# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 17:42:46 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: (1S,2S,3R,5Z,7E,14beta,17alpha)-2-methyl-9,10-secocholesta-5,7,10-triene-1,3,25-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)[C@H](C)[C@H](O)C3=C
#
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
 MVD  MVD  (1S,2S,3R,5Z,7E,14beta,17alpha)-2-methyl-9,10-secocholesta-5,7,10-triene-1,3,25-triol  ligand  77  31  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MVD
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
 MVD  O3    O  OH1   0  -0.672  17.0482  18.0015  34.2224
 MVD  O25   O  OH1   0  -0.678   4.5192  26.9829  34.3583
 MVD  C1    C  CH1   0   0.040  14.5087  17.6399  35.6157
 MVD  C2    C  CH1   0  -0.326  15.2297  16.5748  34.7662
 MVD  C3    C  CH1   0   0.057  16.0142  17.2387  33.6340
 MVD  C4    C  CH2   0  -0.557  15.1011  18.1065  32.7679
 MVD  C5    C  C     0   0.111  14.3321  19.0982  33.5955
 MVD  C6    C  C1    0  -0.307  14.3260  20.4078  33.2931
 MVD  C7    C  C1    0  -0.360  13.6705  21.4654  34.0377
 MVD  C8    C  C     0   0.153  13.5750  22.7526  33.6688
 MVD  C9    C  CH2   0  -0.504  14.1275  23.3486  32.4004
 MVD  C10   C  C     0   0.051  13.6242  18.4974  34.7467
 MVD  C11   C  CH2   0  -0.438  13.0606  24.1004  31.5909
 MVD  C12   C  CH2   0  -0.412  12.2575  25.0833  32.4450
 MVD  C13   C  CT    0  -0.063  11.6897  24.4145  33.6954
 MVD  C14   C  CH1   0  -0.244  12.8630  23.7859  34.4823
 MVD  C15   C  CH2   0  -0.452  12.2630  23.4640  35.8456
 MVD  C16   C  CH2   0  -0.440  11.2500  24.6087  36.0871
 MVD  C17   C  CH1   0  -0.179  11.1656  25.3999  34.7592
 MVD  C18   C  CH3   0  -0.672  10.6598  23.3550  33.3057
 MVD  C19   C  C2    0  -0.585  12.3201  18.6664  34.9599
 MVD  C20   C  CH1   0  -0.226   9.8445  26.1415  34.4816
 MVD  C21   C  CH3   0  -0.668   9.8709  27.5024  35.1797
 MVD  C22   C  CH2   0  -0.429   8.5729  25.3771  34.8705
 MVD  C23   C  CH2   0  -0.421   7.3137  25.8903  34.1780
 MVD  C24   C  CH2   0  -0.429   6.0735  25.1313  34.6334
 MVD  C25   C  CT    0   0.203   4.7372  25.6106  34.0490
 MVD  C26   C  CH3   0  -0.667   4.7263  25.5169  32.5284
 MVD  C27   C  CH3   0  -0.666   3.6050  24.7621  34.6282
 MVD  O1    O  OH1   0  -0.668  13.7533  17.0682  36.6526
 MVD  C28   C  CH3   0  -0.664  14.2732  15.5160  34.2295
 MVD  HO3   H  HOH1  0   0.448  17.4993  18.4897  33.5265
 MVD  H25   H  HOH1  0   0.439   4.5225  27.0768  35.3169
 MVD  H1    H  HCH1  0   0.229  15.2779  18.3054  36.0359
 MVD  H2    H  HCH1  0   0.245  15.9585  16.0709  35.4135
 MVD  H3    H  HCH1  0   0.219  16.4377  16.4453  33.0011
 MVD  H41   H  HCH2  0   0.248  14.4045  17.4485  32.2378
 MVD  H42   H  HCH2  0   0.256  15.6854  18.6141  31.9950
 MVD  H6    H  H     0   0.230  14.8841  20.6988  32.4086
 MVD  H7    H  H     0   0.232  13.2196  21.1771  34.9803
 MVD  H91   H  HCH2  0   0.244  14.6073  22.6039  31.7653
 MVD  H92   H  HCH2  0   0.230  14.9104  24.0647  32.6794
 MVD  H111  H  HCH2  0   0.222  12.3918  23.3787  31.1156
 MVD  H112  H  HCH2  0   0.234  13.5493  24.6386  30.7754
