# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 23:31:43 2022
#   Inital geometry file: a 153 line input string
#   Ligand name: 3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
#
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
 XPE  XPE  3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol  ligand  73  31  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_XPE
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
 XPE  O1    O  OH1   0  -0.672   1.2533   0.4253   12.6805
 XPE  C2    C  CH2   0  -0.184   1.4264  -0.7511   11.9239
 XPE  C3    C  CH2   0  -0.160   0.1229  -1.1235   11.2648
 XPE  O4    O  O2    0  -0.485  -0.2381  -0.1413   10.3267
 XPE  C5    C  CH2   0  -0.168  -1.4194  -0.4566    9.6363
 XPE  C6    C  CH2   0  -0.169  -1.7390   0.6326    8.6453
 XPE  O7    O  O2    0  -0.485  -0.7340   0.6963    7.6660
 XPE  C8    C  CH2   0  -0.170  -0.9808   1.6855    6.6994
 XPE  C9    C  CH2   0  -0.168   0.1928   1.7861    5.7604
 XPE  O10   O  O2    0  -0.486   0.3274   0.5965    5.0255
 XPE  C11   C  CH2   0  -0.168   1.4121   0.6390    4.1334
 XPE  C12   C  CH2   0  -0.170   1.4991  -0.6521    3.3620
 XPE  O13   O  O2    0  -0.485   0.3767  -0.7904    2.5288
 XPE  C14   C  CH2   0  -0.169   0.4559  -1.9226    1.7011
 XPE  C15   C  CH2   0  -0.171  -0.7634  -1.9991    0.8193
 XPE  O16   O  O2    0  -0.485  -0.7980  -0.8910   -0.0437
 XPE  C17   C  CH2   0  -0.170  -1.8667  -0.9493   -0.9535
 XPE  C18   C  CH2   0  -0.169  -1.9287   0.3245   -1.7560
 XPE  O19   O  O2    0  -0.485  -0.7666   0.4622   -2.5329
 XPE  C20   C  CH2   0  -0.169  -0.7977   1.6068   -3.3475
 XPE  C21   C  CH2   0  -0.169   0.5040   1.7423   -4.0939
 XPE  O22   O  O2    0  -0.485   0.6649   0.6639   -4.9794
 XPE  C23   C  CH2   0  -0.169   1.8423   0.7622   -5.7398
 XPE  C24   C  CH2   0  -0.170   1.9692  -0.4368   -6.6429
 XPE  O25   O  O2    0  -0.485   0.9294  -0.4380   -7.5873
 XPE  C26   C  CH2   0  -0.170   1.0043  -1.5301   -8.4677
 XPE  C27   C  CH2   0  -0.169  -0.1599  -1.5016   -9.4234
 XPE  O28   O  O2    0  -0.485  -0.0724  -0.3709  -10.2517
 XPE  C29   C  CH2   0  -0.160  -1.1135  -0.3128  -11.1941
 XPE  C30   C  CH2   0  -0.185  -0.9784   0.9281  -12.0387
 XPE  O31   O  OH1   0  -0.672   0.1973   0.8465  -12.8115
 XPE  HO1   H  HOH1  0   0.455   2.0863   0.6233   13.1169
 XPE  H21   H  HCH2  0   0.202   1.7293  -1.5999   12.5499
 XPE  H22   H  HCH2  0   0.199   2.2004  -0.6311   11.1545
 XPE  H31A  H  HCH2  0   0.201  -0.6601  -1.2468   12.0277
 XPE  H32   H  HCH2  0   0.204   0.2513  -2.1020   10.7811
 XPE  H51   H  HCH2  0   0.207  -2.2715  -0.5483   10.3244
 XPE  H52   H  HCH2  0   0.203  -1.3275  -1.4219    9.1171
 XPE  H61   H  HCH2  0   0.204  -1.8416   1.5963    9.1650
 XPE  H62   H  HCH2  0   0.206  -2.7176   0.4076    8.1987
