# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 04:59:18 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 3-decanoyloxypropyl decanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCC
#
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
 KR0  KR0  '3-decanoyloxypropyl decanoate'  ligand  71  27  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KR0
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
 KR0  C1    C  CH2   0  -0.154   -1.2295  -1.3367  -0.1792
 KR0  O1    O  O2    0  -0.460   -2.3746  -0.4831  -0.1620
 KR0  C2    C  CH2   0  -0.502    0.0067  -0.4599  -0.1812
 KR0  C3    C  CH2   0  -0.147    1.2428  -1.3364  -0.1948
 KR0  C4    C  CH2   0  -0.405    7.1970   0.3416  -0.0627
 KR0  O4    O  O2    0  -0.460    2.3885  -0.4849  -0.1727
 KR0  C5    C  C     0   0.609    3.5841  -1.0698  -0.1685
 KR0  C6    C  CH2   0  -0.403    8.5781  -0.2968   0.0071
 KR0  C7    C  C     0   0.610   -3.5701  -1.0635  -0.1058
 KR0  C8    C  CH2   0  -0.403    9.7170   0.7138   0.0213
 KR0  O8    O  O     0  -0.445    3.7312  -2.2652  -0.1846
 KR0  C9    C  CH2   0  -0.403   11.0912   0.0603   0.0951
 KR0  O9    O  O     0  -0.445   -3.7220  -2.2581  -0.0751
 KR0  C10   C  CH2   0  -0.566    4.6997  -0.0599  -0.1437
 KR0  C11   C  CH2   0  -0.407    6.0798  -0.6932  -0.0792
 KR0  C12   C  CH2   0  -0.565   -4.6819  -0.0488  -0.0867
 KR0  C13   C  CH2   0  -0.408   -6.0645  -0.6778  -0.0330
 KR0  C14   C  CH2   0  -0.398   12.2391   1.0611   0.1088
 KR0  C15   C  CH2   0  -0.411   13.6109   0.4016   0.1814
 KR0  C16   C  CH3   0  -0.643   14.7520   1.4083   0.1953
 KR0  C17   C  CH2   0  -0.407   -7.1802   0.3587  -0.0194
 KR0  C18   C  CH2   0  -0.403   -8.5626  -0.2784   0.0419
 KR0  C19   C  CH2   0  -0.403   -9.7011   0.7328   0.0557
 KR0  C20   C  CH2   0  -0.403  -11.0756   0.0790   0.1201
 KR0  C21   C  CH2   0  -0.398  -12.2236   1.0796   0.1344
 KR0  C22   C  CH2   0  -0.411  -13.5957   0.4193   0.1931
 KR0  C23   C  CH3   0  -0.643  -14.7373   1.4256   0.2071
 KR0  H1    H  HCH2  0   0.227   -1.2370  -1.9898   0.6972
 KR0  H1A   H  HCH2  0   0.227   -1.2540  -1.9743  -1.0672
 KR0  H2    H  HCH2  0   0.249    0.0021   0.1905  -1.0588
 KR0  H2A   H  HCH2  0   0.248    0.0118   0.1741   0.7084
 KR0  H3    H  HCH2  0   0.221    1.2547  -1.9996   0.6742
 KR0  H3A   H  HCH2  0   0.221    1.2616  -1.9649  -1.0891
 KR0  H4    H  HCH2  0   0.205    7.0640   1.0150   0.7909
 KR0  H4A   H  HCH2  0   0.205    7.1300   0.9706  -0.9571
 KR0  H6    H  HCH2  0   0.204    8.6407  -0.9251   0.9025
 KR0  H6A   H  HCH2  0   0.204    8.7060  -0.9742  -0.8442
 KR0  H8    H  HCH2  0   0.202    9.6591   1.3405  -0.8755
 KR0  H8A   H  HCH2  0   0.202    9.5913   1.3927   0.8719
 KR0  H9    H  HCH2  0   0.202   11.1466  -0.5667   0.9920
 KR0  H9A   H  HCH2  0   0.202   11.2141  -0.6202  -0.7546
