# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 11:15:13 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 3,6,9,12,15,18-hexaoxahexacosan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCOCCOCCOCCOCCOCCOCCO
#
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
 32M  32M  3,6,9,12,15,18-hexaoxahexacosan-1-ol  ligand  69  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_32M
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
 32M  CAA  C  CH3   0  -0.663   11.9980  -3.7009  -0.3021
 32M  CAC  C  CH2   0  -0.419   11.0367  -2.9048   0.5699
 32M  CAE  C  CH2   0  -0.406   10.0353  -2.0904  -0.2402
 32M  CAF  C  CH2   0  -0.411    9.0686  -1.2913   0.6252
 32M  CAG  C  CH2   0  -0.411    8.0525  -0.4949  -0.1837
 32M  CAH  C  CH2   0  -0.423    7.0829   0.2951   0.6865
 32M  CAI  C  CH2   0  -0.462    6.0439   1.0611  -0.1234
 32M  CAK  C  CH2   0  -0.120    5.0937   1.8379   0.7659
 32M  OAW  O  O2    0  -0.490    4.1142   2.4650  -0.0267
 32M  CAM  C  CH2   0  -0.168    3.1681   3.1787   0.7264
 32M  CAO  C  CH2   0  -0.170    2.0857   3.7013  -0.1833
 32M  OAY  O  O2    0  -0.484    1.3883   2.6213  -0.7496
 32M  CAQ  C  CH2   0  -0.170    0.2893   3.0237  -1.5255
 32M  CAS  C  CH2   0  -0.168   -0.3751   1.8110  -2.1251
 32M  OBA  O  O2    0  -0.485   -0.8994   1.0042  -1.1016
 32M  CAU  C  CH2   0  -0.169   -1.4819  -0.1792  -1.5842
 32M  CAT  C  CH2   0  -0.168   -1.9780  -1.0105  -0.4293
 32M  OAZ  O  O2    0  -0.486   -3.0444  -0.3562   0.2093
 32M  CAR  C  CH2   0  -0.168   -3.5484  -1.0828   1.3011
 32M  CAP  C  CH2   0  -0.170   -4.7012  -0.3398   1.9248
 32M  OAX  O  O2    0  -0.485   -5.7723  -0.2747   1.0186
 32M  CAN  C  CH2   0  -0.169   -6.9123   0.3347   1.5689
 32M  CAL  C  CH2   0  -0.169   -8.0083   0.3884   0.5363
 32M  OAV  O  O2    0  -0.485   -8.4122  -0.9138   0.2006
 32M  CAJ  C  CH2   0  -0.160   -9.4318  -0.9328  -0.7662
 32M  CAD  C  CH2   0  -0.185   -9.8132  -2.3554  -1.0863
 32M  OAB  O  OH1   0  -0.672  -10.3940  -2.9559   0.0486
 32M  H1   H  HCH3  0   0.215   11.4605  -4.3907  -0.9560
 32M  H2   H  HCH3  0   0.216   12.5910  -3.0412  -0.9380
 32M  H3   H  HCH3  0   0.226   12.6918  -4.2894   0.2992
 32M  H4   H  HCH2  0   0.210   10.4947  -3.5853   1.2344
 32M  H5   H  HCH2  0   0.210   11.6050  -2.2341   1.2220
 32M  H6   H  HCH2  0   0.206   10.5761  -1.4086  -0.9063
 32M  H7   H  HCH2  0   0.206    9.4671  -2.7636  -0.8921
 32M  H8   H  HCH2  0   0.207    8.5383  -1.9738   1.2989
 32M  H9   H  HCH2  0   0.207    9.6355  -0.6095   1.2689
 32M  H10  H  HCH2  0   0.209    8.5787   0.1912  -0.8564
