# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 16:16:21 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (3beta,14beta,17alpha,22E)-ergosta-5,7,22-trien-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
#
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
 ERG  ERG  (3beta,14beta,17alpha,22E)-ergosta-5,7,22-trien-3-ol  ligand  73  29  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ERG
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
 ERG  C1    C  CH2   0  -0.434   1.2519  -0.7734  -4.9112
 ERG  C2    C  CH2   0  -0.467   1.1966  -0.4548  -6.3992
 ERG  C3    C  CH1   0   0.089  -0.2291  -0.5605  -6.9033
 ERG  C4    C  CH2   0  -0.550  -1.1029   0.4348  -6.1466
 ERG  C5    C  C     0   0.164  -1.0233   0.2678  -4.6556
 ERG  C6    C  C1    0  -0.320  -2.1008   0.4287  -3.8790
 ERG  C7    C  C1    0  -0.342  -2.0289   0.3700  -2.4298
 ERG  C8    C  C     0   0.154  -0.9346  -0.0840  -1.8077
 ERG  C9    C  CH1   0  -0.252   0.2421  -0.5681  -2.6292
 ERG  C10   C  CT    0  -0.133   0.3502   0.1087  -4.0262
 ERG  C11   C  CH2   0  -0.449   1.5809  -0.5240  -1.8683
 ERG  C12   C  CH2   0  -0.416   1.5073  -0.8790  -0.3834
 ERG  C13   C  CT    0  -0.051   0.4424  -0.0493   0.3294
 ERG  C14   C  CH1   0  -0.261  -0.8936  -0.3951  -0.3490
 ERG  C15   C  CH2   0  -0.451  -1.9574   0.1784   0.5766
 ERG  C16   C  CH2   0  -0.426  -1.3459   0.0046   1.9810
 ERG  C17   C  CH1   0  -0.179   0.1245  -0.4493   1.7874
 ERG  C18   C  CH3   0  -0.695   0.7354   1.4510   0.2325
 ERG  C19   C  CH3   0  -0.674   0.9286   1.5333  -3.9291
 ERG  C20   C  CH1   0  -0.307   1.0322   0.0797   2.9090
 ERG  C21   C  CH3   0  -0.661   2.5045  -0.3012   2.7407
 ERG  C22   C  C1    0  -0.172   0.5370  -0.4341   4.2310
 ERG  C23   C  C1    0  -0.181   0.0076   0.3077   5.1967
 ERG  C24   C  CH1   0  -0.273  -0.5268  -0.2056   6.5014
 ERG  C25   C  CH1   0  -0.215   0.1165   0.5320   7.6915
 ERG  C26   C  CH3   0  -0.662  -0.4201   0.0429   9.0344
 ERG  C27   C  CH3   0  -0.648   1.6371   0.4000   7.6690
 ERG  C28   C  CH3   0  -0.656  -2.0530  -0.0782   6.4901
 ERG  O1    O  OH1   0  -0.677  -0.2365  -0.3136  -8.2939
 ERG  H11   H  HCH2  0   0.223   0.9525  -1.8191  -4.7766
 ERG  H12   H  HCH2  0   0.240   2.2854  -0.7042  -4.5648
 ERG  H21   H  HCH2  0   0.240   1.8411  -1.1530  -6.9399
 ERG  H22A  H  HCH2  0   0.221   1.5810   0.5508  -6.6015
 ERG  H3    H  HCH1  0   0.192  -0.5952  -1.5776  -6.6922
 ERG  H41   H  HCH2  0   0.243  -2.1459   0.3572  -6.4687
 ERG  H42   H  HCH2  0   0.234  -0.7650   1.4422  -6.4234
 ERG  H6    H  H     0   0.228  -3.0663   0.6281  -4.3329
 ERG  H7    H  H     0   0.231  -2.9142   0.6361  -1.8638
 ERG  H9    H  HCH1  0   0.233   0.0183  -1.6320  -2.8170
 ERG  H111  H  HCH2  0   0.239   2.2925  -1.1924  -2.3573
 ERG  H112  H  HCH2  0   0.231   2.0146   0.4733  -1.9444
 ERG  H121  H  HCH2  0   0.211   1.2685  -1.9413  -0.2553
 ERG  H122  H  HCH2  0   0.231   2.4992  -0.7309   0.0463
 ERG  H14   H  HCH1  0   0.234  -0.9687  -1.4939  -0.2810