 XPE  H81   H  HCH2  0   0.207  -1.1217   2.6696    7.1681
 XPE  H82   H  HCH2  0   0.205  -1.9000   1.4682    6.1362
 XPE  H91   H  HCH2  0   0.204   1.1080   2.0014    6.3310
 XPE  H92   H  HCH2  0   0.207   0.0261   2.6445    5.0942
 XPE  H111  H  HCH2  0   0.207   2.3604   0.7772    4.6715
 XPE  H112  H  HCH2  0   0.204   1.3158   1.4847    3.4374
 XPE  H121  H  HCH2  0   0.205   1.5831  -1.5011    4.0558
 XPE  H122  H  HCH2  0   0.207   2.4270  -0.6311    2.7732
 XPE  H141  H  HCH2  0   0.207   0.5067  -2.8472    2.2934
 XPE  H142  H  HCH2  0   0.205   1.3646  -1.8922    1.0825
 XPE  H151  H  HCH2  0   0.205  -1.6740  -2.0447    1.4340
 XPE  H152  H  HCH2  0   0.207  -0.7148  -2.9412    0.2553
 XPE  H171  H  HCH2  0   0.207  -2.8270  -1.0628   -0.4309
 XPE  H172  H  HCH2  0   0.205  -1.7657  -1.8157   -1.6230
 XPE  H181  H  HCH2  0   0.204  -2.0539   1.1847   -1.0821
 XPE  H182  H  HCH2  0   0.207  -2.8268   0.2831   -2.3884
 XPE  H201  H  HCH2  0   0.206  -0.9373   2.5168   -2.7471
 XPE  H202  H  HCH2  0   0.205  -1.6374   1.5613   -4.0558
 XPE  H211  H  HCH2  0   0.204   1.3401   1.7948   -3.3816
 XPE  H212  H  HCH2  0   0.207   0.4873   2.6993   -4.6344
 XPE  H231  H  HCH2  0   0.207   2.7309   0.7957   -5.0938
 XPE  H232  H  HCH2  0   0.205   1.8488   1.6863   -6.3360
 XPE  H241  H  HCH2  0   0.205   1.9579  -1.3593   -6.0443
 XPE  H242  H  HCH2  0   0.207   2.9511  -0.3917   -7.1349
 XPE  H261  H  HCH2  0   0.207   0.9722  -2.4824   -7.9196
 XPE  H262  H  HCH2  0   0.204   1.9506  -1.5207   -9.0281
 XPE  H271  H  HCH2  0   0.204  -1.1066  -1.5081   -8.8635
 XPE  H272  H  HCH2  0   0.206  -0.1367  -2.4283  -10.0143
 XPE  H291  H  HCH2  0   0.204  -2.0937  -0.2848  -10.6974
 XPE  H292  H  HCH2  0   0.202  -1.1097  -1.2059  -11.8362
 XPE  H301  H  HCH2  0   0.201  -0.9785   1.8125  -11.3886
 XPE  H302  H  HCH2  0   0.201  -1.8772   0.9948  -12.6650
 XPE  H31   H  HOH1  0   0.455   0.2718   1.6545  -13.3266

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
 XPE  O1   C2    single  1.409  0.020  1.409
 XPE  O1   HO1   single  0.850  0.020  0.980
 XPE  C2   C3    single  1.507  0.020  1.507
 XPE  C2   H21   single  0.970  0.020  1.090
 XPE  C2   H22   single  0.970  0.020  1.090
 XPE  C3   O4    single  1.405  0.020  1.405
 XPE  C3   H31A  single  0.970  0.020  1.090
 XPE  C3   H32   single  0.970  0.020  1.090
 XPE  O4   C5    single  1.404  0.020  1.404
 XPE  C5   C6    single  1.507  0.020  1.507
 XPE  C5   H51   single  0.970  0.020  1.090
 XPE  C5   H52   single  0.970  0.020  1.090
 XPE  C6   O7    single  1.405  0.020  1.405
 XPE  C6   H61   single  0.970  0.020  1.090
 XPE  C6   H62   single  0.970  0.020  1.090
 XPE  O7   C8    single  1.405  0.020  1.405
 XPE  C8   C9    single  1.506  0.020  1.506
