# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 16:29:07 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: (5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(C)=O)[C@@H](C)[C@@]1(C)CC[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]1C
#
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
 QC7  QC7  (5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one  ligand  72  28  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QC7
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
 QC7  C10   C  CH3   0  -0.685   3.1531  -1.9381   1.4283
 QC7  C11   C  CH3   0  -0.697   0.3692  -2.2424  -1.9517
 QC7  C12   C  CH1   0  -0.197   0.0238  -1.2421  -0.8456
 QC7  C13   C  CH1   0  -0.238  -1.5071  -1.2357  -0.6026
 QC7  C14   C  CH1   0   0.060  -2.2730  -0.9213  -1.8954
 QC7  C16   C  CH2   0  -0.481  -3.7814  -0.8471  -1.6650
 QC7  C17   C  CH1   0  -0.203  -4.2174   0.0335  -0.4955
 QC7  C18   C  CH2   0  -0.455  -4.1033   1.5294  -0.8177
 QC7  C19   C  CH1   0   0.084  -4.5460   2.4042   0.3410
 QC7  C21   C  CH2   0  -0.475  -3.7449   2.0655   1.5901
 QC7  C22   C  CH2   0  -0.432  -3.9166   0.5895   1.9186
 QC7  C23   C  CT    0  -0.060  -3.4714  -0.3655   0.7965
 QC7  C24   C  CH3   0  -0.671  -3.9112  -1.7714   1.2282
 QC7  C25   C  CH1   0  -0.196  -1.9409  -0.3013   0.5421
 QC7  C01   C  CH3   0  -0.690   2.2134   1.0729  -0.8909
 QC7  C02   C  CH1   0  -0.198   2.9668   0.1194   0.0372
 QC7  C03   C  CH2   0  -0.433   4.4147   0.0347  -0.4938
 QC7  C04   C  CH2   0  -0.568   5.2726   1.2062  -0.0421
 QC7  C05   C  C     0   0.400   6.6950   1.1927  -0.5369
 QC7  C07   C  CH3   0  -0.771   7.6248   2.1645   0.1382
 QC7  C09   C  CH1   0  -0.206   2.3940  -1.3124   0.2454
 QC7  C26   C  CH2   0  -0.434  -1.1202  -0.5633   1.8021
 QC7  C27   C  CH2   0  -0.424   0.3718  -0.4923   1.5279
 QC7  C28   C  CT    0  -0.035   0.8470  -1.4811   0.4563
 QC7  C29   C  CH3   0  -0.697   0.5710  -2.9184   0.9369
 QC7  O06   O  O     0  -0.411   7.0734   0.4410  -1.4085
 QC7  O15   O  OH1   0  -0.669  -1.7500   0.2716  -2.4529
 QC7  O20   O  OH1   0  -0.681  -4.4000   3.7556  -0.0525
 QC7  H102  H  HCH3  0   0.233   4.2190  -1.7187   1.3939
 QC7  H1    H  HCH3  0   0.219   2.7854  -1.5597   2.3836
 QC7  H101  H  HCH3  0   0.233   3.0647  -3.0224   1.4462
 QC7  H112  H  HCH3  0   0.234  -0.0112  -1.9119  -2.9176
 QC7  H111  H  HCH3  0   0.231   1.4443  -2.3688  -2.0744
 QC7  H2    H  HCH3  0   0.214  -0.0546  -3.2293  -1.7520
 QC7  H121  H  HCH1  0   0.243   0.2706  -0.2509  -1.2175
 QC7  H131  H  HCH1  0   0.214  -1.8030  -2.2593  -0.3429
 QC7  H141  H  HCH1  0   0.208  -2.1090  -1.7522  -2.5964
 QC7  H161  H  HCH2  0   0.230  -4.2738  -0.5174  -2.5884
 QC7  H162  H  HCH2  0   0.234  -4.1381  -1.8682  -1.5028
 QC7  H171  H  HCH1  0   0.212  -5.2840  -0.1649  -0.3184
 QC7  H182  H  HCH2  0   0.227  -3.0811   1.7965  -1.0898