 KR0  H10   H  HCH2  0   0.261    4.6058   0.5730  -1.0322
 KR0  H10A  H  HCH2  0   0.259    4.5406   0.6099   0.7069
 KR0  H11   H  HCH2  0   0.221    6.2175  -1.3605  -0.9335
 KR0  H11A  H  HCH2  0   0.221    6.1544  -1.3200   0.8131
 KR0  H12   H  HCH2  0   0.262   -4.5256   0.6157   0.7686
 KR0  H12A  H  HCH2  0   0.256   -4.5790   0.5904  -0.9694
 KR0  H13   H  HCH2  0   0.220   -6.1989  -1.3438  -0.8891
 KR0  H13A  H  HCH2  0   0.222   -6.1458  -1.3086   0.8558
 KR0  H14   H  HCH2  0   0.201   12.1853   1.6892  -0.7874
 KR0  H14A  H  HCH2  0   0.201   12.1187   1.7417   0.9590
 KR0  H15   H  HCH2  0   0.206   13.6636  -0.2264   1.0762
 KR0  H15A  H  HCH2  0   0.205   13.7302  -0.2775  -0.6686
 KR0  H16   H  HCH3  0   0.210   14.7413   2.0285  -0.7025
 KR0  H16A  H  HCH3  0   0.210   14.6781   2.0755   1.0555
 KR0  H16B  H  HCH3  0   0.220   15.7234   0.9157   0.2431
 KR0  H17   H  HCH2  0   0.206   -7.0504   1.0303   0.8361
 KR0  H17A  H  HCH2  0   0.204   -7.1086   0.9910  -0.9113
 KR0  H18   H  HCH2  0   0.204   -8.6875  -0.9528  -0.8123
 KR0  H18A  H  HCH2  0   0.204   -8.6297  -0.9113   0.9336
 KR0  H19   H  HCH2  0   0.203   -9.5789   1.4084   0.9093
 KR0  H19A  H  HCH2  0   0.202   -9.6391   1.3642  -0.8376
 KR0  H20   H  HCH2  0   0.202  -11.1951  -0.5975  -0.7334
 KR0  H20A  H  HCH2  0   0.202  -11.1351  -0.5535   1.0128
 KR0  H21   H  HCH2  0   0.201  -12.1087   1.7536   0.9906
 KR0  H21A  H  HCH2  0   0.201  -12.1643   1.7151  -0.7564
 KR0  H22   H  HCH2  0   0.205  -13.7092  -0.2538  -0.6623
 KR0  H22A  H  HCH2  0   0.206  -13.6542  -0.2152   1.0829
 KR0  H23   H  HCH3  0   0.210  -14.6693   2.0865   1.0725
 KR0  H23A  H  HCH3  0   0.210  -14.7208   2.0523  -0.6861
 KR0  H23B  H  HCH3  0   0.220  -15.7087   0.9320   0.2448

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
 KR0  C1   O1    single  1.428  0.020  1.428
 KR0  C1   C2    single  1.516  0.020  1.516
 KR0  O1   C7    single  1.330  0.020  1.330
 KR0  C2   C3    single  1.515  0.020  1.515
 KR0  C3   O4    single  1.428  0.020  1.428
 KR0  C4   C6    single  1.523  0.020  1.523
 KR0  C4   C11   single  1.523  0.020  1.523
 KR0  O4   C5    single  1.331  0.020  1.331
 KR0  C5   O8    double  1.205  0.020  1.205
 KR0  C5   C10   single  1.505  0.020  1.505
 KR0  C6   C8    single  1.523  0.020  1.523
 KR0  C7   O9    double  1.205  0.020  1.205
 KR0  C7   C12   single  1.505  0.020  1.505
 KR0  C8   C9    single  1.523  0.020  1.523
 KR0  C9   C14   single  1.523  0.020  1.523
 KR0  C10  C11   single  1.520  0.020  1.520
 KR0  C12  C13   single  1.520  0.020  1.520
 KR0  C13  C17   single  1.523  0.020  1.523
 KR0  C14  C15   single  1.524  0.020  1.524
 KR0  C15  C16   single  1.522  0.020  1.522
 KR0  C17  C18   single  1.523  0.020  1.523
 KR0  C18  C19   single  1.523  0.020  1.523
 KR0  C19  C20   single  1.524  0.020  1.524
