# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul  3 01:10:10 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: (3alpha,5alpha,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxychol-1-en-24-amide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C=C[C@]4(C)[C@H]3C[C@H](O)[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
 UHH  UHH  (3alpha,5alpha,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxychol-1-en-24-amide  ligand  68  29  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UHH
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
 UHH  C1    C  C1    0  -0.151   1.1740  -0.2472    0.1740
 UHH  C2    C  CT    0  -0.112   2.1457   0.8417   -0.2108
 UHH  C3    C  CH2   0  -0.462   0.9295   1.2177   -2.4494
 UHH  C4    C  CH1   0   0.069   1.0037   1.3060   -3.9793
 UHH  C5    C  CT    0  -0.090   2.0688   2.3340   -4.4058
 UHH  C6    C  CH1   0  -0.203   3.4024   1.9398   -3.7394
 UHH  C7    C  CH2   0  -0.444   4.4203   2.8575   -4.4017
 UHH  C8    C  CH2   0  -0.450   3.9150   2.9734   -5.8521
 UHH  C9    C  CH1   0  -0.161   2.4946   2.3457   -5.8963
 UHH  C10   C  CH3   0  -0.696   1.6089   3.7375   -3.9911
 UHH  C11   C  CH3   0  -0.675   1.6031   2.1548    0.3750
 UHH  C12   C  C1    0  -0.282   1.4987  -1.4013    0.7488
 UHH  C13   C  CH1   0   0.041   2.9058  -1.7927    1.0816
 UHH  C14   C  CH2   0  -0.478   3.8833  -0.9463    0.2818
 UHH  C15   C  CH1   0  -0.224   3.5239   0.5334    0.4182
 UHH  C16   C  CH2   0  -0.484   4.6086   1.4816   -0.0896
 UHH  C17   C  CH1   0   0.069   4.7162   1.5760   -1.6060
 UHH  C18   C  CH1   0  -0.254   3.3559   1.8987   -2.2184
 UHH  C19   C  CH1   0  -0.205   2.2667   0.9125   -1.7617
 UHH  C20   C  CH1   0  -0.234   1.5886   3.0359   -6.9269
 UHH  C21   C  CH3   0  -0.676   0.1627   2.4897   -6.9298
 UHH  C22   C  CH2   0  -0.405   2.2255   2.9116   -8.3192
 UHH  C23   C  CH2   0  -0.594   1.5043   3.7038   -9.3990
 UHH  C24   C  C     0   0.529   2.2377   3.7394  -10.7258
 UHH  N1    N  NH2   0  -0.807   1.6397   4.4836  -11.6716
 UHH  O1    O  O     0  -0.496   3.2836   3.1383  -10.9272
 UHH  O2    O  OH1   0  -0.680   3.0394  -3.1789    0.8225
 UHH  O3    O  OH1   0  -0.669   5.2087   0.3865   -2.1930
 UHH  O4    O  OH1   0  -0.674   1.1840   0.0298   -4.5634
 UHH  H1    H  H     0   0.239   0.1229  -0.0426   -0.0075
 UHH  H31   H  HCH2  0   0.239   0.1931   0.4487   -2.2017
 UHH  H32   H  HCH2  0   0.229   0.5174   2.1582   -2.0755
 UHH  H4    H  HCH1  0   0.223   0.0211   1.6312   -4.3285
 UHH  H6    H  HCH1  0   0.211   3.6377   0.9242   -4.0882
 UHH  H71   H  HCH2  0   0.232   5.4362   2.4651   -4.3426
 UHH  H72   H  HCH2  0   0.217   4.4312   3.8342   -3.9107
 UHH  H81   H  HCH2  0   0.219   3.8833   4.0182   -6.1718
 UHH  H82   H  HCH2  0   0.231   4.5864   2.4646   -6.5448