 32M  H11  H  HCH2  0   0.208    7.4873  -1.1780  -0.8276
 32M  H12  H  HCH2  0   0.212    6.5737  -0.3908   1.3724
 32M  H13  H  HCH2  0   0.213    7.6468   0.9919   1.3162
 32M  H14  H  HCH2  0   0.221    6.5454   1.7475  -0.8130
 32M  H15  H  HCH2  0   0.220    5.4702   0.3586  -0.7361
 32M  H16  H  HCH2  0   0.191    4.6203   1.1567   1.4888
 32M  H17  H  HCH2  0   0.191    5.6524   2.5807   1.3551
 32M  H18  H  HCH2  0   0.202    2.7224   2.5417   1.5040
 32M  H19  H  HCH2  0   0.205    3.6291   4.0332   1.2416
 32M  H20  H  HCH2  0   0.207    1.4158   4.3376   0.4116
 32M  H21  H  HCH2  0   0.204    2.5232   4.3419  -0.9629
 32M  H22  H  HCH2  0   0.205   -0.4334   3.5910  -0.9208
 32M  H23  H  HCH2  0   0.206    0.6008   3.6828  -2.3481
 32M  H24  H  HCH2  0   0.207   -1.1661   2.1538  -2.8067
 32M  H25  H  HCH2  0   0.204    0.3504   1.2524  -2.7344
 32M  H26  H  HCH2  0   0.204   -2.3090   0.0392  -2.2753
 32M  H27  H  HCH2  0   0.207   -0.7508  -0.7795  -2.1438
 32M  H28  H  HCH2  0   0.207   -2.2921  -1.9878  -0.8219
 32M  H29  H  HCH2  0   0.204   -1.1530  -1.1993   0.2731
 32M  H30  H  HCH2  0   0.204   -3.8750  -2.0859   0.9906
 32M  H31  H  HCH2  0   0.207   -2.7777  -1.2238   2.0720
 32M  H32  H  HCH2  0   0.207   -4.9901  -0.8719   2.8420
 32M  H33  H  HCH2  0   0.205   -4.3797   0.6665   2.2300
 32M  H34  H  HCH2  0   0.205   -7.2577  -0.2110   2.4590
 32M  H35  H  HCH2  0   0.207   -6.6976   1.3634   1.8905
 32M  H36  H  HCH2  0   0.206   -8.8437   0.9681   0.9534
 32M  H37  H  HCH2  0   0.203   -7.6574   0.9350  -0.3516
 32M  H38  H  HCH2  0   0.201  -10.3154  -0.3777  -0.4177
 32M  H39  H  HCH2  0   0.203   -9.1020  -0.4500  -1.6968
 32M  H40  H  HCH2  0   0.202  -10.5093  -2.3221  -1.9338
 32M  H41  H  HCH2  0   0.200   -8.9241  -2.9019  -1.4279
 32M  H42  H  HOH1  0   0.455  -10.6519  -3.8514  -0.1866

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
 32M  OAB  CAD  single  1.409  0.020  1.409
 32M  OAV  CAL  single  1.404  0.020  1.404
 32M  OAV  CAJ  single  1.405  0.020  1.405
 32M  CAD  CAJ  single  1.507  0.020  1.507
 32M  CAL  CAN  single  1.507  0.020  1.507
 32M  CAN  OAX  single  1.405  0.020  1.405
 32M  OAX  CAP  single  1.405  0.020  1.405
 32M  CAP  CAR  single  1.507  0.020  1.507
 32M  CAR  OAZ  single  1.405  0.020  1.405
 32M  OAZ  CAT  single  1.405  0.020  1.405
 32M  CAT  CAU  single  1.507  0.020  1.507
 32M  CAU  OBA  single  1.404  0.020  1.404
 32M  OBA  CAS  single  1.405  0.020  1.405
 32M  CAS  CAQ  single  1.507  0.020  1.507
 32M  OAY  CAQ  single  1.404  0.020  1.404
 32M  OAY  CAO  single  1.405  0.020  1.405
