# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 12:13:01 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: (3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=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
 2DC  2DC  (3alpha,8alpha,22R)-cholest-5-ene-3,20,22-triol  ligand  76  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2DC
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
 2DC  C1    C  CH2   0  -0.434  -4.6626   1.6385  -0.9371
 2DC  O1    O  OH1   0  -0.678  -8.2312   0.6450  -1.3671
 2DC  C2    C  CH2   0  -0.465  -6.1791   1.7829  -0.9734
 2DC  O2    O  OH1   0  -0.690   3.2788  -0.0362   2.0038
 2DC  C3    C  CH1   0   0.090  -6.8304   0.4622  -1.3312
 2DC  O3    O  OH1   0  -0.663   4.4385  -1.6670   0.1935
 2DC  C4    C  CH2   0  -0.550  -6.4190  -0.5981  -0.3141
 2DC  C5    C  C     0   0.206  -4.9226  -0.7267  -0.2034
 2DC  C6    C  C1    0  -0.327  -4.3386  -1.9208  -0.2954
 2DC  C7    C  CH2   0  -0.451  -2.8747  -2.1735  -0.1465
 2DC  C8    C  CH1   0  -0.239  -2.1133  -0.9665   0.3917
 2DC  C9    C  CH1   0  -0.182  -2.6372   0.3149  -0.2700
 2DC  C10   C  CT    0  -0.127  -4.1384   0.5554   0.0290
 2DC  C11   C  CH2   0  -0.446  -1.7526   1.5268   0.0410
 2DC  C12   C  CH2   0  -0.411  -0.2587   1.2873  -0.1947
 2DC  C13   C  CT    0  -0.060   0.2495   0.0662   0.5783
 2DC  C14   C  CH1   0  -0.180  -0.6256  -1.1167   0.1232
 2DC  C15   C  CH2   0  -0.447   0.0756  -2.3400   0.6913
 2DC  C16   C  CH2   0  -0.419   1.5702  -1.9868   0.5827
 2DC  C17   C  CH1   0  -0.201   1.6531  -0.4874   0.1837
 2DC  C18   C  CH3   0  -0.725   0.1394   0.2946   2.0904
 2DC  C19   C  CH3   0  -0.671  -4.3616   1.0025   1.4832
 2DC  C20   C  CT    0   0.183   2.9545   0.2311   0.6464
 2DC  C21   C  CH3   0  -0.708   2.8497   1.7412   0.4338
 2DC  C22   C  CH1   0   0.074   4.1668  -0.3270  -0.1562
 2DC  C23   C  CH2   0  -0.479   5.4412   0.5168  -0.0525
 2DC  C24   C  CH2   0  -0.385   6.6319  -0.1287  -0.7556
 2DC  C25   C  CH1   0  -0.233   7.8409   0.7967  -0.9062
 2DC  C26   C  CH3   0  -0.658   8.3957   1.2451   0.4423
 2DC  C27   C  CH3   0  -0.651   8.9291   0.1114  -1.7274
 2DC  H1    H  HCH2  0   0.221  -4.3079   1.4047  -1.9476
 2DC  H1A   H  HCH2  0   0.237  -4.2216   2.6024  -0.6741
 2DC  HO1   H  HOH1  0   0.446  -8.6361  -0.1895  -1.6234
 2DC  H2    H  HCH2  0   0.220  -6.5575   2.1258  -0.0041
 2DC  H2A   H  HCH2  0   0.237  -6.4506   2.5480  -1.7058
 2DC  HO2   H  HOH1  0   0.454   2.5870   0.3130   2.5728
 2DC  H3    H  HCH1  0   0.189  -6.4599   0.1512  -2.3210
 2DC  HO3   H  HOH1  0   0.439   4.5288  -1.7036   1.1522
 2DC  H4    H  HCH2  0   0.229  -6.8510  -0.3169   0.6542
 2DC  H4A   H  HCH2  0   0.240  -6.8526  -1.5671  -0.5800
 2DC  H6    H  H     0   0.220  -4.9618  -2.7918  -0.4825
 2DC  H7    H  HCH2  0   0.237  -2.7235  -3.0368   0.5090
 2DC  H7A   H  HCH2  0   0.222  -2.4553  -2.4707  -1.1171
 2DC  H8    H  HCH1  0   0.214  -2.2782  -0.9144   1.4744
 2DC  H9    H  HCH1  0   0.204  -2.5637   0.1431  -1.3548
 2DC  H11   H  HCH2  0   0.234  -2.0636   2.3749  -0.5745