 KR0  C20  C21   single  1.523  0.020  1.523
 KR0  C21  C22   single  1.524  0.020  1.524
 KR0  C22  C23   single  1.522  0.020  1.522
 KR0  C1   H1    single  0.970  0.020  1.090
 KR0  C1   H1A   single  0.970  0.020  1.090
 KR0  C2   H2    single  0.970  0.020  1.090
 KR0  C2   H2A   single  0.970  0.020  1.090
 KR0  C3   H3    single  0.970  0.020  1.090
 KR0  C3   H3A   single  0.970  0.020  1.090
 KR0  C4   H4    single  0.970  0.020  1.090
 KR0  C4   H4A   single  0.970  0.020  1.090
 KR0  C6   H6    single  0.970  0.020  1.090
 KR0  C6   H6A   single  0.970  0.020  1.090
 KR0  C8   H8    single  0.970  0.020  1.090
 KR0  C8   H8A   single  0.970  0.020  1.090
 KR0  C9   H9    single  0.970  0.020  1.090
 KR0  C9   H9A   single  0.970  0.020  1.090
 KR0  C10  H10   single  0.970  0.020  1.090
 KR0  C10  H10A  single  0.970  0.020  1.090
 KR0  C11  H11   single  0.970  0.020  1.090
 KR0  C11  H11A  single  0.970  0.020  1.090
 KR0  C12  H12   single  0.970  0.020  1.090
 KR0  C12  H12A  single  0.970  0.020  1.090
 KR0  C13  H13   single  0.970  0.020  1.090
 KR0  C13  H13A  single  0.970  0.020  1.090
 KR0  C14  H14   single  0.970  0.020  1.090
 KR0  C14  H14A  single  0.970  0.020  1.090
 KR0  C15  H15   single  0.970  0.020  1.090
 KR0  C15  H15A  single  0.970  0.020  1.090
 KR0  C16  H16   single  0.970  0.020  1.090
 KR0  C16  H16A  single  0.970  0.020  1.090
 KR0  C16  H16B  single  0.970  0.020  1.090
 KR0  C17  H17   single  0.970  0.020  1.090
 KR0  C17  H17A  single  0.970  0.020  1.090
 KR0  C18  H18   single  0.970  0.020  1.090
 KR0  C18  H18A  single  0.970  0.020  1.090
 KR0  C19  H19   single  0.970  0.020  1.090
 KR0  C19  H19A  single  0.970  0.020  1.090
 KR0  C20  H20   single  0.970  0.020  1.090
 KR0  C20  H20A  single  0.970  0.020  1.090
 KR0  C21  H21   single  0.970  0.020  1.090
 KR0  C21  H21A  single  0.970  0.020  1.090
 KR0  C22  H22   single  0.970  0.020  1.090
 KR0  C22  H22A  single  0.970  0.020  1.090
 KR0  C23  H23   single  0.970  0.020  1.090
 KR0  C23  H23A  single  0.970  0.020  1.090
 KR0  C23  H23B  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
 KR0  H1A   C1   H1    107.61  3.000
 KR0  H1A   C1   C2    110.77  3.000
 KR0  H1    C1   C2    110.63  3.000
 KR0  H1A   C1   O1    109.90  3.000
 KR0  H1    C1   O1    109.99  3.000
 KR0  C2    C1   O1    107.95  3.000
 KR0  C7    O1   C1    117.40  3.000
 KR0  H2A   C2   H2    107.98  3.000
 KR0  H2A   C2   C3    109.82  3.000
 KR0  H2    C2   C3    109.91  3.000
 KR0  H2A   C2   C1    109.79  3.000
 KR0  H2    C2   C1    110.01  3.000
 KR0  C3    C2   C1    109.31  3.000
 KR0  H3A   C3   H3    107.53  3.000
 KR0  H3A   C3   O4    109.98  3.000
 KR0  H3    C3   O4    109.92  3.000
 KR0  H3A   C3   C2    110.72  3.000
 KR0  H3    C3   C2    110.65  3.000
 KR0  O4    C3   C2    108.03  3.000