 MVD  H121  H  HCH2  0   0.225  11.4606  25.5331  31.8443
 MVD  H122  H  HCH2  0   0.212  12.9129  25.9050  32.7576
 MVD  H14   H  HCH1  0   0.228  13.5828  24.6060  34.6333
 MVD  H151  H  HCH2  0   0.234  13.0257  23.4043  36.6233
 MVD  H152  H  HCH2  0   0.221  11.7492  22.5001  35.8365
 MVD  H161  H  HCH2  0   0.228  11.5638  25.2550  36.9080
 MVD  H162  H  HCH2  0   0.230  10.2812  24.1993  36.3739
 MVD  H17   H  HCH1  0   0.210  11.9379  26.1803  34.8043
 MVD  H181  H  HCH3  0   0.227   9.8359  23.7967  32.7413
 MVD  H182  H  HCH3  0   0.230  10.2341  22.8481  34.1721
 MVD  H183  H  HCH3  0   0.238  11.1016  22.5799  32.6792
 MVD  H191  H  H     0   0.237  11.7236  19.2758  34.2935
 MVD  H192  H  H     0   0.242  11.8034  18.2054  35.7900
 MVD  H20   H  HCH1  0   0.212   9.8028  26.3263  33.3999
 MVD  H211  H  HCH3  0   0.225   8.9518  28.0678  35.0193
 MVD  H212  H  HCH3  0   0.223  10.6979  28.1157  34.8178
 MVD  H213  H  HCH3  0   0.216   9.9976  27.3802  36.2584
 MVD  H221  H  HCH2  0   0.208   8.4352  25.4388  35.9560
 MVD  H222  H  HCH2  0   0.228   8.6764  24.3144  34.6448
 MVD  H231  H  HCH2  0   0.214   7.4412  25.7881  33.0956
 MVD  H232  H  HCH2  0   0.214   7.1811  26.9576  34.3726
 MVD  H241  H  HCH2  0   0.215   6.0073  25.1847  35.7278
 MVD  H242  H  HCH2  0   0.215   6.1926  24.0683  34.3983
 MVD  H261  H  HCH3  0   0.230   3.7498  25.7960  32.1275
 MVD  H262  H  HCH3  0   0.222   4.9381  24.4967  32.2062
 MVD  H263  H  HCH3  0   0.234   5.4737  26.1710  32.0779
 MVD  H271  H  HCH3  0   0.230   2.6366  25.0853  34.2422
 MVD  H272  H  HCH3  0   0.224   3.5778  24.8359  35.7186
 MVD  H273  H  HCH3  0   0.222   3.7318  23.7083  34.3758
 MVD  HO1   H  HOH1  0   0.453  14.3536  16.5743  37.2201
 MVD  H281  H  HCH3  0   0.232  14.8129  14.7881  33.6218
 MVD  H282  H  HCH3  0   0.225  13.4860  15.9449  33.6079
 MVD  H283  H  HCH3  0   0.238  13.7896  14.9724  35.0393

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
 MVD  O3   C3    single  1.413  0.020  1.413
 MVD  O3   HO3   single  0.850  0.020  0.980
 MVD  O25  C25   single  1.424  0.020  1.424
 MVD  O25  H25   single  0.850  0.020  0.980
 MVD  C1   C2    single  1.541  0.020  1.541
 MVD  C1   C10   single  1.508  0.020  1.508
 MVD  C1   O1    single  1.405  0.020  1.405
 MVD  C1   H1    single  0.970  0.020  1.090
 MVD  C2   C3    single  1.529  0.020  1.529
 MVD  C2   C28   single  1.524  0.020  1.524
 MVD  C2   H2    single  0.970  0.020  1.090
 MVD  C3   C4    single  1.529  0.020  1.529
 MVD  C3   H3    single  0.970  0.020  1.090
 MVD  C4   C5    single  1.503  0.020  1.503
 MVD  C4   H41   single  0.970  0.020  1.090
 MVD  C4   H42   single  0.970  0.020  1.090
 MVD  C5   C6    double  1.344  0.020  1.344
 MVD  C5   C10   single  1.479  0.020  1.479
 MVD  C6   C7    single  1.450  0.020  1.450
 MVD  C6   H6    single  0.930  0.020  1.080
 MVD  C7   C8    double  1.342  0.020  1.342
 MVD  C7   H7    single  0.930  0.020  1.080
 MVD  C8   C9    single  1.506  0.020  1.506
 MVD  C8   C14   single  1.495  0.020  1.495
 MVD  C9   C11   single  1.536  0.020  1.536