 QC7  H181  H  HCH2  0   0.224  -4.7233   1.7437  -1.6948
 QC7  H191  H  HCH1  0   0.177  -5.6053   2.1843   0.5557
 QC7  H211  H  HCH2  0   0.217  -2.6908   2.3168   1.4327
 QC7  H212  H  HCH2  0   0.229  -4.0894   2.6717   2.4348
 QC7  H221  H  HCH2  0   0.232  -3.4147   0.3398   2.8558
 QC7  H222  H  HCH2  0   0.218  -4.9826   0.4049   2.1008
 QC7  H243  H  HCH3  0   0.230  -3.6897  -2.5438   0.4930
 QC7  H241  H  HCH3  0   0.228  -3.4340  -2.0690   2.1625
 QC7  H242  H  HCH3  0   0.224  -4.9904  -1.7890   1.3976
 QC7  H251  H  HCH1  0   0.216  -1.6982   0.7196   0.2236
 QC7  H013  H  HCH3  0   0.220   2.0661   0.6372  -1.8805
 QC7  H012  H  HCH3  0   0.231   1.2431   1.3772  -0.5058
 QC7  H011  H  HCH3  0   0.234   2.7929   1.9881  -1.0299
 QC7  H021  H  HCH1  0   0.209   2.9997   0.5926   1.0274
 QC7  H031  H  HCH2  0   0.234   4.9025  -0.8874  -0.1760
 QC7  H032  H  HCH2  0   0.227   4.3870  -0.0102  -1.5863
 QC7  H042  H  HCH2  0   0.268   4.8457   2.1657  -0.3606
 QC7  H041  H  HCH2  0   0.260   5.2926   1.2676   1.0519
 QC7  H071  H  HCH3  0   0.256   7.1338   3.1188   0.3288
 QC7  H3    H  HCH3  0   0.270   7.9047   1.7562   1.1127
 QC7  H072  H  HCH3  0   0.258   8.5314   2.3263  -0.4410
 QC7  H091  H  HCH1  0   0.212   2.6685  -1.8873  -0.6466
 QC7  H261  H  HCH2  0   0.227  -1.3586   0.1841   2.5631
 QC7  H262  H  HCH2  0   0.215  -1.3770  -1.5346   2.2337
 QC7  H271  H  HCH2  0   0.221   0.6116   0.5298   1.2224
 QC7  H272  H  HCH2  0   0.220   0.9154  -0.6659   2.4610
 QC7  H293  H  HCH3  0   0.229   1.0859  -3.6560   0.3180
 QC7  H292  H  HCH3  0   0.230   0.8913  -3.0763   1.9669
 QC7  H291  H  HCH3  0   0.235  -0.4908  -3.1593   0.9022
 QC7  H151  H  HOH1  0   0.443  -2.3071   0.5244  -3.1957
 QC7  H201  H  HOH1  0   0.444  -4.6787   4.3130   0.6810

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
 QC7  C10  C09   single  1.538  0.020  1.538
 QC7  C11  C12   single  1.531  0.020  1.531
 QC7  C12  C13   single  1.550  0.020  1.550
 QC7  C12  C28   single  1.559  0.020  1.559
 QC7  C13  C14   single  1.535  0.020  1.535
 QC7  C13  C25   single  1.540  0.020  1.540
 QC7  C14  C16   single  1.528  0.020  1.528
 QC7  C14  O15   single  1.417  0.020  1.417
 QC7  C16  C17   single  1.528  0.020  1.528
 QC7  C17  C18   single  1.534  0.020  1.534
 QC7  C17  C23   single  1.544  0.020  1.544
 QC7  C18  C19   single  1.518  0.020  1.518
 QC7  C19  C21   single  1.522  0.020  1.522
 QC7  C19  O20   single  1.415  0.020  1.415
 QC7  C21  C22   single  1.522  0.020  1.522
 QC7  C22  C23   single  1.539  0.020  1.539
 QC7  C23  C24   single  1.535  0.020  1.535
 QC7  C23  C25   single  1.553  0.020  1.553
 QC7  C25  C26   single  1.526  0.020  1.526
 QC7  C01  C02   single  1.529  0.020  1.529
 QC7  C02  C03   single  1.545  0.020  1.545
 QC7  C02  C09   single  1.556  0.020  1.556
 QC7  C03  C04   single  1.521  0.020  1.521
 QC7  C04  C05   single  1.506  0.020  1.506