 ERG  H151  H  HCH2  0   0.232  -2.9178  -0.3287   0.4717
 ERG  H152  H  HCH2  0   0.220  -2.1315   1.2340   0.3538
 ERG  H161  H  HCH2  0   0.230  -1.8995  -0.7179   2.5811
 ERG  H162  H  HCH2  0   0.220  -1.3797   0.9437   2.5382
 ERG  H17   H  HCH1  0   0.209   0.1606  -1.5469   1.8314
 ERG  H181  H  HCH3  0   0.239   0.6077   1.8291  -0.7829
 ERG  H182  H  HCH3  0   0.235   0.0720   2.0340   0.8731
 ERG  H183  H  HCH3  0   0.230   1.7583   1.6762   0.5377
 ERG  H191  H  HCH3  0   0.237   0.8209   2.0734  -4.8705
 ERG  H192  H  HCH3  0   0.239   0.4087   2.1124  -3.1629
 ERG  H193  H  HCH3  0   0.229   1.9925   1.5318  -3.6884
 ERG  H20   H  HCH1  0   0.223   0.9547   1.1737   2.9220
 ERG  H211  H  HCH3  0   0.215   2.6197  -1.3789   2.6022
 ERG  H212  H  HCH3  0   0.228   2.9624   0.1958   1.8855
 ERG  H213  H  HCH3  0   0.231   3.0762  -0.0172   3.6258
 ERG  H22   H  H     0   0.217   0.6297  -1.5103   4.3814
 ERG  H23   H  H     0   0.217  -0.0908   1.3826   5.0404
 ERG  H24   H  HCH1  0   0.214  -0.2690  -1.2692   6.5890
 ERG  H25   H  HCH1  0   0.205  -0.1348   1.5963   7.5914
 ERG  H261  H  HCH3  0   0.226   0.0900   0.5452   9.8581
 ERG  H262  H  HCH3  0   0.229  -1.4873   0.2285   9.1542
 ERG  H263  H  HCH3  0   0.212  -0.2534  -1.0311   9.1509
 ERG  H271  H  HCH3  0   0.209   1.9366  -0.6474   7.7643
 ERG  H272  H  HCH3  0   0.230   2.0689   0.7799   6.7427
 ERG  H273  H  HCH3  0   0.221   2.0871   0.9483   8.4986
 ERG  H281  H  HCH3  0   0.213  -2.3568   0.9700   6.4309
 ERG  H282  H  HCH3  0   0.230  -2.4723  -0.5919   5.6241
 ERG  H283  H  HCH3  0   0.229  -2.5107  -0.5062   7.3822
 ERG  HO1   H  HOH1  0   0.446  -1.1375  -0.4233  -8.6136

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
 ERG  C1   C2    single  1.523  0.020  1.523
 ERG  C1   C10   single  1.541  0.020  1.541
 ERG  C1   H11   single  0.970  0.020  1.090
 ERG  C1   H12   single  0.970  0.020  1.090
 ERG  C2   C3    single  1.516  0.020  1.516
 ERG  C2   H21   single  0.970  0.020  1.090
 ERG  C2   H22A  single  0.970  0.020  1.090
 ERG  C3   C4    single  1.525  0.020  1.525
 ERG  C3   O1    single  1.412  0.020  1.412
 ERG  C3   H3    single  0.970  0.020  1.090
 ERG  C4   C5    single  1.502  0.020  1.502
 ERG  C4   H41   single  0.970  0.020  1.090
 ERG  C4   H42   single  0.970  0.020  1.090
 ERG  C5   C6    double  1.338  0.020  1.338
 ERG  C5   C10   single  1.519  0.020  1.519
 ERG  C6   C7    single  1.452  0.020  1.452
 ERG  C6   H6    single  0.930  0.020  1.080
 ERG  C7   C8    double  1.338  0.020  1.338
 ERG  C7   H7    single  0.930  0.020  1.080
 ERG  C8   C9    single  1.515  0.020  1.515
 ERG  C8   C14   single  1.492  0.020  1.492
 ERG  C9   C10   single  1.556  0.020  1.556
 ERG  C9   C11   single  1.541  0.020  1.541
 ERG  C9   H9    single  0.970  0.020  1.090
 ERG  C10  C19   single  1.541  0.020  1.541
 ERG  C11  C12   single  1.528  0.020  1.528
 ERG  C11  H111  single  0.970  0.020  1.090