 KR0  H4A   C4   H4    106.01  3.000
 KR0  H4A   C4   C11   109.67  3.000
 KR0  H4    C4   C11   109.70  3.000
 KR0  H4A   C4   C6    109.49  3.000
 KR0  H4    C4   C6    109.39  3.000
 KR0  C11   C4   C6    112.39  3.000
 KR0  C5    O4   C3    117.32  3.000
 KR0  C10   C5   O8    125.14  3.000
 KR0  C10   C5   O4    111.78  3.000
 KR0  O8    C5   O4    123.07  3.000
 KR0  H6A   C6   H6    105.89  3.000
 KR0  H6A   C6   C8    109.29  3.000
 KR0  H6    C6   C8    109.28  3.000
 KR0  H6A   C6   C4    109.23  3.000
 KR0  H6    C6   C4    109.25  3.000
 KR0  C8    C6   C4    113.61  3.000
 KR0  C12   C7   O9    125.10  3.000
 KR0  C12   C7   O1    111.73  3.000
 KR0  O9    C7   O1    123.17  3.000
 KR0  H8A   C8   H8    105.96  3.000
 KR0  H8A   C8   C9    109.37  3.000
 KR0  H8    C8   C9    109.43  3.000
 KR0  H8A   C8   C6    109.43  3.000
 KR0  H8    C8   C6    109.42  3.000
 KR0  C9    C8   C6    112.98  3.000
 KR0  H9A   C9   H9    105.88  3.000
 KR0  H9A   C9   C14   109.31  3.000
 KR0  H9    C9   C14   109.31  3.000
 KR0  H9A   C9   C8    109.27  3.000
 KR0  H9    C9   C8    109.31  3.000
 KR0  C14   C9   C8    113.48  3.000
 KR0  H10A  C10  H10   105.34  3.000
 KR0  H10A  C10  C11   110.74  3.000
 KR0  H10   C10  C11   110.68  3.000
 KR0  H10A  C10  C5    108.41  3.000
 KR0  H10   C10  C5    108.11  3.000
 KR0  C11   C10  C5    113.21  3.000
 KR0  H11A  C11  H11   106.23  3.000
 KR0  H11A  C11  C10   109.61  3.000
 KR0  H11   C11  C10   109.61  3.000
 KR0  H11A  C11  C4    109.32  3.000
 KR0  H11   C11  C4    109.33  3.000
 KR0  C10   C11  C4    112.55  3.000
 KR0  H12A  C12  H12   105.20  3.000
 KR0  H12A  C12  C13   110.84  3.000
 KR0  H12   C12  C13   110.70  3.000
 KR0  H12A  C12  C7    108.30  3.000
 KR0  H12   C12  C7    108.29  3.000
 KR0  C13   C12  C7    113.16  3.000
 KR0  H13A  C13  H13   106.03  3.000
 KR0  H13A  C13  C17   109.34  3.000
 KR0  H13   C13  C17   109.37  3.000
 KR0  H13A  C13  C12   109.59  3.000
 KR0  H13   C13  C12   109.65  3.000
 KR0  C17   C13  C12   112.65  3.000
 KR0  H14A  C14  H14   105.85  3.000
 KR0  H14A  C14  C15   109.32  3.000
 KR0  H14   C14  C15   109.34  3.000
 KR0  H14A  C14  C9    109.41  3.000
 KR0  H14   C14  C9    109.41  3.000
 KR0  C15   C14  C9    113.24  3.000
 KR0  H15A  C15  H15   105.88  3.000
 KR0  H15A  C15  C16   109.63  3.000
 KR0  H15   C15  C16   109.63  3.000
 KR0  H15A  C15  C14   109.25  3.000
 KR0  H15   C15  C14   109.30  3.000
 KR0  C16   C15  C14   112.90  3.000
 KR0  H16B  C16  H16A  107.59  3.000
 KR0  H16B  C16  H16   107.55  3.000
 KR0  H16A  C16  H16   107.48  3.000
 KR0  H16B  C16  C15   111.69  3.000
 KR0  H16A  C16  C15   111.16  3.000
 KR0  H16   C16  C15   111.17  3.000
 KR0  H17A  C17  H17   105.91  3.000
 KR0  H17A  C17  C18   109.48  3.000
 KR0  H17   C17  C18   109.42  3.000