 UHH  H9    H  HCH1  0   0.210   2.5936   1.3008   -6.2128
 UHH  H101  H  HCH3  0   0.236   1.6032   3.8858   -2.9121
 UHH  H102  H  HCH3  0   0.238   2.2424   4.5167   -4.4169
 UHH  H103  H  HCH3  0   0.232   0.5938   3.9314   -4.3424
 UHH  H111  H  HCH3  0   0.235   1.6087   2.1077    1.4655
 UHH  H112  H  HCH3  0   0.233   2.1946   3.0231    0.0818
 UHH  H113  H  HCH3  0   0.233   0.5740   2.3414    0.0671
 UHH  H12   H  H     0   0.239   0.7147  -2.0991    1.0284
 UHH  H13   H  HCH1  0   0.204   3.0720  -1.5993    2.1540
 UHH  H141  H  HCH2  0   0.226   4.9034  -1.1151    0.6421
 UHH  H142  H  HCH2  0   0.232   3.8582  -1.2689   -0.7602
 UHH  H15   H  HCH1  0   0.225   3.4229   0.7271    1.4950
 UHH  H161  H  HCH2  0   0.234   4.4132   2.4893    0.2900
 UHH  H162  H  HCH2  0   0.235   5.5766   1.1947    0.3370
 UHH  H17   H  HCH1  0   0.209   5.3958   2.4103   -1.8374
 UHH  H18   H  HCH1  0   0.222   3.1027   2.9016   -1.8528
 UHH  H19   H  HCH1  0   0.219   2.5785  -0.0881   -2.0887
 UHH  H20   H  HCH1  0   0.205   1.5448   4.1064   -6.6858
 UHH  H211  H  HCH3  0   0.215   0.1560   1.4032   -7.0408
 UHH  H212  H  HCH3  0   0.234  -0.4267   2.9077   -7.7469
 UHH  H213  H  HCH3  0   0.228  -0.3701   2.7350   -6.0126
 UHH  H221  H  HCH2  0   0.214   2.2695   1.8538   -8.5988
 UHH  H222  H  HCH2  0   0.240   3.2589   3.2575   -8.2715
 UHH  H231  H  HCH2  0   0.260   1.3416   4.7340   -9.0642
 UHH  H232  H  HCH2  0   0.267   0.5069   3.2987   -9.5905
 UHH  HN11  H  HNH2  0   0.403   0.7711   4.9604  -11.5023
 UHH  HN12  H  HNH2  0   0.395   2.0328   4.5501  -12.5959
 UHH  HO2   H  HOH1  0   0.448   3.9133  -3.4519    1.1190
 UHH  HO3   H  HOH1  0   0.446   6.0197   0.1416   -1.7373
 UHH  HO4   H  HOH1  0   0.440   2.0132  -0.3463   -4.2527

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
 UHH  C1   C12   double  1.330  0.020  1.330
 UHH  C1   C2    single  1.509  0.020  1.509
 UHH  C1   H1    single  0.930  0.020  1.080
 UHH  C2   C11   single  1.537  0.020  1.537
 UHH  C2   C15   single  1.546  0.020  1.546
 UHH  C2   C19   single  1.557  0.020  1.557
 UHH  C3   C19   single  1.534  0.020  1.534
 UHH  C3   C4    single  1.534  0.020  1.534
 UHH  C3   H31   single  0.970  0.020  1.090
 UHH  C3   H32   single  0.970  0.020  1.090
 UHH  C4   O4    single  1.415  0.020  1.415
 UHH  C4   C5    single  1.540  0.020  1.540
 UHH  C4   H4    single  0.970  0.020  1.090
 UHH  C5   C10   single  1.534  0.020  1.534
 UHH  C5   C6    single  1.542  0.020  1.542
 UHH  C5   C9    single  1.550  0.020  1.550
 UHH  C6   C18   single  1.522  0.020  1.522
 UHH  C6   C7    single  1.522  0.020  1.522
 UHH  C6   H6    single  0.970  0.020  1.090
 UHH  C7   C8    single  1.540  0.020  1.540
 UHH  C7   H71   single  0.970  0.020  1.090
 UHH  C7   H72   single  0.970  0.020  1.090
 UHH  C8   C9    single  1.553  0.020  1.553