 2DC  H11A  H  HCH2  0   0.221  -1.8987   1.8476   1.0754
 2DC  H12   H  HCH2  0   0.210  -0.0757   1.1266  -1.2638
 2DC  H12A  H  HCH2  0   0.226   0.2730   2.2004   0.0739
 2DC  H14   H  HCH1  0   0.206  -0.5161  -1.1636  -0.9721
 2DC  H15   H  HCH2  0   0.213  -0.2205  -2.5031   1.7318
 2DC  H15A  H  HCH2  0   0.228  -0.1763  -3.2538   0.1498
 2DC  H16   H  HCH2  0   0.215   2.0753  -2.1708   1.5306
 2DC  H16A  H  HCH2  0   0.228   2.0664  -2.6103  -0.1579
 2DC  H17   H  HCH1  0   0.216   1.6766  -0.4311  -0.9126
 2DC  H18   H  HCH3  0   0.246  -0.8909   0.4371   2.4147
 2DC  H18A  H  HCH3  0   0.239   0.5288  -0.5466   2.6660
 2DC  H18B  H  HCH3  0   0.229   0.6747   1.1947   2.4016
 2DC  H19   H  HCH3  0   0.233  -5.4195   1.0175   1.7467
 2DC  H19A  H  HCH3  0   0.232  -3.8694   0.3278   2.1857
 2DC  H19B  H  HCH3  0   0.228  -3.9786   2.0082   1.6613
 2DC  H21   H  HCH3  0   0.250   3.7528   2.2512   0.7650
 2DC  H21A  H  HCH3  0   0.226   2.6852   1.9891  -0.6162
 2DC  H21B  H  HCH3  0   0.240   2.0244   2.1653   1.0036
 2DC  H22   H  HCH1  0   0.219   3.8713  -0.3492  -1.2113
 2DC  H23   H  HCH2  0   0.221   5.2654   1.4915  -0.5148
 2DC  H23A  H  HCH2  0   0.222   5.6776   0.7132   0.9977
 2DC  H24   H  HCH2  0   0.207   6.9421  -1.0336  -0.2249
 2DC  H24A  H  HCH2  0   0.209   6.3195  -0.4538  -1.7550
 2DC  H25   H  HCH1  0   0.207   7.5144   1.6904  -1.4529
 2DC  H26   H  HCH3  0   0.227   7.6574   1.7890   1.0326
 2DC  H26A  H  HCH3  0   0.210   8.7239   0.3847   1.0319
 2DC  H26B  H  HCH3  0   0.224   9.2574   1.9023   0.3125
 2DC  H27   H  HCH3  0   0.222   8.5652  -0.1679  -2.7180
 2DC  H27A  H  HCH3  0   0.222   9.7979   0.7586  -1.8608
 2DC  H27B  H  HCH3  0   0.211   9.2694  -0.8006  -1.2307

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
 2DC  C1   C2    single  1.524  0.020  1.524
 2DC  C1   C10   single  1.543  0.020  1.543
 2DC  O1   C3    single  1.413  0.020  1.413
 2DC  C2   C3    single  1.515  0.020  1.515
 2DC  O2   C20   single  1.421  0.020  1.421
 2DC  C3   C4    single  1.526  0.020  1.526
 2DC  O3   C22   single  1.411  0.020  1.411
 2DC  C4   C5    single  1.506  0.020  1.506
 2DC  C5   C6    double  1.332  0.020  1.332
 2DC  C5   C10   single  1.521  0.020  1.521
 2DC  C6   C7    single  1.493  0.020  1.493
 2DC  C7   C8    single  1.525  0.020  1.525
 2DC  C8   C9    single  1.534  0.020  1.534
 2DC  C8   C14   single  1.519  0.020  1.519
 2DC  C9   C10   single  1.550  0.020  1.550
 2DC  C9   C11   single  1.532  0.020  1.532
 2DC  C10  C19   single  1.538  0.020  1.538
 2DC  C11  C12   single  1.531  0.020  1.531
 2DC  C12  C13   single  1.532  0.020  1.532
 2DC  C13  C14   single  1.540  0.020  1.540
 2DC  C13  C17   single  1.560  0.020  1.560
 2DC  C13  C18   single  1.533  0.020  1.533
 2DC  C14  C15   single  1.520  0.020  1.520
 2DC  C15  C16   single  1.540  0.020  1.540
 2DC  C16  C17   single  1.554  0.020  1.554
 2DC  C17  C20   single  1.557  0.020  1.557
 2DC  C20  C21   single  1.529  0.020  1.529
 2DC  C20  C22   single  1.557  0.020  1.557