 32M  CAO  CAM  single  1.507  0.020  1.507
 32M  CAM  OAW  single  1.404  0.020  1.404
 32M  CAK  OAW  single  1.407  0.020  1.407
 32M  CAK  CAI  single  1.516  0.020  1.516
 32M  CAI  CAH  single  1.524  0.020  1.524
 32M  CAH  CAG  single  1.524  0.020  1.524
 32M  CAG  CAF  single  1.524  0.020  1.524
 32M  CAF  CAE  single  1.524  0.020  1.524
 32M  CAE  CAC  single  1.524  0.020  1.524
 32M  CAC  CAA  single  1.523  0.020  1.523
 32M  CAA  H1   single  0.970  0.020  1.090
 32M  CAA  H2   single  0.970  0.020  1.090
 32M  CAA  H3   single  0.970  0.020  1.090
 32M  CAC  H4   single  0.970  0.020  1.090
 32M  CAC  H5   single  0.970  0.020  1.090
 32M  CAE  H6   single  0.970  0.020  1.090
 32M  CAE  H7   single  0.970  0.020  1.090
 32M  CAF  H8   single  0.970  0.020  1.090
 32M  CAF  H9   single  0.970  0.020  1.090
 32M  CAG  H10  single  0.970  0.020  1.090
 32M  CAG  H11  single  0.970  0.020  1.090
 32M  CAH  H12  single  0.970  0.020  1.090
 32M  CAH  H13  single  0.970  0.020  1.090
 32M  CAI  H14  single  0.970  0.020  1.090
 32M  CAI  H15  single  0.970  0.020  1.090
 32M  CAK  H16  single  0.970  0.020  1.090
 32M  CAK  H17  single  0.970  0.020  1.090
 32M  CAM  H18  single  0.970  0.020  1.090
 32M  CAM  H19  single  0.970  0.020  1.090
 32M  CAO  H20  single  0.970  0.020  1.090
 32M  CAO  H21  single  0.970  0.020  1.090
 32M  CAQ  H22  single  0.970  0.020  1.090
 32M  CAQ  H23  single  0.970  0.020  1.090
 32M  CAS  H24  single  0.970  0.020  1.090
 32M  CAS  H25  single  0.970  0.020  1.090
 32M  CAU  H26  single  0.970  0.020  1.090
 32M  CAU  H27  single  0.970  0.020  1.090
 32M  CAT  H28  single  0.970  0.020  1.090
 32M  CAT  H29  single  0.970  0.020  1.090
 32M  CAR  H30  single  0.970  0.020  1.090
 32M  CAR  H31  single  0.970  0.020  1.090
 32M  CAP  H32  single  0.970  0.020  1.090
 32M  CAP  H33  single  0.970  0.020  1.090
 32M  CAN  H34  single  0.970  0.020  1.090
 32M  CAN  H35  single  0.970  0.020  1.090
 32M  CAL  H36  single  0.970  0.020  1.090
 32M  CAL  H37  single  0.970  0.020  1.090
 32M  CAJ  H38  single  0.970  0.020  1.090
 32M  CAJ  H39  single  0.970  0.020  1.090
 32M  CAD  H40  single  0.970  0.020  1.090
 32M  CAD  H41  single  0.970  0.020  1.090
 32M  OAB  H42  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
 32M  H3   CAA  H2   107.56  3.000
 32M  H3   CAA  H1   107.61  3.000
 32M  H2   CAA  H1   107.48  3.000
 32M  H3   CAA  CAC  111.60  3.000
 32M  H2   CAA  CAC  111.14  3.000
 32M  H1   CAA  CAC  111.26  3.000
 32M  H5   CAC  H4   106.04  3.000
 32M  H5   CAC  CAE  109.29  3.000