 UHH  C8   H81   single  0.970  0.020  1.090
 UHH  C8   H82   single  0.970  0.020  1.090
 UHH  C9   C20   single  1.536  0.020  1.536
 UHH  C9   H9    single  0.970  0.020  1.090
 UHH  C10  H101  single  0.970  0.020  1.090
 UHH  C10  H102  single  0.970  0.020  1.090
 UHH  C10  H103  single  0.970  0.020  1.090
 UHH  C11  H111  single  0.970  0.020  1.090
 UHH  C11  H112  single  0.970  0.020  1.090
 UHH  C11  H113  single  0.970  0.020  1.090
 UHH  C12  C13   single  1.498  0.020  1.498
 UHH  C12  H12   single  0.930  0.020  1.080
 UHH  C13  O2    single  1.416  0.020  1.416
 UHH  C13  C14   single  1.520  0.020  1.520
 UHH  C13  H13   single  0.970  0.020  1.090
 UHH  C14  C15   single  1.529  0.020  1.529
 UHH  C14  H141  single  0.970  0.020  1.090
 UHH  C14  H142  single  0.970  0.020  1.090
 UHH  C15  C16   single  1.528  0.020  1.528
 UHH  C15  H15   single  0.970  0.020  1.090
 UHH  C16  C17   single  1.523  0.020  1.523
 UHH  C16  H161  single  0.970  0.020  1.090
 UHH  C16  H162  single  0.970  0.020  1.090
 UHH  C17  C18   single  1.526  0.020  1.526
 UHH  C17  O3    single  1.415  0.020  1.415
 UHH  C17  H17   single  0.970  0.020  1.090
 UHH  C18  C19   single  1.539  0.020  1.539
 UHH  C18  H18   single  0.970  0.020  1.090
 UHH  C19  H19   single  0.970  0.020  1.090
 UHH  C20  C21   single  1.527  0.020  1.527
 UHH  C20  C22   single  1.536  0.020  1.536
 UHH  C20  H20   single  0.970  0.020  1.090
 UHH  C21  H211  single  0.970  0.020  1.090
 UHH  C21  H212  single  0.970  0.020  1.090
 UHH  C21  H213  single  0.970  0.020  1.090
 UHH  C22  C23   single  1.521  0.020  1.521
 UHH  C22  H221  single  0.970  0.020  1.090
 UHH  C22  H222  single  0.970  0.020  1.090
 UHH  C23  C24   single  1.516  0.020  1.516
 UHH  C23  H231  single  0.970  0.020  1.090
 UHH  C23  H232  single  0.970  0.020  1.090
 UHH  C24  O1    double  1.223  0.020  1.223
 UHH  C24  N1    single  1.344  0.020  1.344
 UHH  N1   HN11  single  0.860  0.020  1.020
 UHH  N1   HN12  single  0.860  0.020  1.020
 UHH  O2   HO2   single  0.850  0.020  0.980
 UHH  O3   HO3   single  0.850  0.020  0.980
 UHH  O4   HO4   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
 UHH  H1    C1   C12   118.17  3.000
 UHH  H1    C1   C2    116.39  3.000
 UHH  C12   C1   C2    125.40  3.000
 UHH  C19   C2   C15   110.18  3.000
 UHH  C19   C2   C11   111.61  3.000
 UHH  C15   C2   C11   109.27  3.000
 UHH  C19   C2   C1    109.68  3.000
 UHH  C15   C2   C1    109.04  3.000
 UHH  C11   C2   C1    106.98  3.000
 UHH  H32   C3   H31   105.89  3.000
 UHH  H32   C3   C19   110.28  3.000
 UHH  H31   C3   C19   110.22  3.000
 UHH  H32   C3   C4    108.06  3.000
 UHH  H31   C3   C4    107.40  3.000
 UHH  C19   C3   C4    114.60  3.000
 UHH  H4    C4   O4    104.54  3.000
 UHH  H4    C4   C5    109.56  3.000