 XPE  C8   H81   single  0.970  0.020  1.090
 XPE  C8   H82   single  0.970  0.020  1.090
 XPE  C9   O10   single  1.405  0.020  1.405
 XPE  C9   H91   single  0.970  0.020  1.090
 XPE  C9   H92   single  0.970  0.020  1.090
 XPE  O10  C11   single  1.405  0.020  1.405
 XPE  C11  C12   single  1.507  0.020  1.507
 XPE  C11  H111  single  0.970  0.020  1.090
 XPE  C11  H112  single  0.970  0.020  1.090
 XPE  C12  O13   single  1.405  0.020  1.405
 XPE  C12  H121  single  0.970  0.020  1.090
 XPE  C12  H122  single  0.970  0.020  1.090
 XPE  O13  C14   single  1.405  0.020  1.405
 XPE  C14  C15   single  1.507  0.020  1.507
 XPE  C14  H141  single  0.970  0.020  1.090
 XPE  C14  H142  single  0.970  0.020  1.090
 XPE  C15  O16   single  1.405  0.020  1.405
 XPE  C15  H151  single  0.970  0.020  1.090
 XPE  C15  H152  single  0.970  0.020  1.090
 XPE  O16  C17   single  1.405  0.020  1.405
 XPE  C17  C18   single  1.507  0.020  1.507
 XPE  C17  H171  single  0.970  0.020  1.090
 XPE  C17  H172  single  0.970  0.020  1.090
 XPE  C18  O19   single  1.405  0.020  1.405
 XPE  C18  H181  single  0.970  0.020  1.090
 XPE  C18  H182  single  0.970  0.020  1.090
 XPE  O19  C20   single  1.405  0.020  1.405
 XPE  C20  C21   single  1.507  0.020  1.507
 XPE  C20  H201  single  0.970  0.020  1.090
 XPE  C20  H202  single  0.970  0.020  1.090
 XPE  C21  O22   single  1.405  0.020  1.405
 XPE  C21  H211  single  0.970  0.020  1.090
 XPE  C21  H212  single  0.970  0.020  1.090
 XPE  O22  C23   single  1.405  0.020  1.405
 XPE  C23  C24   single  1.506  0.020  1.506
 XPE  C23  H231  single  0.970  0.020  1.090
 XPE  C23  H232  single  0.970  0.020  1.090
 XPE  C24  O25   single  1.405  0.020  1.405
 XPE  C24  H241  single  0.970  0.020  1.090
 XPE  C24  H242  single  0.970  0.020  1.090
 XPE  O25  C26   single  1.405  0.020  1.405
 XPE  C26  C27   single  1.506  0.020  1.506
 XPE  C26  H261  single  0.970  0.020  1.090
 XPE  C26  H262  single  0.970  0.020  1.090
 XPE  C27  O28   single  1.404  0.020  1.404
 XPE  C27  H271  single  0.970  0.020  1.090
 XPE  C27  H272  single  0.970  0.020  1.090
 XPE  O28  C29   single  1.405  0.020  1.405
 XPE  C29  C30   single  1.507  0.020  1.507
 XPE  C29  H291  single  0.970  0.020  1.090
 XPE  C29  H292  single  0.970  0.020  1.090
 XPE  C30  O31   single  1.409  0.020  1.409
 XPE  C30  H301  single  0.970  0.020  1.090
 XPE  C30  H302  single  0.970  0.020  1.090
 XPE  O31  H31   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
 XPE  HO1   O1   C2    108.01  3.000
 XPE  H22   C2   H21   106.84  3.000
 XPE  H22   C2   C3    109.28  3.000
 XPE  H21   C2   C3    107.28  3.000
 XPE  H22   C2   O1    111.81  3.000
 XPE  H21   C2   O1    111.92  3.000
 XPE  C3    C2   O1    109.56  3.000
 XPE  H32   C3   H31A  106.76  3.000