 MVD  C9   H91   single  0.970  0.020  1.090
 MVD  C9   H92   single  0.970  0.020  1.090
 MVD  C10  C19   double  1.332  0.020  1.332
 MVD  C11  C12   single  1.530  0.020  1.530
 MVD  C11  H111  single  0.970  0.020  1.090
 MVD  C11  H112  single  0.970  0.020  1.090
 MVD  C12  C13   single  1.527  0.020  1.527
 MVD  C12  H121  single  0.970  0.020  1.090
 MVD  C12  H122  single  0.970  0.020  1.090
 MVD  C13  C14   single  1.546  0.020  1.546
 MVD  C13  C17   single  1.542  0.020  1.542
 MVD  C13  C18   single  1.528  0.020  1.528
 MVD  C14  C15   single  1.524  0.020  1.524
 MVD  C14  H14   single  0.970  0.020  1.090
 MVD  C15  C16   single  1.548  0.020  1.548
 MVD  C15  H151  single  0.970  0.020  1.090
 MVD  C15  H152  single  0.970  0.020  1.090
 MVD  C16  C17   single  1.548  0.020  1.548
 MVD  C16  H161  single  0.970  0.020  1.090
 MVD  C16  H162  single  0.970  0.020  1.090
 MVD  C17  C20   single  1.540  0.020  1.540
 MVD  C17  H17   single  0.970  0.020  1.090
 MVD  C18  H181  single  0.970  0.020  1.090
 MVD  C18  H182  single  0.970  0.020  1.090
 MVD  C18  H183  single  0.970  0.020  1.090
 MVD  C19  H191  single  0.930  0.020  1.080
 MVD  C19  H192  single  0.930  0.020  1.080
 MVD  C20  C21   single  1.530  0.020  1.530
 MVD  C20  C22   single  1.534  0.020  1.534
 MVD  C20  H20   single  0.970  0.020  1.090
 MVD  C21  H211  single  0.970  0.020  1.090
 MVD  C21  H212  single  0.970  0.020  1.090
 MVD  C21  H213  single  0.970  0.020  1.090
 MVD  C22  C23   single  1.526  0.020  1.526
 MVD  C22  H221  single  0.970  0.020  1.090
 MVD  C22  H222  single  0.970  0.020  1.090
 MVD  C23  C24   single  1.524  0.020  1.524
 MVD  C23  H231  single  0.970  0.020  1.090
 MVD  C23  H232  single  0.970  0.020  1.090
 MVD  C24  C25   single  1.535  0.020  1.535
 MVD  C24  H241  single  0.970  0.020  1.090
 MVD  C24  H242  single  0.970  0.020  1.090
 MVD  C25  C26   single  1.524  0.020  1.524
 MVD  C25  C27   single  1.529  0.020  1.529
 MVD  C26  H261  single  0.970  0.020  1.090
 MVD  C26  H262  single  0.970  0.020  1.090
 MVD  C26  H263  single  0.970  0.020  1.090
 MVD  C27  H271  single  0.970  0.020  1.090
 MVD  C27  H272  single  0.970  0.020  1.090
 MVD  C27  H273  single  0.970  0.020  1.090
 MVD  O1   HO1   single  0.850  0.020  0.980
 MVD  C28  H281  single  0.970  0.020  1.090
 MVD  C28  H282  single  0.970  0.020  1.090
 MVD  C28  H283  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
 MVD  HO3   O3   C3    108.41  3.000
 MVD  H25   O25  C25   108.04  3.000
 MVD  H1    C1   O1    109.88  3.000
 MVD  H1    C1   C10   106.63  3.000
 MVD  O1    C1   C10   109.97  3.000
 MVD  H1    C1   C2    107.54  3.000
 MVD  O1    C1   C2    112.16  3.000
 MVD  C10   C1   C2    110.47  3.000
 MVD  H2    C2   C28   107.79  3.000
 MVD  H2    C2   C3    107.18  3.000
 MVD  C28   C2   C3    111.27  3.000
 MVD  H2    C2   C1    107.63  3.000
 MVD  C28   C2   C1    112.36  3.000
 MVD  C3    C2   C1    110.36  3.000
 MVD  H3    C3   C4    108.27  3.000
 MVD  H3    C3   C2    108.09  3.000
 MVD  C4    C3   C2    111.07  3.000