 UHH  O4    C4   C5    113.54  3.000
 UHH  H4    C4   C3    107.00  3.000
 UHH  C5    C4   C3    110.36  3.000
 UHH  O4    C4   C3    111.47  3.000
 UHH  C10   C5   C9    109.59  3.000
 UHH  C9    C5   C6    100.36  3.000
 UHH  C10   C5   C6    112.10  3.000
 UHH  C9    C5   C4    117.47  3.000
 UHH  C6    C5   C4    107.92  3.000
 UHH  C10   C5   C4    109.18  3.000
 UHH  H6    C6   C18   107.38  3.000
 UHH  H6    C6   C7    106.01  3.000
 UHH  C18   C6   C7    118.13  3.000
 UHH  H6    C6   C5    106.51  3.000
 UHH  C7    C6   C5    103.66  3.000
 UHH  C18   C6   C5    114.35  3.000
 UHH  H72   C7   H71   106.72  3.000
 UHH  H72   C7   C8    111.04  3.000
 UHH  H71   C7   C8    112.56  3.000
 UHH  H72   C7   C6    110.48  3.000
 UHH  H71   C7   C6    112.49  3.000
 UHH  C8    C7   C6    103.63  3.000
 UHH  H82   C8   H81   106.14  3.000
 UHH  H82   C8   C9    110.87  3.000
 UHH  H81   C8   C9    110.57  3.000
 UHH  H82   C8   C7    111.16  3.000
 UHH  H81   C8   C7    110.91  3.000
 UHH  C9    C8   C7    107.24  3.000
 UHH  H9    C9   C20   106.73  3.000
 UHH  H9    C9   C8    108.11  3.000
 UHH  C20   C9   C8    112.14  3.000
 UHH  H9    C9   C5    107.17  3.000
 UHH  C20   C9   C5    119.11  3.000
 UHH  C8    C9   C5    103.11  3.000
 UHH  H103  C10  H102  106.72  3.000
 UHH  H103  C10  H101  106.84  3.000
 UHH  H102  C10  H101  107.01  3.000
 UHH  H103  C10  C5    110.75  3.000
 UHH  H102  C10  C5    111.96  3.000
 UHH  H101  C10  C5    113.20  3.000
 UHH  H113  C11  H112  107.44  3.000
 UHH  H113  C11  H111  107.12  3.000
 UHH  H112  C11  H111  107.46  3.000
 UHH  H113  C11  C2    111.83  3.000
 UHH  H112  C11  C2    112.72  3.000
 UHH  H111  C11  C2    110.01  3.000
 UHH  H12   C12  C13   116.94  3.000
 UHH  H12   C12  C1    119.51  3.000
 UHH  C13   C12  C1    123.52  3.000
 UHH  H13   C13  O2    109.60  3.000
 UHH  H13   C13  C14   108.49  3.000
 UHH  O2    C13  C14   112.82  3.000
 UHH  H13   C13  C12   108.18  3.000
 UHH  C14   C13  C12   109.98  3.000
 UHH  O2    C13  C12   107.68  3.000
 UHH  H142  C14  H141  106.87  3.000
 UHH  H142  C14  C15   111.46  3.000
 UHH  H141  C14  C15   109.81  3.000
 UHH  H142  C14  C13   108.84  3.000
 UHH  H141  C14  C13   109.88  3.000
 UHH  C15   C14  C13   109.92  3.000
 UHH  H15   C15  C16   106.36  3.000
 UHH  H15   C15  C14   106.24  3.000
 UHH  C16   C15  C14   113.84  3.000
 UHH  H15   C15  C2    106.35  3.000
 UHH  C16   C15  C2    111.96  3.000
 UHH  C14   C15  C2    111.49  3.000
 UHH  H162  C16  H161  105.29  3.000
 UHH  H162  C16  C17   109.96  3.000
 UHH  H161  C16  C17   107.51  3.000
 UHH  H162  C16  C15   109.59  3.000
 UHH  H161  C16  C15   109.23  3.000
 UHH  C17   C16  C15   114.81  3.000
 UHH  H17   C17  O3    109.58  3.000
 UHH  H17   C17  C18   107.80  3.000
 UHH  O3    C17  C18   108.76  3.000
 UHH  H17   C17  C16   107.45  3.000
