H151  H  HCH2  0   0.198  -13.2752   2.0269   8.8882
 7PG  H152  H  HCH2  0   0.223  -12.3042   2.6452   7.5458
 7PG  H161  H  HCH2  0   0.204  -11.7228   0.3295   6.8793
 7PG  H162  H  HCH2  0   0.203  -13.4332   0.7440   6.7383
 7PG  H171  H  HCH3  0   0.205  -12.2195  -2.0510   7.1364
 7PG  H172  H  HCH3  0   0.203  -13.9151  -1.6237   6.8483
 7PG  H173  H  HCH3  0   0.236  -13.4537  -2.4715   8.3368

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
 7PG  OXT  C1    single  1.408  0.020  1.408
 7PG  OXT  HOXT  single  0.850  0.020  0.980
 7PG  C1   C2    single  1.512  0.020  1.512
 7PG  C1   H11   single  0.970  0.020  1.090
 7PG  C1   H12   single  0.970  0.020  1.090
 7PG  C2   O1    single  1.404  0.020  1.404
 7PG  C2   H21   single  0.970  0.020  1.090
 7PG  C2   H22   single  0.970  0.020  1.090
 7PG  O1   C3    single  1.405  0.020  1.405
 7PG  C3   C4    single  1.507  0.020  1.507
 7PG  C3   H31   single  0.970  0.020  1.090
 7PG  C3   H32   single  0.970  0.020  1.090
 7PG  C4   O2    single  1.405  0.020  1.405
 7PG  C4   H41   single  0.970  0.020  1.090
 7PG  C4   H42   single  0.970  0.020  1.090
 7PG  O2   C5    single  1.406  0.020  1.406
 7PG  C5   C6    single  1.507  0.020  1.507
 7PG  C5   H51   single  0.970  0.020  1.090
 7PG  C5   H52   single  0.970  0.020  1.090
 7PG  C6   O3    single  1.404  0.020  1.404
 7PG  C6   H61   single  0.970  0.020  1.090
 7PG  C6   H62   single  0.970  0.020  1.090
 7PG  O3   C7    single  1.403  0.020  1.403
 7PG  C7   C8    single  1.507  0.020  1.507
 7PG  C7   H71   single  0.970  0.020  1.090
 7PG  C7   H72   single  0.970  0.020  1.090
 7PG  C8   O4    single  1.405  0.020  1.405
 7PG  C8   H81   single  0.970  0.020  1.090
 7PG  C8   H82   single  0.970  0.020  1.090
 7PG  O4   C9    single  1.405  0.020  1.405
 7PG  C9   C10   single  1.508  0.020  1.508
 7PG  C9   H91   single  0.970  0.020  1.090
 7PG  C9   H92   single  0.970  0.020  1.090
 7PG  C10  O5    single  1.403  0.020  1.403
 7PG  C10  H101  single  0.970  0.020  1.090
 7PG  C10  H102  single  0.970  0.020  1.090
 7PG  O5   C11   single  1.405  0.020  1.405
 7PG  C11  C12   single  1.508  0.020  1.508
 7PG  C11  H111  single  0.970  0.020  1.090
 7PG  C11  H112  single  0.970  0.020  1.090
 7PG  C12  O6    single  1.403  0.020  1.403
 7PG  C12  H121  single  0.970  0.020  1.090
 7PG  C12  H122  single  0.970  0.020  1.090
 7PG  O6   C13   single  1.403  0.020  1.403
 7PG  C13  C14   single  1.508  0.020  1.508
 7PG  C13  H131  single  0.970  0.020  1.090
 7PG  C13  H132  single  0.970  0.020  1.090
 7PG  C14  O7    single  1.402  0.020  1.402
 7PG  C14  H141  single  0.970  0.020  1.090
 7PG  C14  H142  single  0.970  0.020  1.090
 7PG  O7   C15   single  1.404  0.020  1.404