 QC7  C05  C07   single  1.505  0.020  1.505
 QC7  C05  O06   double  1.212  0.020  1.212
 QC7  C09  C28   single  1.570  0.020  1.570
 QC7  C26  C27   single  1.519  0.020  1.519
 QC7  C27  C28   single  1.534  0.020  1.534
 QC7  C28  C29   single  1.540  0.020  1.540
 QC7  C10  H102  single  0.970  0.020  1.090
 QC7  C10  H1    single  0.970  0.020  1.090
 QC7  C10  H101  single  0.970  0.020  1.090
 QC7  C11  H112  single  0.970  0.020  1.090
 QC7  C11  H111  single  0.970  0.020  1.090
 QC7  C11  H2    single  0.970  0.020  1.090
 QC7  C12  H121  single  0.970  0.020  1.090
 QC7  C13  H131  single  0.970  0.020  1.090
 QC7  C14  H141  single  0.970  0.020  1.090
 QC7  C16  H161  single  0.970  0.020  1.090
 QC7  C16  H162  single  0.970  0.020  1.090
 QC7  C17  H171  single  0.970  0.020  1.090
 QC7  C18  H182  single  0.970  0.020  1.090
 QC7  C18  H181  single  0.970  0.020  1.090
 QC7  C19  H191  single  0.970  0.020  1.090
 QC7  C21  H211  single  0.970  0.020  1.090
 QC7  C21  H212  single  0.970  0.020  1.090
 QC7  C22  H221  single  0.970  0.020  1.090
 QC7  C22  H222  single  0.970  0.020  1.090
 QC7  C24  H243  single  0.970  0.020  1.090
 QC7  C24  H241  single  0.970  0.020  1.090
 QC7  C24  H242  single  0.970  0.020  1.090
 QC7  C25  H251  single  0.970  0.020  1.090
 QC7  C01  H013  single  0.970  0.020  1.090
 QC7  C01  H012  single  0.970  0.020  1.090
 QC7  C01  H011  single  0.970  0.020  1.090
 QC7  C02  H021  single  0.970  0.020  1.090
 QC7  C03  H031  single  0.970  0.020  1.090
 QC7  C03  H032  single  0.970  0.020  1.090
 QC7  C04  H042  single  0.970  0.020  1.090
 QC7  C04  H041  single  0.970  0.020  1.090
 QC7  C07  H071  single  0.970  0.020  1.090
 QC7  C07  H3    single  0.970  0.020  1.090
 QC7  C07  H072  single  0.970  0.020  1.090
 QC7  C09  H091  single  0.970  0.020  1.090
 QC7  C26  H261  single  0.970  0.020  1.090
 QC7  C26  H262  single  0.970  0.020  1.090
 QC7  C27  H271  single  0.970  0.020  1.090
 QC7  C27  H272  single  0.970  0.020  1.090
 QC7  C29  H293  single  0.970  0.020  1.090
 QC7  C29  H292  single  0.970  0.020  1.090
 QC7  C29  H291  single  0.970  0.020  1.090
 QC7  O15  H151  single  0.850  0.020  0.980
 QC7  O20  H201  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
 QC7  H101  C10  H1    107.69  3.000
 QC7  H101  C10  H102  106.31  3.000
 QC7  H1    C10  H102  106.72  3.000
 QC7  H101  C10  C09   112.20  3.000
 QC7  H1    C10  C09   111.45  3.000
 QC7  H102  C10  C09   112.13  3.000
 QC7  H2    C11  H111  107.37  3.000
 QC7  H2    C11  H112  107.50  3.000
 QC7  H111  C11  H112  106.26  3.000
 QC7  H2    C11  C12   111.76  3.000
 QC7  H111  C11  C12   112.33  3.000
 QC7  H112  C11  C12   111.32  3.000
 QC7  H121  C12  C28   107.80  3.000
 QC7  H121  C12  C13   105.91  3.000
 QC7  C28   C12  C13   113.03  3.000
 QC7  H121  C12  C11   107.30  3.000
 QC7  C28   C12  C11   112.59  3.000