 ERG  C11  H112  single  0.970  0.020  1.090
 ERG  C12  C13   single  1.527  0.020  1.527
 ERG  C12  H121  single  0.970  0.020  1.090
 ERG  C12  H122  single  0.970  0.020  1.090
 ERG  C13  C14   single  1.538  0.020  1.538
 ERG  C13  C17   single  1.545  0.020  1.545
 ERG  C13  C18   single  1.532  0.020  1.532
 ERG  C14  C15   single  1.522  0.020  1.522
 ERG  C14  H14   single  0.970  0.020  1.090
 ERG  C15  C16   single  1.542  0.020  1.542
 ERG  C15  H151  single  0.970  0.020  1.090
 ERG  C15  H152  single  0.970  0.020  1.090
 ERG  C16  C17   single  1.551  0.020  1.551
 ERG  C16  H161  single  0.970  0.020  1.090
 ERG  C16  H162  single  0.970  0.020  1.090
 ERG  C17  C20   single  1.537  0.020  1.537
 ERG  C17  H17   single  0.970  0.020  1.090
 ERG  C18  H181  single  0.970  0.020  1.090
 ERG  C18  H182  single  0.970  0.020  1.090
 ERG  C18  H183  single  0.970  0.020  1.090
 ERG  C19  H191  single  0.970  0.020  1.090
 ERG  C19  H192  single  0.970  0.020  1.090
 ERG  C19  H193  single  0.970  0.020  1.090
 ERG  C20  C21   single  1.530  0.020  1.530
 ERG  C20  C22   single  1.502  0.020  1.502
 ERG  C20  H20   single  0.970  0.020  1.090
 ERG  C21  H211  single  0.970  0.020  1.090
 ERG  C21  H212  single  0.970  0.020  1.090
 ERG  C21  H213  single  0.970  0.020  1.090
 ERG  C22  C23   double  1.328  0.020  1.328
 ERG  C22  H22   single  0.930  0.020  1.080
 ERG  C23  C24   single  1.501  0.020  1.501
 ERG  C23  H23   single  0.930  0.020  1.080
 ERG  C24  C25   single  1.541  0.020  1.541
 ERG  C24  C28   single  1.532  0.020  1.532
 ERG  C24  H24   single  0.970  0.020  1.090
 ERG  C25  C26   single  1.527  0.020  1.527
 ERG  C25  C27   single  1.526  0.020  1.526
 ERG  C25  H25   single  0.970  0.020  1.090
 ERG  C26  H261  single  0.970  0.020  1.090
 ERG  C26  H262  single  0.970  0.020  1.090
 ERG  C26  H263  single  0.970  0.020  1.090
 ERG  C27  H271  single  0.970  0.020  1.090
 ERG  C27  H272  single  0.970  0.020  1.090
 ERG  C27  H273  single  0.970  0.020  1.090
 ERG  C28  H281  single  0.970  0.020  1.090
 ERG  C28  H282  single  0.970  0.020  1.090
 ERG  C28  H283  single  0.970  0.020  1.090
 ERG  O1   HO1   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
 ERG  H12   C1   H11   106.26  3.000
 ERG  H12   C1   C10   109.59  3.000
 ERG  H11   C1   C10   108.41  3.000
 ERG  H12   C1   C2    109.33  3.000
 ERG  H11   C1   C2    108.04  3.000
 ERG  C10   C1   C2    114.85  3.000
 ERG  H22A  C2   H21   106.75  3.000
 ERG  H22A  C2   C3    109.43  3.000
 ERG  H21   C2   C3    110.21  3.000
 ERG  H22A  C2   C1    111.09  3.000
 ERG  H21   C2   C1    109.16  3.000
 ERG  C3    C2   C1    110.15  3.000
 ERG  H3    C3   O1    110.39  3.000
 ERG  H3    C3   C4    108.48  3.000
 ERG  O1    C3   C4    111.80  3.000
 ERG  H3    C3   C2    108.26  3.000
 ERG  O1    C3   C2    108.67  3.000
 ERG  C4    C3   C2    109.17  3.000
 ERG  H42   C4   H41   106.51  3.000
 ERG  H42   C4   C5    109.62  3.000
 ERG  H41   C4   C5    109.56  3.000