 7PG  C15  C16   single  1.505  0.020  1.505
 7PG  C15  H151  single  0.970  0.020  1.090
 7PG  C15  H152  single  0.970  0.020  1.090
 7PG  C16  O8    single  1.404  0.020  1.404
 7PG  C16  H161  single  0.970  0.020  1.090
 7PG  C16  H162  single  0.970  0.020  1.090
 7PG  O8   C17   single  1.403  0.020  1.403
 7PG  C17  H171  single  0.970  0.020  1.090
 7PG  C17  H172  single  0.970  0.020  1.090
 7PG  C17  H173  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
 7PG  HOXT  OXT  C1    108.23  3.000
 7PG  H12   C1   H11   106.72  3.000
 7PG  H12   C1   C2    109.75  3.000
 7PG  H11   C1   C2    107.37  3.000
 7PG  H12   C1   OXT   106.68  3.000
 7PG  H11   C1   OXT   112.12  3.000
 7PG  C2    C1   OXT   113.97  3.000
 7PG  H22   C2   H21   106.32  3.000
 7PG  H22   C2   O1    110.65  3.000
 7PG  H21   C2   O1    111.08  3.000
 7PG  H22   C2   C1    109.97  3.000
 7PG  H21   C2   C1    108.42  3.000
 7PG  O1    C2   C1    110.30  3.000
 7PG  C3    O1   C2    112.35  3.000
 7PG  H32   C3   H31   106.79  3.000
 7PG  H32   C3   C4    109.74  3.000
 7PG  H31   C3   C4    107.73  3.000
 7PG  H32   C3   O1    111.16  3.000
 7PG  H31   C3   O1    110.54  3.000
 7PG  C4    C3   O1    110.74  3.000
 7PG  H42   C4   H41   106.59  3.000
 7PG  H42   C4   O2    111.35  3.000
 7PG  H41   C4   O2    110.55  3.000
 7PG  H42   C4   C3    109.83  3.000
 7PG  H41   C4   C3    107.49  3.000
 7PG  O2    C4   C3    110.87  3.000
 7PG  C5    O2   C4    112.06  3.000
 7PG  H52   C5   H51   106.63  3.000
 7PG  H52   C5   C6    109.54  3.000
 7PG  H51   C5   C6    108.28  3.000
 7PG  H52   C5   O2    110.78  3.000
 7PG  H51   C5   O2    111.30  3.000
 7PG  C6    C5   O2    110.21  3.000
 7PG  H62   C6   H61   106.49  3.000
 7PG  H62   C6   O3    111.28  3.000
 7PG  H61   C6   O3    111.15  3.000
 7PG  H62   C6   C5    109.95  3.000
 7PG  H61   C6   C5    108.21  3.000
 7PG  O3    C6   C5    109.67  3.000
 7PG  C7    O3   C6    113.02  3.000
 7PG  H72   C7   H71   106.79  3.000
 7PG  H72   C7   C8    107.63  3.000
 7PG  H71   C7   C8    109.94  3.000
 7PG  H72   C7   O3    111.35  3.000
 7PG  H71   C7   O3    110.90  3.000
 7PG  C8    C7   O3    110.12  3.000
 7PG  H82   C8   H81   106.78  3.000
 7PG  H82   C8   O4    111.32  3.000
 7PG  H81   C8   O4    110.80  3.000
 7PG  H82   C8   C7    107.63  3.000
 7PG  H81   C8   C7    109.98  3.000
 7PG  O4    C8   C7    110.23  3.000
 7PG  C9    O4   C8    112.47  3.000
 7PG  H92   C9   H91   106.77  3.000
 7PG  H92   C9   C10   107.30  3.000
 7PG  H91   C9   C10   110.36  3.000
 7PG  H92   C9   O4    111.31  3.000
 7PG  H91   C9   O4    110.87  3.000
 7PG  C10   C9   O4    110.13  3.000
 7PG  H102  C10  H101  106.79  3.000
 7PG  H102  C10  O5    111.46  3.000