 MVD  H3    C3   O3    110.32  3.000
 MVD  C4    C3   O3    111.50  3.000
 MVD  C2    C3   O3    107.55  3.000
 MVD  H42   C4   H41   106.05  3.000
 MVD  H42   C4   C5    110.86  3.000
 MVD  H41   C4   C5    109.72  3.000
 MVD  H42   C4   C3    110.17  3.000
 MVD  H41   C4   C3    108.25  3.000
 MVD  C5    C4   C3    111.60  3.000
 MVD  C10   C5   C6    124.66  3.000
 MVD  C10   C5   C4    113.92  3.000
 MVD  C6    C5   C4    121.42  3.000
 MVD  H6    C6   C7    117.09  3.000
 MVD  H6    C6   C5    116.24  3.000
 MVD  C7    C6   C5    126.67  3.000
 MVD  H7    C7   C8    117.67  3.000
 MVD  H7    C7   C6    116.14  3.000
 MVD  C8    C7   C6    126.19  3.000
 MVD  C14   C8   C9    111.06  3.000
 MVD  C14   C8   C7    123.16  3.000
 MVD  C9    C8   C7    125.78  3.000
 MVD  H92   C9   H91   106.26  3.000
 MVD  H92   C9   C11   108.07  3.000
 MVD  H91   C9   C11   109.46  3.000
 MVD  H92   C9   C8    107.81  3.000
 MVD  H91   C9   C8    112.44  3.000
 MVD  C11   C9   C8    112.50  3.000
 MVD  C19   C10  C5    122.80  3.000
 MVD  C19   C10  C1    123.66  3.000
 MVD  C5    C10  C1    113.51  3.000
 MVD  H112  C11  H111  105.93  3.000
 MVD  H112  C11  C12   109.58  3.000
 MVD  H111  C11  C12   110.23  3.000
 MVD  H112  C11  C9    108.90  3.000
 MVD  H111  C11  C9    109.34  3.000
 MVD  C12   C11  C9    112.64  3.000
 MVD  H122  C12  H121  106.47  3.000
 MVD  H122  C12  C13   108.47  3.000
 MVD  H121  C12  C13   111.01  3.000
 MVD  H122  C12  C11   109.08  3.000
 MVD  H121  C12  C11   109.87  3.000
 MVD  C13   C12  C11   111.77  3.000
 MVD  C18   C13  C17   112.95  3.000
 MVD  C18   C13  C14   111.06  3.000
 MVD  C17   C13  C14    99.59  3.000
 MVD  C18   C13  C12   110.20  3.000
 MVD  C17   C13  C12   114.29  3.000
 MVD  C14   C13  C12   108.21  3.000
 MVD  H14   C14  C15   106.97  3.000
 MVD  H14   C14  C13   105.24  3.000
 MVD  C15   C14  C13   104.03  3.000
 MVD  H14   C14  C8    106.13  3.000
 MVD  C15   C14  C8    121.88  3.000
 MVD  C13   C14  C8    111.43  3.000
 MVD  H152  C15  H151  106.65  3.000
 MVD  H152  C15  C16   110.25  3.000
 MVD  H151  C15  C16   112.76  3.000
 MVD  H152  C15  C14   111.36  3.000
 MVD  H151  C15  C14   111.97  3.000
 MVD  C16   C15  C14   103.95  3.000
 MVD  H162  C16  H161  106.27  3.000
 MVD  H162  C16  C17   111.66  3.000
 MVD  H161  C16  C17   111.00  3.000
 MVD  H162  C16  C15   110.18  3.000
 MVD  H161  C16  C15   111.56  3.000
 MVD  C17   C16  C15   106.26  3.000
 MVD  H17   C17  C20   105.56  3.000
 MVD  H17   C17  C16   106.82  3.000
 MVD  C20   C17  C16   116.58  3.000
 MVD  H17   C17  C13   104.08  3.000
 MVD  C20   C17  C13   118.35  3.000
 MVD  C16   C17  C13   104.28  3.000
 MVD  H183  C18  H182  106.52  3.000
 MVD  H183  C18  H181  107.24  3.000
 MVD  H182  C18  H181  107.71  3.000
 MVD  H183  C18  C13   111.49  3.000
 MVD  H182  C18  C13   112.51  3.000
 MVD  H181  C18  C13   111.09  3.000
 MVD  H192  C19  H191  116.71  3.000
 MVD  H192  C19  C10   122.47  3.000
 MVD  H191  C19  C10   120.82  3.000
 MVD  H20   C20  C22   107.58  3.000
 MVD  H20   C20  C21   107.49  3.000
 MVD  C22   C20  C21   110.00  3.000