 2DC  C22  C23   single  1.532  0.020  1.532
 2DC  C23  C24   single  1.526  0.020  1.526
 2DC  C24  C25   single  1.530  0.020  1.530
 2DC  C25  C26   single  1.526  0.020  1.526
 2DC  C25  C27   single  1.526  0.020  1.526
 2DC  C1   H1    single  0.970  0.020  1.090
 2DC  C1   H1A   single  0.970  0.020  1.090
 2DC  O1   HO1   single  0.850  0.020  0.980
 2DC  C2   H2    single  0.970  0.020  1.090
 2DC  C2   H2A   single  0.970  0.020  1.090
 2DC  O2   HO2   single  0.850  0.020  0.980
 2DC  C3   H3    single  0.970  0.020  1.090
 2DC  O3   HO3   single  0.850  0.020  0.980
 2DC  C4   H4    single  0.970  0.020  1.090
 2DC  C4   H4A   single  0.970  0.020  1.090
 2DC  C6   H6    single  0.930  0.020  1.080
 2DC  C7   H7    single  0.970  0.020  1.090
 2DC  C7   H7A   single  0.970  0.020  1.090
 2DC  C8   H8    single  0.970  0.020  1.090
 2DC  C9   H9    single  0.970  0.020  1.090
 2DC  C11  H11   single  0.970  0.020  1.090
 2DC  C11  H11A  single  0.970  0.020  1.090
 2DC  C12  H12   single  0.970  0.020  1.090
 2DC  C12  H12A  single  0.970  0.020  1.090
 2DC  C14  H14   single  0.970  0.020  1.090
 2DC  C15  H15   single  0.970  0.020  1.090
 2DC  C15  H15A  single  0.970  0.020  1.090
 2DC  C16  H16   single  0.970  0.020  1.090
 2DC  C16  H16A  single  0.970  0.020  1.090
 2DC  C17  H17   single  0.970  0.020  1.090
 2DC  C18  H18   single  0.970  0.020  1.090
 2DC  C18  H18A  single  0.970  0.020  1.090
 2DC  C18  H18B  single  0.970  0.020  1.090
 2DC  C19  H19   single  0.970  0.020  1.090
 2DC  C19  H19A  single  0.970  0.020  1.090
 2DC  C19  H19B  single  0.970  0.020  1.090
 2DC  C21  H21   single  0.970  0.020  1.090
 2DC  C21  H21A  single  0.970  0.020  1.090
 2DC  C21  H21B  single  0.970  0.020  1.090
 2DC  C22  H22   single  0.970  0.020  1.090
 2DC  C23  H23   single  0.970  0.020  1.090
 2DC  C23  H23A  single  0.970  0.020  1.090
 2DC  C24  H24   single  0.970  0.020  1.090
 2DC  C24  H24A  single  0.970  0.020  1.090
 2DC  C25  H25   single  0.970  0.020  1.090
 2DC  C26  H26   single  0.970  0.020  1.090
 2DC  C26  H26A  single  0.970  0.020  1.090
 2DC  C26  H26B  single  0.970  0.020  1.090
 2DC  C27  H27   single  0.970  0.020  1.090
 2DC  C27  H27A  single  0.970  0.020  1.090
 2DC  C27  H27B  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
 2DC  H1A   C1   H1    106.24  3.000
 2DC  H1A   C1   C10   109.36  3.000
 2DC  H1    C1   C10   108.51  3.000
 2DC  H1A   C1   C2    108.90  3.000
 2DC  H1    C1   C2    108.68  3.000
 2DC  C10   C1   C2    114.80  3.000
 2DC  HO1   O1   C3    108.16  3.000
 2DC  H2A   C2   H2    106.73  3.000
 2DC  H2A   C2   C3    110.18  3.000
 2DC  H2    C2   C3    109.47  3.000
 2DC  H2A   C2   C1    109.23  3.000
 2DC  H2    C2   C1    110.64  3.000
 2DC  C3    C2   C1    110.53  3.000
 2DC  HO2   O2   C20   109.44  3.000
 2DC  H3    C3   C4    108.18  3.000
 2DC  H3    C3   C2    108.28  3.000
 2DC  C4    C3   C2    109.41  3.000
 2DC  H3    C3   O1    110.31  3.000
 2DC  C4    C3   O1    111.97  3.000
 2DC  C2    C3   O1    108.62  3.000