 QC7  C13   C12  C11   109.81  3.000
 QC7  H131  C13  C25   108.32  3.000
 QC7  H131  C13  C14   104.83  3.000
 QC7  C25   C13  C14   111.17  3.000
 QC7  H131  C13  C12   107.44  3.000
 QC7  C25   C13  C12   113.41  3.000
 QC7  C14   C13  C12   111.19  3.000
 QC7  H141  C14  O15   109.29  3.000
 QC7  H141  C14  C16   106.27  3.000
 QC7  O15   C14  C16   112.51  3.000
 QC7  H141  C14  C13   107.92  3.000
 QC7  O15   C14  C13   108.64  3.000
 QC7  C16   C14  C13   112.06  3.000
 QC7  H162  C16  H161  105.01  3.000
 QC7  H162  C16  C17   109.36  3.000
 QC7  H161  C16  C17   110.07  3.000
 QC7  H162  C16  C14   107.40  3.000
 QC7  H161  C16  C14   109.32  3.000
 QC7  C17   C16  C14   115.17  3.000
 QC7  H171  C17  C23   106.69  3.000
 QC7  H171  C17  C18   106.38  3.000
 QC7  C23   C17  C18   113.06  3.000
 QC7  H171  C17  C16   107.23  3.000
 QC7  C23   C17  C16   110.72  3.000
 QC7  C18   C17  C16   112.33  3.000
 QC7  H181  C18  H182  106.43  3.000
 QC7  H181  C18  C19   109.48  3.000
 QC7  H182  C18  C19   108.82  3.000
 QC7  H181  C18  C17   108.47  3.000
 QC7  H182  C18  C17   111.14  3.000
 QC7  C19   C18  C17   112.32  3.000
 QC7  H191  C19  O20   110.10  3.000
 QC7  H191  C19  C21   107.54  3.000
 QC7  O20   C19  C21   112.73  3.000
 QC7  H191  C19  C18   108.29  3.000
 QC7  O20   C19  C18   107.94  3.000
 QC7  C21   C19  C18   110.16  3.000
 QC7  H212  C21  H211  106.66  3.000
 QC7  H212  C21  C22   109.57  3.000
 QC7  H211  C21  C22   111.24  3.000
 QC7  H212  C21  C19   110.13  3.000
 QC7  H211  C21  C19   109.73  3.000
 QC7  C22   C21  C19   109.49  3.000
 QC7  H222  C22  H221  105.40  3.000
 QC7  H222  C22  C23   107.32  3.000
 QC7  H221  C22  C23   110.54  3.000
 QC7  H222  C22  C21   107.98  3.000
 QC7  H221  C22  C21   110.80  3.000
 QC7  C23   C22  C21   114.32  3.000
 QC7  C25   C23  C24   111.49  3.000
 QC7  C25   C23  C22   112.26  3.000
 QC7  C24   C23  C22   106.29  3.000
 QC7  C25   C23  C17   109.16  3.000
 QC7  C24   C23  C17   109.48  3.000
 QC7  C22   C23  C17   108.05  3.000
 QC7  H242  C24  H241  107.16  3.000
 QC7  H242  C24  H243  107.10  3.000
 QC7  H241  C24  H243  107.20  3.000
 QC7  H242  C24  C23   109.96  3.000
 QC7  H241  C24  C23   111.44  3.000
 QC7  H243  C24  C23   113.67  3.000
 QC7  H251  C25  C26   106.29  3.000
 QC7  H251  C25  C23   107.71  3.000
 QC7  C26   C25  C23   112.80  3.000
 QC7  H251  C25  C13   106.65  3.000
 QC7  C26   C25  C13   110.98  3.000
 QC7  C23   C25  C13   111.98  3.000
 QC7  H011  C01  H012  106.50  3.000
 QC7  H011  C01  H013  106.90  3.000
 QC7  H012  C01  H013  108.21  3.000
 QC7  H011  C01  C02   109.78  3.000
 QC7  H012  C01  C02   113.53  3.000
 QC7  H013  C01  C02   111.59  3.000
 QC7  H021  C02  C09   106.67  3.000
 QC7  H021  C02  C03   107.79  3.000
 QC7  C09   C02  C03   109.91  3.000
 QC7  H021  C02  C01   107.06  3.000
 QC7  C09   C02  C01   118.27  3.000
 QC7  C03   C02  C01   106.70  3.000