 32M  H4   CAC  CAE  109.24  3.000
 32M  H5   CAC  CAA  109.50  3.000
 32M  H4   CAC  CAA  109.58  3.000
 32M  CAE  CAC  CAA  112.95  3.000
 32M  H7   CAE  H6   106.04  3.000
 32M  H7   CAE  CAF  109.34  3.000
 32M  H6   CAE  CAF  109.39  3.000
 32M  H7   CAE  CAC  109.19  3.000
 32M  H6   CAE  CAC  109.34  3.000
 32M  CAF  CAE  CAC  113.28  3.000
 32M  H9   CAF  H8   106.06  3.000
 32M  H9   CAF  CAG  109.38  3.000
 32M  H8   CAF  CAG  109.22  3.000
 32M  H9   CAF  CAE  109.37  3.000
 32M  H8   CAF  CAE  109.24  3.000
 32M  CAG  CAF  CAE  113.31  3.000
 32M  H11  CAG  H10  106.11  3.000
 32M  H11  CAG  CAH  109.31  3.000
 32M  H10  CAG  CAH  109.37  3.000
 32M  H11  CAG  CAF  109.27  3.000
 32M  H10  CAG  CAF  109.45  3.000
 32M  CAH  CAG  CAF  113.09  3.000
 32M  H13  CAH  H12  106.13  3.000
 32M  H13  CAH  CAI  109.68  3.000
 32M  H12  CAH  CAI  109.30  3.000
 32M  H13  CAH  CAG  109.30  3.000
 32M  H12  CAH  CAG  109.19  3.000
 32M  CAI  CAH  CAG  113.01  3.000
 32M  H15  CAI  H14  106.85  3.000
 32M  H15  CAI  CAK  109.20  3.000
 32M  H14  CAI  CAK  109.60  3.000
 32M  H15  CAI  CAH  109.41  3.000
 32M  H14  CAI  CAH  109.73  3.000
 32M  CAK  CAI  CAH  111.91  3.000
 32M  H17  CAK  H16  106.54  3.000
 32M  H17  CAK  OAW  110.74  3.000
 32M  H16  CAK  OAW  110.27  3.000
 32M  H17  CAK  CAI  109.99  3.000
 32M  H16  CAK  CAI  109.75  3.000
 32M  OAW  CAK  CAI  109.52  3.000
 32M  CAM  OAW  CAK  113.16  3.000
 32M  H19  CAM  H18  106.79  3.000
 32M  H19  CAM  CAO  108.33  3.000
 32M  H18  CAM  CAO  109.67  3.000
 32M  H19  CAM  OAW  111.34  3.000
 32M  H18  CAM  OAW  110.97  3.000
 32M  CAO  CAM  OAW  109.66  3.000
 32M  H21  CAO  H20  106.80  3.000
 32M  H21  CAO  OAY  111.07  3.000
 32M  H20  CAO  OAY  111.15  3.000
 32M  H21  CAO  CAM  110.13  3.000
 32M  H20  CAO  CAM  108.17  3.000
 32M  OAY  CAO  CAM  109.46  3.000
 32M  CAQ  OAY  CAO  113.02  3.000
 32M  H23  CAQ  H22  106.76  3.000
 32M  H23  CAQ  CAS  108.05  3.000
 32M  H22  CAQ  CAS  110.13  3.000
 32M  H23  CAQ  OAY  111.32  3.000
 32M  H22  CAQ  OAY  110.99  3.000
 32M  CAS  CAQ  OAY  109.53  3.000
 32M  H25  CAS  H24  106.83  3.000
 32M  H25  CAS  OBA  110.98  3.000
 32M  H24  CAS  OBA  111.25  3.000
 32M  H25  CAS  CAQ  109.77  3.000
 32M  H24  CAS  CAQ  108.24  3.000
 32M  OBA  CAS  CAQ  109.69  3.000
 32M  CAU  OBA  CAS  112.85  3.000
 32M  H27  CAU  H26  106.79  3.000
 32M  H27  CAU  CAT  107.93  3.000
 32M  H26  CAU  CAT  110.09  3.000
 32M  H27  CAU  OBA  111.06  3.000
 32M  H26  CAU  OBA  111.13  3.000
 32M  CAT  CAU  OBA  109.75  3.000
 32M  H29  CAT  H28  106.85  3.000