 2DC  HO3   O3   C22   107.49  3.000
 2DC  H4A   C4   H4    106.58  3.000
 2DC  H4A   C4   C5    109.63  3.000
 2DC  H4    C4   C5    110.39  3.000
 2DC  H4A   C4   C3    110.27  3.000
 2DC  H4    C4   C3    107.71  3.000
 2DC  C5    C4   C3    112.10  3.000
 2DC  C10   C5   C6    122.69  3.000
 2DC  C10   C5   C4    116.84  3.000
 2DC  C6    C5   C4    120.47  3.000
 2DC  H6    C6   C7    116.33  3.000
 2DC  H6    C6   C5    118.59  3.000
 2DC  C7    C6   C5    125.07  3.000
 2DC  H7A   C7   H7    105.25  3.000
 2DC  H7A   C7   C8    109.60  3.000
 2DC  H7    C7   C8    110.11  3.000
 2DC  H7A   C7   C6    109.40  3.000
 2DC  H7    C7   C6    109.19  3.000
 2DC  C8    C7   C6    113.00  3.000
 2DC  H8    C8   C14   109.06  3.000
 2DC  H8    C8   C9    109.56  3.000
 2DC  C14   C8   C9    109.92  3.000
 2DC  H8    C8   C7    108.12  3.000
 2DC  C14   C8   C7    110.38  3.000
 2DC  C9    C8   C7    109.77  3.000
 2DC  H9    C9   C11   106.55  3.000
 2DC  H9    C9   C10   106.20  3.000
 2DC  C11   C9   C10   113.41  3.000
 2DC  H9    C9   C8    105.78  3.000
 2DC  C11   C9   C8    112.08  3.000
 2DC  C10   C9   C8    112.16  3.000
 2DC  C19   C10  C9    111.60  3.000
 2DC  C19   C10  C5    108.35  3.000
 2DC  C9    C10  C5    109.83  3.000
 2DC  C19   C10  C1    109.80  3.000
 2DC  C9    C10  C1    108.50  3.000
 2DC  C5    C10  C1    108.72  3.000
 2DC  H11A  C11  H11   105.49  3.000
 2DC  H11A  C11  C12   108.78  3.000
 2DC  H11   C11  C12   108.19  3.000
 2DC  H11A  C11  C9    110.31  3.000
 2DC  H11   C11  C9    109.59  3.000
 2DC  C12   C11  C9    114.10  3.000
 2DC  H12A  C12  H12   106.35  3.000
 2DC  H12A  C12  C13   112.42  3.000
 2DC  H12   C12  C13   108.65  3.000
 2DC  H12A  C12  C11   107.87  3.000
 2DC  H12   C12  C11   109.62  3.000
 2DC  C13   C12  C11   111.76  3.000
 2DC  C18   C13  C17   111.54  3.000
 2DC  C18   C13  C14   111.41  3.000
 2DC  C17   C13  C14    99.43  3.000
 2DC  C18   C13  C12   110.80  3.000
 2DC  C17   C13  C12   116.99  3.000
 2DC  C14   C13  C12   105.93  3.000
 2DC  H14   C14  C15   106.94  3.000
 2DC  H14   C14  C13   105.67  3.000
 2DC  C15   C14  C13   104.21  3.000
 2DC  H14   C14  C8    106.09  3.000
 2DC  C15   C14  C8    117.72  3.000
 2DC  C13   C14  C8    115.36  3.000
 2DC  H15A  C15  H15   106.53  3.000
 2DC  H15A  C15  C16   112.40  3.000
 2DC  H15   C15  C16   111.35  3.000
 2DC  H15A  C15  C14   112.44  3.000
 2DC  H15   C15  C14   110.52  3.000
 2DC  C16   C15  C14   103.70  3.000
 2DC  H16A  C16  H16   106.49  3.000
 2DC  H16A  C16  C17   110.73  3.000
 2DC  H16   C16  C17   111.19  3.000
 2DC  H16A  C16  C15   111.06  3.000
 2DC  H16   C16  C15   110.48  3.000
 2DC  C17   C16  C15   106.94  3.000
 2DC  H17   C17  C20   104.78  3.000
 2DC  H17   C17  C16   107.88  3.000
 2DC  C20   C17  C16   114.44  3.000
 2DC  H17   C17  C13   104.70  3.000
 2DC  C20   C17  C13   120.88  3.000
 2DC  C16   C17  C13   103.27  3.000
 2DC  H18B  C18  H18A  108.06  3.000
 2DC  H18B  C18  H18   105.71  3.000
 2DC  H18A  C18  H18   106.34  3.000
 2DC  H18B  C18  C13   111.62  3.000