 MVD  H20   C20  C17   106.92  3.000
 MVD  C22   C20  C17   115.18  3.000
 MVD  C21   C20  C17   109.35  3.000
 MVD  H213  C21  H212  107.60  3.000
 MVD  H213  C21  H211  107.51  3.000
 MVD  H212  C21  H211  107.36  3.000
 MVD  H213  C21  C20   110.67  3.000
 MVD  H212  C21  C20   111.20  3.000
 MVD  H211  C21  C20   112.30  3.000
 MVD  H222  C22  H221  105.76  3.000
 MVD  H222  C22  C23   108.17  3.000
 MVD  H221  C22  C23   109.08  3.000
 MVD  H222  C22  C20   110.74  3.000
 MVD  H221  C22  C20   109.10  3.000
 MVD  C23   C22  C20   113.67  3.000
 MVD  H232  C23  H231  106.34  3.000
 MVD  H232  C23  C24   109.54  3.000
 MVD  H231  C23  C24   110.11  3.000
 MVD  H232  C23  C22   110.35  3.000
 MVD  H231  C23  C22   108.74  3.000
 MVD  C24   C23  C22   111.63  3.000
 MVD  H242  C24  H241  105.53  3.000
 MVD  H242  C24  C25   108.42  3.000
 MVD  H241  C24  C25   108.17  3.000
 MVD  H242  C24  C23   109.32  3.000
 MVD  H241  C24  C23   108.83  3.000
 MVD  C25   C24  C23   116.05  3.000
 MVD  C27   C25  C26   109.80  3.000
 MVD  C27   C25  C24   109.09  3.000
 MVD  C26   C25  C24   111.53  3.000
 MVD  C27   C25  O25   109.84  3.000
 MVD  C26   C25  O25   105.97  3.000
 MVD  C24   C25  O25   110.58  3.000
 MVD  H263  C26  H262  107.81  3.000
 MVD  H263  C26  H261  107.94  3.000
 MVD  H262  C26  H261  107.72  3.000
 MVD  H263  C26  C25   111.75  3.000
 MVD  H262  C26  C25   110.55  3.000
 MVD  H261  C26  C25   110.93  3.000
 MVD  H273  C27  H272  107.38  3.000
 MVD  H273  C27  H271  107.90  3.000
 MVD  H272  C27  H271  108.10  3.000
 MVD  H273  C27  C25   111.25  3.000
 MVD  H272  C27  C25   111.03  3.000
 MVD  H271  C27  C25   111.02  3.000
 MVD  HO1   O1   C1    107.98  3.000
 MVD  H283  C28  H282  107.44  3.000
 MVD  H283  C28  H281  107.51  3.000
 MVD  H282  C28  H281  107.57  3.000
 MVD  H283  C28  C2    111.32  3.000
 MVD  H282  C28  C2    112.35  3.000
 MVD  H281  C28  C2    110.43  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
 MVD  Var_01  C4    C5   C10  C1     51.68  30.0  1
 MVD  Var_02  C10   C5   C4   C3    -50.99  30.0  1
 MVD  Var_03  C12   C11  C9   C8     49.33  30.0  1
 MVD  Var_04  C13   C12  C11  C9    -51.78  30.0  1
 MVD  Var_05  C14   C8   C9   C11   -52.93  30.0  1
 MVD  Var_06  C17   C16  C15  C14     8.54  30.0  1
 MVD  Var_07  C7    C6   C5   C4   -177.44  30.0  2
 MVD  Var_08  C8    C7   C6   C5   -174.00  30.0  2
 MVD  Var_09  C9    C8   C7   C6      0.32  30.0  2
 MVD  Var_10  H191  C19  C10  C1   -178.64  30.0  2
 MVD  Var_11  C23   C24  C25  O25   -58.05  30.0  3
 MVD  Var_12  C24   C23  C22  C20  -178.03  30.0  3
 MVD  Var_13  C25   C24  C23  C22   177.19  30.0  3
 MVD  Var_14  H261  C26  C25  O25   -63.42  30.0  3
 MVD  Var_15  H271  C27  C25  O25    57.93  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 MVD  chir_01  C1   C2   C10  O1   negativ
 MVD  chir_02  C2   C1   C3   C28  positiv
 MVD  chir_03  C3   O3   C2   C4   negativ
 MVD  chir_04  C13  C14  C17  C12  negativ
 MVD  chir_05  C14  C8   C13  C15  negativ
 MVD  chir_06  C17  C13  C16  C20  positiv
 MVD  chir_07  C20  C22  C21  C17  negativ