 ERG  H42   C4   C3    107.29  3.000
 ERG  H41   C4   C3    110.71  3.000
 ERG  C5    C4   C3    112.92  3.000
 ERG  C10   C5   C6    120.01  3.000
 ERG  C10   C5   C4    118.08  3.000
 ERG  C6    C5   C4    121.33  3.000
 ERG  H6    C6   C7    117.96  3.000
 ERG  H6    C6   C5    119.72  3.000
 ERG  C7    C6   C5    122.31  3.000
 ERG  H7    C7   C8    120.56  3.000
 ERG  H7    C7   C6    118.08  3.000
 ERG  C8    C7   C6    121.21  3.000
 ERG  C14   C8   C9    116.25  3.000
 ERG  C14   C8   C7    123.21  3.000
 ERG  C9    C8   C7    119.45  3.000
 ERG  H9    C9   C11   106.74  3.000
 ERG  H9    C9   C10   106.30  3.000
 ERG  C11   C9   C10   111.75  3.000
 ERG  H9    C9   C8    104.06  3.000
 ERG  C11   C9   C8    113.46  3.000
 ERG  C10   C9   C8    113.70  3.000
 ERG  C19   C10  C9    111.82  3.000
 ERG  C19   C10  C5    105.59  3.000
 ERG  C9    C10  C5    110.78  3.000
 ERG  C19   C10  C1    110.23  3.000
 ERG  C9    C10  C1    107.89  3.000
 ERG  C5    C10  C1    110.55  3.000
 ERG  H112  C11  H111  105.64  3.000
 ERG  H112  C11  C12   107.43  3.000
 ERG  H111  C11  C12   108.92  3.000
 ERG  H112  C11  C9    109.72  3.000
 ERG  H111  C11  C9    109.13  3.000
 ERG  C12   C11  C9    115.55  3.000
 ERG  H122  C12  H121  106.47  3.000
 ERG  H122  C12  C13   112.12  3.000
 ERG  H121  C12  C13   108.67  3.000
 ERG  H122  C12  C11   107.90  3.000
 ERG  H121  C12  C11   110.43  3.000
 ERG  C13   C12  C11   111.16  3.000
 ERG  C18   C13  C17   110.65  3.000
 ERG  C18   C13  C14   111.01  3.000
 ERG  C17   C13  C14   100.33  3.000
 ERG  C18   C13  C12   111.68  3.000
 ERG  C17   C13  C12   116.32  3.000
 ERG  C14   C13  C12   106.13  3.000
 ERG  H14   C14  C15   106.87  3.000
 ERG  H14   C14  C13   104.83  3.000
 ERG  C15   C14  C13   104.73  3.000
 ERG  H14   C14  C8    105.42  3.000
 ERG  C15   C14  C8    119.78  3.000
 ERG  C13   C14  C8    114.09  3.000
 ERG  H152  C15  H151  106.80  3.000
 ERG  H152  C15  C16   110.97  3.000
 ERG  H151  C15  C16   112.60  3.000
 ERG  H152  C15  C14   110.57  3.000
 ERG  H151  C15  C14   112.43  3.000
 ERG  C16   C15  C14   103.55  3.000
 ERG  H162  C16  H161  105.85  3.000
 ERG  H162  C16  C17   110.15  3.000
 ERG  H161  C16  C17   110.86  3.000
 ERG  H162  C16  C15   110.83  3.000
 ERG  H161  C16  C15   112.01  3.000
 ERG  C17   C16  C15   107.18  3.000
 ERG  H17   C17  C20   107.17  3.000
 ERG  H17   C17  C16   108.57  3.000
 ERG  C20   C17  C16   111.60  3.000
 ERG  H17   C17  C13   106.83  3.000
 ERG  C20   C17  C13   118.56  3.000
 ERG  C16   C17  C13   103.71  3.000
 ERG  H183  C18  H182  107.19  3.000
 ERG  H183  C18  H181  107.37  3.000
 ERG  H182  C18  H181  106.86  3.000
 ERG  H183  C18  C13   111.34  3.000
 ERG  H182  C18  C13   111.72  3.000
 ERG  H181  C18  C13   112.08  3.000
 ERG  H193  C19  H192  108.07  3.000
 ERG  H193  C19  H191  106.71  3.000
 ERG  H192  C19  H191  107.22  3.000
 ERG  H193  C19  C10   112.26  3.000
 ERG  H192  C19  C10   110.84  3.000
 ERG  H191  C19  C10   111.50  3.000