 UHH  O3    C17  C16   112.67  3.000
 UHH  C18   C17  C16   110.47  3.000
 UHH  H18   C18  C19   108.89  3.000
 UHH  H18   C18  C17   105.38  3.000
 UHH  C19   C18  C17   112.10  3.000
 UHH  H18   C18  C6    108.38  3.000
 UHH  C19   C18  C6    109.60  3.000
 UHH  C17   C18  C6    112.30  3.000
 UHH  H19   C19  C18   107.14  3.000
 UHH  H19   C19  C3    107.18  3.000
 UHH  C18   C19  C3    110.88  3.000
 UHH  H19   C19  C2    106.10  3.000
 UHH  C18   C19  C2    112.32  3.000
 UHH  C3    C19  C2    112.81  3.000
 UHH  H20   C20  C22   107.12  3.000
 UHH  H20   C20  C21   108.17  3.000
 UHH  C22   C20  C21   110.89  3.000
 UHH  H20   C20  C9    108.32  3.000
 UHH  C22   C20  C9    109.10  3.000
 UHH  C21   C20  C9    113.04  3.000
 UHH  H213  C21  H212  106.28  3.000
 UHH  H213  C21  H211  107.86  3.000
 UHH  H212  C21  H211  107.56  3.000
 UHH  H213  C21  C20   112.01  3.000
 UHH  H212  C21  C20   111.65  3.000
 UHH  H211  C21  C20   111.21  3.000
 UHH  H222  C22  H221  106.22  3.000
 UHH  H222  C22  C23   108.37  3.000
 UHH  H221  C22  C23   109.93  3.000
 UHH  H222  C22  C20   109.12  3.000
 UHH  H221  C22  C20   109.04  3.000
 UHH  C23   C22  C20   113.88  3.000
 UHH  H232  C23  H231  105.45  3.000
 UHH  H232  C23  C24   107.26  3.000
 UHH  H231  C23  C24   108.49  3.000
 UHH  H232  C23  C22   111.34  3.000
 UHH  H231  C23  C22   110.07  3.000
 UHH  C24   C23  C22   113.83  3.000
 UHH  O1    C24  N1    122.46  3.000
 UHH  N1    C24  C23   114.43  3.000
 UHH  O1    C24  C23   123.10  3.000
 UHH  HN12  N1   HN11  117.44  3.000
 UHH  HN12  N1   C24   120.60  3.000
 UHH  HN11  N1   C24   121.91  3.000
 UHH  HO2   O2   C13   107.87  3.000
 UHH  HO3   O3   C17   108.12  3.000
 UHH  HO4   O4   C4    109.21  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
 UHH  CONST_01  HN11  N1   C24  C23    0.00   0.0  0
 UHH  CONST_02  HN12  N1   C24  C23  180.00   0.0  0
 UHH  Var_01    C13   C12  C1   C2    -0.91  30.0  1
 UHH  Var_02    C9    C8   C7   C6    10.55  30.0  1
 UHH  Var_03    C24   C23  C22  C20  171.91  30.0  3
 UHH  Var_04    O1    C24  C23  C22    3.03  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
 UHH  chir_01  C2   C1   C15  C19  negativ
 UHH  chir_02  C4   O4   C3   C5   negativ
 UHH  chir_03  C5   C4   C6   C9   negativ
 UHH  chir_04  C6   C5   C18  C7   positiv
 UHH  chir_05  C9   C5   C8   C20  positiv
 UHH  chir_06  C13  C12  O2   C14  negativ
 UHH  chir_07  C15  C16  C14  C2   positiv
 UHH  chir_08  C17  O3   C18  C16  negativ
 UHH  chir_09  C18  C19  C17  C6   negativ
 UHH  chir_10  C19  C18  C3   C2   positiv
 UHH  chir_11  C20  C22  C21  C9   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
 UHH  plan-1  C23   0.020
 UHH  plan-1  C24   0.020
 UHH  plan-1  N1    0.020
 UHH  plan-1  O1    0.020
 UHH  plan-1  HN11  0.020
 UHH  plan-1  HN12  0.020