 XPE  H32   C3   O4    111.01  3.000
 XPE  H31A  C3   O4    111.00  3.000
 XPE  H32   C3   C2    108.15  3.000
 XPE  H31A  C3   C2    109.87  3.000
 XPE  O4    C3   C2    109.96  3.000
 XPE  C5    O4   C3    112.80  3.000
 XPE  H52   C5   H51   106.68  3.000
 XPE  H52   C5   C6    109.97  3.000
 XPE  H51   C5   C6    107.91  3.000
 XPE  H52   C5   O4    111.03  3.000
 XPE  H51   C5   O4    111.30  3.000
 XPE  C6    C5   O4    109.85  3.000
 XPE  H62   C6   H61   106.77  3.000
 XPE  H62   C6   O7    111.30  3.000
 XPE  H61   C6   O7    110.88  3.000
 XPE  H62   C6   C5    107.95  3.000
 XPE  H61   C6   C5    110.02  3.000
 XPE  O7    C6   C5    109.85  3.000
 XPE  C8    O7   C6    112.70  3.000
 XPE  H82   C8   H81   106.74  3.000
 XPE  H82   C8   C9    110.19  3.000
 XPE  H81   C8   C9    107.81  3.000
 XPE  H82   C8   O7    111.11  3.000
 XPE  H81   C8   O7    111.08  3.000
 XPE  C9    C8   O7    109.82  3.000
 XPE  H92   C9   H91   106.72  3.000
 XPE  H92   C9   O10   111.02  3.000
 XPE  H91   C9   O10   110.94  3.000
 XPE  H92   C9   C8    108.17  3.000
 XPE  H91   C9   C8    109.76  3.000
 XPE  O10   C9   C8    110.13  3.000
 XPE  C11   O10  C9    112.37  3.000
 XPE  H112  C11  H111  106.78  3.000
 XPE  H112  C11  C12   109.89  3.000
 XPE  H111  C11  C12   107.97  3.000
 XPE  H112  C11  O10   110.95  3.000
 XPE  H111  C11  O10   111.04  3.000
 XPE  C12   C11  O10   110.11  3.000
 XPE  H122  C12  H121  106.75  3.000
 XPE  H122  C12  O13   111.02  3.000
 XPE  H121  C12  O13   111.06  3.000
 XPE  H122  C12  C11   107.86  3.000
 XPE  H121  C12  C11   110.06  3.000
 XPE  O13   C12  C11   109.99  3.000
 XPE  C14   O13  C12   112.57  3.000
 XPE  H142  C14  H141  106.75  3.000
 XPE  H142  C14  C15   109.93  3.000
 XPE  H141  C14  C15   108.06  3.000
 XPE  H142  C14  O13   110.84  3.000
 XPE  H141  C14  O13   111.29  3.000
 XPE  C15   C14  O13   109.88  3.000
 XPE  H152  C15  H151  106.74  3.000
 XPE  H152  C15  O16   111.22  3.000
 XPE  H151  C15  O16   110.83  3.000
 XPE  H152  C15  C14   107.94  3.000
 XPE  H151  C15  C14   110.19  3.000
 XPE  O16   C15  C14   109.84  3.000
 XPE  C17   O16  C15   112.57  3.000
 XPE  H172  C17  H171  106.76  3.000
 XPE  H172  C17  C18   110.22  3.000
 XPE  H171  C17  C18   107.73  3.000
 XPE  H172  C17  O16   110.93  3.000
 XPE  H171  C17  O16   111.16  3.000
 XPE  C18   C17  O16   109.95  3.000
 XPE  H182  C18  H181  106.79  3.000
 XPE  H182  C18  O19   111.19  3.000
 XPE  H181  C18  O19   110.87  3.000
 XPE  H182  C18  C17   107.95  3.000
 XPE  H181  C18  C17   109.85  3.000
 XPE  O19   C18  C17   110.09  3.000
 XPE  C20   O19  C18   112.47  3.000
 XPE  H202  C20  H201  106.81  3.000
 XPE  H202  C20  C21   110.15  3.000
 XPE  H201  C20  C21   107.81  3.000
 XPE  H202  C20  O19   110.90  3.000