 ERG  H20   C20  C22   107.90  3.000
 ERG  H20   C20  C21   108.52  3.000
 ERG  C22   C20  C21   109.20  3.000
 ERG  H20   C20  C17   108.07  3.000
 ERG  C22   C20  C17   109.26  3.000
 ERG  C21   C20  C17   113.73  3.000
 ERG  H213  C21  H212  107.31  3.000
 ERG  H213  C21  H211  107.71  3.000
 ERG  H212  C21  H211  107.82  3.000
 ERG  H213  C21  C20   110.50  3.000
 ERG  H212  C21  C20   112.15  3.000
 ERG  H211  C21  C20   111.16  3.000
 ERG  H22   C22  C23   119.01  3.000
 ERG  H22   C22  C20   115.52  3.000
 ERG  C23   C22  C20   125.47  3.000
 ERG  H23   C23  C24   115.44  3.000
 ERG  H23   C23  C22   118.85  3.000
 ERG  C24   C23  C22   125.68  3.000
 ERG  H24   C24  C28   108.37  3.000
 ERG  H24   C24  C25   107.71  3.000
 ERG  C28   C24  C25   112.46  3.000
 ERG  H24   C24  C23   108.49  3.000
 ERG  C28   C24  C23   108.66  3.000
 ERG  C25   C24  C23   111.05  3.000
 ERG  H25   C25  C27   108.09  3.000
 ERG  H25   C25  C26   108.08  3.000
 ERG  C27   C25  C26   109.60  3.000
 ERG  H25   C25  C24   107.34  3.000
 ERG  C27   C25  C24   111.29  3.000
 ERG  C26   C25  C24   112.29  3.000
 ERG  H263  C26  H262  107.76  3.000
 ERG  H263  C26  H261  107.49  3.000
 ERG  H262  C26  H261  107.24  3.000
 ERG  H263  C26  C25   110.79  3.000
 ERG  H262  C26  C25   112.73  3.000
 ERG  H261  C26  C25   110.62  3.000
 ERG  H273  C27  H272  107.90  3.000
 ERG  H273  C27  H271  107.58  3.000
 ERG  H272  C27  H271  107.41  3.000
 ERG  H273  C27  C25   110.86  3.000
 ERG  H272  C27  C25   112.14  3.000
 ERG  H271  C27  C25   110.76  3.000
 ERG  H283  C28  H282  107.67  3.000
 ERG  H283  C28  H281  107.71  3.000
 ERG  H282  C28  H281  107.57  3.000
 ERG  H283  C28  C24   112.31  3.000
 ERG  H282  C28  C24   110.47  3.000
 ERG  H281  C28  C24   110.92  3.000
 ERG  HO1   O1   C3    108.18  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
 ERG  Var_01  C10   C1   C2   C3    -56.98  30.0  1
 ERG  Var_02  C6    C5   C4   C3   -142.64  30.0  1
 ERG  Var_03  C7    C6   C5   C4   -175.35  30.0  1
 ERG  Var_04  C8    C7   C6   C5    -12.20  30.0  1
 ERG  Var_05  C9    C8   C7   C6     -1.06  30.0  1
 ERG  Var_06  C13   C12  C11  C9    -52.20  30.0  1
 ERG  Var_07  C17   C16  C15  C14     8.81  30.0  1
 ERG  Var_08  C24   C23  C22  C20   178.01   0.0  2
 ERG  Var_09  H261  C26  C25  C24   177.05  30.0  3
 ERG  Var_10  H271  C27  C25  C24   -62.26  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
 ERG  chir_01  C3   C2   C4   O1   negativ
 ERG  chir_02  C9   C8   C10  C11  negativ
 ERG  chir_03  C10  C9   C5   C1   positiv
 ERG  chir_04  C13  C17  C14  C12  positiv
 ERG  chir_05  C14  C8   C13  C15  negativ
 ERG  chir_06  C17  C13  C16  C20  positiv
 ERG  chir_07  C20  C17  C21  C22  positiv
 ERG  chir_08  C24  C28  C25  C23  positiv

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
 ERG  plan-1  C20  0.020
 ERG  plan-1  C22  0.020
 ERG  plan-1  C23  0.020
 ERG  plan-1  C24  0.020
 ERG  plan-1  H22  0.020
 ERG  plan-1  H23  0.020