 7PG  H101  C10  O5    110.77  3.000
 7PG  H102  C10  C9    107.79  3.000
 7PG  H101  C10  C9    109.72  3.000
 7PG  O5    C10  C9    110.20  3.000
 7PG  C11   O5   C10   112.92  3.000
 7PG  H112  C11  H111  106.74  3.000
 7PG  H112  C11  C12   109.48  3.000
 7PG  H111  C11  C12   108.70  3.000
 7PG  H112  C11  O5    110.96  3.000
 7PG  H111  C11  O5    111.31  3.000
 7PG  C12   C11  O5    109.57  3.000
 7PG  H122  C12  H121  106.75  3.000
 7PG  H122  C12  O6    111.09  3.000
 7PG  H121  C12  O6    111.66  3.000
 7PG  H122  C12  C11   110.14  3.000
 7PG  H121  C12  C11   108.27  3.000
 7PG  O6    C12  C11   108.87  3.000
 7PG  C13   O6   C12   114.13  3.000
 7PG  H132  C13  H131  106.83  3.000
 7PG  H132  C13  C14   108.55  3.000
 7PG  H131  C13  C14   109.92  3.000
 7PG  H132  C13  O6    111.63  3.000
 7PG  H131  C13  O6    111.17  3.000
 7PG  C14   C13  O6    108.69  3.000
 7PG  H142  C14  H141  106.82  3.000
 7PG  H142  C14  O7    111.47  3.000
 7PG  H141  C14  O7    111.08  3.000
 7PG  H142  C14  C13   108.92  3.000
 7PG  H141  C14  C13   109.38  3.000
 7PG  O7    C14  C13   109.13  3.000
 7PG  C15   O7   C14   113.46  3.000
 7PG  H152  C15  H151  107.12  3.000
 7PG  H152  C15  C16   107.66  3.000
 7PG  H151  C15  C16   110.04  3.000
 7PG  H152  C15  O7    111.34  3.000
 7PG  H151  C15  O7    111.30  3.000
 7PG  C16   C15  O7    109.28  3.000
 7PG  H162  C16  H161  106.76  3.000
 7PG  H162  C16  O8    110.95  3.000
 7PG  H161  C16  O8    111.09  3.000
 7PG  H162  C16  C15   108.49  3.000
 7PG  H161  C16  C15   109.16  3.000
 7PG  O8    C16  C15   110.28  3.000
 7PG  C17   O8   C16   112.23  3.000
 7PG  H173  C17  H172  108.46  3.000
 7PG  H173  C17  H171  108.26  3.000
 7PG  H172  C17  H171  107.72  3.000
 7PG  H173  C17  O8    108.19  3.000
 7PG  H172  C17  O8    112.05  3.000
 7PG  H171  C17  O8    112.05  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
 7PG  Var_01  O1    C2   C1   OXT   -62.29  30.0  3
 7PG  Var_02  C4    C3   O1   C2   -177.91  30.0  3
 7PG  Var_03  O2    C4   C3   O1    -71.71  30.0  3
 7PG  Var_04  C6    C5   O2   C4    171.23  30.0  3
 7PG  Var_05  O3    C6   C5   O2    -65.42  30.0  3
 7PG  Var_06  C8    C7   O3   C6    173.37  30.0  3
 7PG  Var_07  O4    C8   C7   O3     62.22  30.0  3
 7PG  Var_08  C10   C9   O4   C8    170.56  30.0  3
 7PG  Var_09  O5    C10  C9   O4     62.19  30.0  3
 7PG  Var_10  C12   C11  O5   C10   168.75  30.0  3
 7PG  Var_11  O6    C12  C11  O5    -65.56  30.0  3
 7PG  Var_12  C14   C13  O6   C12  -171.97  30.0  3
 7PG  Var_13  O7    C14  C13  O6     65.98  30.0  3
 7PG  Var_14  C16   C15  O7   C14   177.52  30.0  3
 7PG  Var_15  O8    C16  C15  O7     67.86  30.0  3
 7PG  Var_16  H171  C17  O8   C16    64.12  30.0  3