 QC7  H032  C03  H031  105.53  3.000
 QC7  H032  C03  C04   110.04  3.000
 QC7  H031  C03  C04   108.21  3.000
 QC7  H032  C03  C02   108.78  3.000
 QC7  H031  C03  C02   111.44  3.000
 QC7  C04   C03  C02   112.61  3.000
 QC7  H041  C04  H042  104.35  3.000
 QC7  H041  C04  C05   108.13  3.000
 QC7  H042  C04  C05   106.25  3.000
 QC7  H041  C04  C03   110.49  3.000
 QC7  H042  C04  C03   111.59  3.000
 QC7  C05   C04  C03   115.36  3.000
 QC7  O06   C05  C07   122.04  3.000
 QC7  O06   C05  C04   122.47  3.000
 QC7  C07   C05  C04   115.49  3.000
 QC7  H072  C07  H3    108.47  3.000
 QC7  H072  C07  H071  109.77  3.000
 QC7  H3    C07  H071  106.65  3.000
 QC7  H072  C07  C05   111.84  3.000
 QC7  H3    C07  C05   108.48  3.000
 QC7  H071  C07  C05   111.44  3.000
 QC7  H091  C09  C28   107.43  3.000
 QC7  H091  C09  C02   106.35  3.000
 QC7  C28   C09  C02   118.65  3.000
 QC7  H091  C09  C10   106.79  3.000
 QC7  C28   C09  C10   109.82  3.000
 QC7  C02   C09  C10   107.19  3.000
 QC7  H262  C26  H261  106.34  3.000
 QC7  H262  C26  C27   110.09  3.000
 QC7  H261  C26  C27   107.94  3.000
 QC7  H262  C26  C25   110.61  3.000
 QC7  H261  C26  C25   109.89  3.000
 QC7  C27   C26  C25   111.79  3.000
 QC7  H272  C27  H271  106.12  3.000
 QC7  H272  C27  C28   109.86  3.000
 QC7  H271  C27  C28   109.85  3.000
 QC7  H272  C27  C26   109.08  3.000
 QC7  H271  C27  C26   108.04  3.000
 QC7  C28   C27  C26   113.61  3.000
 QC7  C29   C28  C27   109.15  3.000
 QC7  C29   C28  C09   108.58  3.000
 QC7  C27   C28  C09   109.26  3.000
 QC7  C29   C28  C12   108.00  3.000
 QC7  C27   C28  C12   108.73  3.000
 QC7  C09   C28  C12   113.06  3.000
 QC7  H291  C29  H292  106.53  3.000
 QC7  H291  C29  H293  106.99  3.000
 QC7  H292  C29  H293  107.41  3.000
 QC7  H291  C29  C28   111.78  3.000
 QC7  H292  C29  C28   112.16  3.000
 QC7  H293  C29  C28   111.65  3.000
 QC7  H151  O15  C14   108.13  3.000
 QC7  H201  O20  C19   108.13  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
 QC7  Var_01  C23   C22  C21  C19    58.78  30.0  1
 QC7  Var_02  C28   C27  C26  C25   -58.21  30.0  1
 QC7  Var_03  C05   C04  C03  C02  -179.42  30.0  3
 QC7  Var_04  C07   C05  C04  C03  -167.07  30.0  3
 QC7  Var_05  H071  C07  C05  C04   -39.53  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
 QC7  chir_01  C12  C11  C13  C28  negativ
 QC7  chir_02  C13  C12  C14  C25  positiv
 QC7  chir_03  C14  O15  C16  C13  positiv
 QC7  chir_04  C17  C23  C18  C16  negativ
 QC7  chir_05  C19  O20  C18  C21  negativ
 QC7  chir_06  C23  C22  C17  C25  negativ
 QC7  chir_07  C25  C26  C23  C13  positiv
 QC7  chir_08  C02  C09  C03  C01  negativ
 QC7  chir_09  C09  C28  C02  C10  negativ
 QC7  chir_10  C28  C12  C27  C29  negativ

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
 QC7  plan-1  C04  0.020
 QC7  plan-1  C05  0.020
 QC7  plan-1  C07  0.020
 QC7  plan-1  O06  0.020