 32M  H29  CAT  OAZ  111.04  3.000
 32M  H28  CAT  OAZ  111.08  3.000
 32M  H29  CAT  CAU  109.71  3.000
 32M  H28  CAT  CAU  108.11  3.000
 32M  OAZ  CAT  CAU  109.96  3.000
 32M  CAR  OAZ  CAT  112.63  3.000
 32M  H31  CAR  H30  106.81  3.000
 32M  H31  CAR  CAP  108.02  3.000
 32M  H30  CAR  CAP  109.84  3.000
 32M  H31  CAR  OAZ  111.09  3.000
 32M  H30  CAR  OAZ  111.03  3.000
 32M  CAP  CAR  OAZ  109.94  3.000
 32M  H33  CAP  H32  106.76  3.000
 32M  H33  CAP  OAX  111.08  3.000
 32M  H32  CAP  OAX  111.13  3.000
 32M  H33  CAP  CAR  110.02  3.000
 32M  H32  CAP  CAR  107.93  3.000
 32M  OAX  CAP  CAR  109.83  3.000
 32M  CAN  OAX  CAP  112.72  3.000
 32M  H35  CAN  H34  106.80  3.000
 32M  H35  CAN  CAL  108.01  3.000
 32M  H34  CAN  CAL  110.12  3.000
 32M  H35  CAN  OAX  111.23  3.000
 32M  H34  CAN  OAX  110.90  3.000
 32M  CAL  CAN  OAX  109.71  3.000
 32M  H37  CAL  H36  106.66  3.000
 32M  H37  CAL  OAV  111.07  3.000
 32M  H36  CAL  OAV  111.17  3.000
 32M  H37  CAL  CAN  109.81  3.000
 32M  H36  CAL  CAN  108.16  3.000
 32M  OAV  CAL  CAN  109.88  3.000
 32M  CAJ  OAV  CAL  112.69  3.000
 32M  H39  CAJ  H38  106.71  3.000
 32M  H39  CAJ  CAD  108.10  3.000
 32M  H38  CAJ  CAD  109.89  3.000
 32M  H39  CAJ  OAV  111.04  3.000
 32M  H38  CAJ  OAV  110.98  3.000
 32M  CAD  CAJ  OAV  110.03  3.000
 32M  H41  CAD  H40  106.77  3.000
 32M  H41  CAD  OAB  111.85  3.000
 32M  H40  CAD  OAB  111.94  3.000
 32M  H41  CAD  CAJ  109.32  3.000
 32M  H40  CAD  CAJ  107.21  3.000
 32M  OAB  CAD  CAJ  109.60  3.000
 32M  H42  OAB  CAD  108.09  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
 32M  Var_01  CAF  CAE  CAC  CAA   179.95  30.0  1
 32M  Var_02  CAG  CAF  CAE  CAC  -179.05  30.0  1
 32M  Var_03  CAH  CAG  CAF  CAE   179.63  30.0  1
 32M  Var_04  CAI  CAH  CAG  CAF  -178.45  30.0  2
 32M  Var_05  CAK  CAI  CAH  CAG  -179.97  30.0  1
 32M  Var_06  OAW  CAK  CAI  CAH  -176.80  30.0  2
 32M  Var_07  CAO  CAM  OAW  CAK  -174.44  30.0  2
 32M  Var_08  OAY  CAO  CAM  OAW    64.33  30.0  1
 32M  Var_09  CAS  CAQ  OAY  CAO   178.37  30.0  3
 32M  Var_10  OBA  CAS  CAQ  OAY    64.10  30.0  2
 32M  Var_11  CAT  CAU  OBA  CAS   178.10  30.0  2
 32M  Var_12  OAZ  CAT  CAU  OBA    66.74  30.0  1
 32M  Var_13  CAP  CAR  OAZ  CAT  -179.03  30.0  1
 32M  Var_14  OAX  CAP  CAR  OAZ    65.44  30.0  2
 32M  Var_15  CAL  CAN  OAX  CAP   179.11  30.0  1
 32M  Var_16  OAV  CAL  CAN  OAX    64.79  30.0  2
 32M  Var_17  CAD  CAJ  OAV  CAL   179.70  30.0  3
 32M  Var_18  OAB  CAD  CAJ  OAV    65.70  30.0  2
 32M  Var_19  H1   CAA  CAC  CAE   -58.72  30.0  3