 2DC  H18A  C18  C13   112.32  3.000
 2DC  H18   C18  C13   112.39  3.000
 2DC  H19B  C19  H19A  107.85  3.000
 2DC  H19B  C19  H19   106.77  3.000
 2DC  H19A  C19  H19   106.89  3.000
 2DC  H19B  C19  C10   111.81  3.000
 2DC  H19A  C19  C10   111.32  3.000
 2DC  H19   C19  C10   111.92  3.000
 2DC  C22   C20  C21   109.62  3.000
 2DC  C22   C20  C17   109.40  3.000
 2DC  C21   C20  C17   110.94  3.000
 2DC  C22   C20  O2    104.31  3.000
 2DC  C21   C20  O2    109.53  3.000
 2DC  C17   C20  O2    112.82  3.000
 2DC  H21B  C21  H21A  107.50  3.000
 2DC  H21B  C21  H21   106.68  3.000
 2DC  H21A  C21  H21   108.14  3.000
 2DC  H21B  C21  C20   111.34  3.000
 2DC  H21A  C21  C20   111.63  3.000
 2DC  H21   C21  C20   111.32  3.000
 2DC  H22   C22  C23   107.49  3.000
 2DC  H22   C22  C20   107.07  3.000
 2DC  C23   C22  C20   114.54  3.000
 2DC  H22   C22  O3    105.74  3.000
 2DC  C23   C22  O3    110.24  3.000
 2DC  C20   C22  O3    111.25  3.000
 2DC  H23A  C23  H23   106.29  3.000
 2DC  H23A  C23  C24   110.46  3.000
 2DC  H23   C23  C24   107.93  3.000
 2DC  H23A  C23  C22   110.09  3.000
 2DC  H23   C23  C22   109.19  3.000
 2DC  C24   C23  C22   112.64  3.000
 2DC  H24A  C24  H24   106.13  3.000
 2DC  H24A  C24  C25   108.35  3.000
 2DC  H24   C24  C25   108.90  3.000
 2DC  H24A  C24  C23   108.85  3.000
 2DC  H24   C24  C23   110.34  3.000
 2DC  C25   C24  C23   113.96  3.000
 2DC  H25   C25  C27   108.05  3.000
 2DC  H25   C25  C26   108.01  3.000
 2DC  C27   C25  C26   110.39  3.000
 2DC  H25   C25  C24   107.85  3.000
 2DC  C27   C25  C24   110.17  3.000
 2DC  C26   C25  C24   112.22  3.000
 2DC  H26B  C26  H26A  107.52  3.000
 2DC  H26B  C26  H26   107.37  3.000
 2DC  H26A  C26  H26   107.69  3.000
 2DC  H26B  C26  C25   111.03  3.000
 2DC  H26A  C26  C25   110.76  3.000
 2DC  H26   C26  C25   112.26  3.000
 2DC  H27B  C27  H27A  107.61  3.000
 2DC  H27B  C27  H27   107.62  3.000
 2DC  H27A  C27  H27   107.83  3.000
 2DC  H27B  C27  C25   110.62  3.000
 2DC  H27A  C27  C25   111.54  3.000
 2DC  H27   C27  C25   111.44  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
 2DC  Var_01  C10  C1   C2   C3    -56.84  30.0  1
 2DC  Var_02  C6   C5   C4   C3   -129.15  30.0  1
 2DC  Var_03  C7   C6   C5   C4   -177.42  30.0  1
 2DC  Var_04  C8   C7   C6   C5     11.12  30.0  1
 2DC  Var_05  C13  C12  C11  C9    -54.87  30.0  1
 2DC  Var_06  C17  C16  C15  C14     9.42  30.0  1
 2DC  Var_07  C25  C24  C23  C22   168.87  30.0  3
 2DC  Var_08  C26  C25  C24  C23    61.67  30.0  3
 2DC  Var_09  H26  C26  C25  C24   -59.89  30.0  3
 2DC  Var_10  H27  C27  C25  C24    58.62  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
 2DC  chir_01  C3   O1   C2   C4   negativ
 2DC  chir_02  C8   C7   C9   C14  positiv
 2DC  chir_03  C9   C11  C10  C8   positiv
 2DC  chir_04  C10  C9   C5   C1   positiv
 2DC  chir_05  C13  C17  C14  C12  positiv
 2DC  chir_06  C14  C8   C13  C15  negativ
 2DC  chir_07  C17  C13  C16  C20  positiv
 2DC  chir_08  C20  C22  C21  C17  negativ
 2DC  chir_09  C22  O3   C20  C23  negativ