 XPE  H201  C20  O19   111.13  3.000
 XPE  C21   C20  O19   109.96  3.000
 XPE  H212  C21  H211  106.77  3.000
 XPE  H212  C21  O22   111.11  3.000
 XPE  H211  C21  O22   110.98  3.000
 XPE  H212  C21  C20   107.98  3.000
 XPE  H211  C21  C20   109.89  3.000
 XPE  O22   C21  C20   110.01  3.000
 XPE  C23   O22  C21   112.54  3.000
 XPE  H232  C23  H231  106.75  3.000
 XPE  H232  C23  C24   110.08  3.000
 XPE  H231  C23  C24   107.96  3.000
 XPE  H232  C23  O22   110.93  3.000
 XPE  H231  C23  O22   111.20  3.000
 XPE  C24   C23  O22   109.84  3.000
 XPE  H242  C24  H241  106.69  3.000
 XPE  H242  C24  O25   111.12  3.000
 XPE  H241  C24  O25   110.95  3.000
 XPE  H242  C24  C23   108.12  3.000
 XPE  H241  C24  C23   109.91  3.000
 XPE  O25   C24  C23   109.96  3.000
 XPE  C26   O25  C24   112.50  3.000
 XPE  H262  C26  H261  106.65  3.000
 XPE  H262  C26  C27   109.97  3.000
 XPE  H261  C26  C27   108.07  3.000
 XPE  H262  C26  O25   111.01  3.000
 XPE  H261  C26  O25   111.07  3.000
 XPE  C27   C26  O25   109.98  3.000
 XPE  H272  C27  H271  106.66  3.000
 XPE  H272  C27  O28   111.12  3.000
 XPE  H271  C27  O28   111.02  3.000
 XPE  H272  C27  C26   107.98  3.000
 XPE  H271  C27  C26   110.00  3.000
 XPE  O28   C27  C26   109.96  3.000
 XPE  C29   O28  C27   112.50  3.000
 XPE  H292  C29  H291  106.71  3.000
 XPE  H292  C29  C30   109.94  3.000
 XPE  H291  C29  C30   108.19  3.000
 XPE  H292  C29  O28   110.81  3.000
 XPE  H291  C29  O28   111.02  3.000
 XPE  C30   C29  O28   110.08  3.000
 XPE  H302  C30  H301  106.79  3.000
 XPE  H302  C30  O31   111.95  3.000
 XPE  H301  C30  O31   111.81  3.000
 XPE  H302  C30  C29   107.24  3.000
 XPE  H301  C30  C29   109.35  3.000
 XPE  O31   C30  C29   109.54  3.000
 XPE  H31   O31  C30   108.05  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
 XPE  Var_01  O4   C3   C2   O1     65.25  30.0  3
 XPE  Var_02  C6   C5   O4   C3   -179.65  30.0  3
 XPE  Var_03  O7   C6   C5   O4     64.23  30.0  3
 XPE  Var_04  C9   C8   O7   C6    174.70  30.0  3
 XPE  Var_05  O10  C9   C8   O7     65.25  30.0  3
 XPE  Var_06  C12  C11  O10  C9   -179.32  30.0  3
 XPE  Var_07  O13  C12  C11  O10    65.87  30.0  3
 XPE  Var_08  C15  C14  O13  C12  -179.04  30.0  3
 XPE  Var_09  O16  C15  C14  O13    63.79  30.0  3
 XPE  Var_10  C18  C17  O16  C15   174.48  30.0  3
 XPE  Var_11  O19  C18  C17  O16    63.61  30.0  3
 XPE  Var_12  C21  C20  O19  C18   176.74  30.0  3
 XPE  Var_13  O22  C21  C20  O19    64.57  30.0  3
 XPE  Var_14  C24  C23  O22  C21   178.72  30.0  3
 XPE  Var_15  O25  C24  C23  O22    65.09  30.0  3
 XPE  Var_16  C27  C26  O25  C24   178.09  30.0  3
 XPE  Var_17  O28  C27  C26  O25    65.27  30.0  3
 XPE  Var_18  C30  C29  O28  C27   179.19  30.0  3
 XPE  Var_19  O31  C30  C29  O28    65.47  30.0  3