 KR0  H17A  C17  C13   109.74  3.000
 KR0  H17   C17  C13   109.72  3.000
 KR0  C18   C17  C13   112.37  3.000
 KR0  H18A  C18  H18   105.78  3.000
 KR0  H18A  C18  C19   109.30  3.000
 KR0  H18   C18  C19   109.31  3.000
 KR0  H18A  C18  C17   109.27  3.000
 KR0  H18   C18  C17   109.24  3.000
 KR0  C19   C18  C17   113.65  3.000
 KR0  H19A  C19  H19   105.88  3.000
 KR0  H19A  C19  C20   109.44  3.000
 KR0  H19   C19  C20   109.41  3.000
 KR0  H19A  C19  C18   109.45  3.000
 KR0  H19   C19  C18   109.46  3.000
 KR0  C20   C19  C18   112.95  3.000
 KR0  H20A  C20  H20   105.80  3.000
 KR0  H20A  C20  C21   109.31  3.000
 KR0  H20   C20  C21   109.32  3.000
 KR0  H20A  C20  C19   109.34  3.000
 KR0  H20   C20  C19   109.30  3.000
 KR0  C21   C20  C19   113.48  3.000
 KR0  H21A  C21  H21   105.83  3.000
 KR0  H21A  C21  C22   109.35  3.000
 KR0  H21   C21  C22   109.32  3.000
 KR0  H21A  C21  C20   109.42  3.000
 KR0  H21   C21  C20   109.42  3.000
 KR0  C22   C21  C20   113.23  3.000
 KR0  H22A  C22  H22   105.86  3.000
 KR0  H22A  C22  C23   109.62  3.000
 KR0  H22   C22  C23   109.64  3.000
 KR0  H22A  C22  C21   109.31  3.000
 KR0  H22   C22  C21   109.26  3.000
 KR0  C23   C22  C21   112.91  3.000
 KR0  H23B  C23  H23A  107.56  3.000
 KR0  H23B  C23  H23   107.60  3.000
 KR0  H23A  C23  H23   107.48  3.000
 KR0  H23B  C23  C22   111.68  3.000
 KR0  H23A  C23  C22   111.15  3.000
 KR0  H23   C23  C22   111.16  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
 KR0  Var_01  O9   C7   O1   C1     -0.31  30.0  3
 KR0  Var_02  O4   C3   C2   C1   -179.00  30.0  3
 KR0  Var_03  C3   C2   C1   O1    179.81  30.0  3
 KR0  Var_04  C13  C12  C7   O1    179.58  30.0  3
 KR0  Var_05  O8   C5   O4   C3      0.13  30.0  3
 KR0  Var_06  C9   C8   C6   C4    179.84  30.0  3
 KR0  Var_07  C5   C10  C11  C4    179.68  30.0  1
 KR0  Var_08  C11  C10  C5   O4    177.58  30.0  3
 KR0  Var_09  C10  C11  C4   C6    179.79  30.0  3
 KR0  Var_10  C14  C9   C8   C6    179.95  30.0  3
 KR0  Var_11  C17  C13  C12  C7   -179.79  30.0  3
 KR0  Var_12  C11  C4   C6   C8    179.85  30.0  1
 KR0  Var_13  C15  C14  C9   C8   -179.94  30.0  3
 KR0  Var_14  C16  C15  C14  C9   -179.97  30.0  3
 KR0  Var_15  C18  C17  C13  C12  -179.70  30.0  3
 KR0  Var_16  C19  C18  C17  C13  -179.95  30.0  3
 KR0  Var_17  C20  C19  C18  C17  -179.88  30.0  3
 KR0  Var_18  C21  C20  C19  C18  -180.00  30.0  3
 KR0  Var_19  C22  C21  C20  C19   179.76  30.0  3
 KR0  Var_20  C23  C22  C21  C20  -180.00  30.0  3
 KR0  Var_21  H16  C16  C15  C14   -59.62  30.0  3
 KR0  Var_22  H23  C23  C22  C21   -60.07  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 KR0  plan-1  O4   0.020
 KR0  plan-1  C5   0.020
 KR0  plan-1  O8   0.020
 KR0  plan-1  C10  0.020
 KR0  plan-2  O1   0.020
 KR0  plan-2  C7   0.020
 KR0  plan-2  O9   0.020
 KR0  plan-2  C12  0.020

