# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 06:03:45 2021
#   Inital geometry file: a 141 line input string
#   Ligand name: (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=N[C@@]2([C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)O1)C(=O)CO
#
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
 TUS  TUS  (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one  ligand  58  29  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TUS
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
 TUS  C10  C  CR6   0  -0.229   2.0199  -28.6251  10.8260
 TUS  C11  C  CH1   0   0.024   3.7911  -30.5526  10.5949
 TUS  C12  C  CH2   0  -0.431   5.2791  -30.8984  10.7165
 TUS  C13  C  CT    0  -0.061   6.1840  -29.9770   9.9054
 TUS  C14  C  CH1   0  -0.204   5.8837  -28.5358  10.3393
 TUS  C15  C  CH2   0  -0.462   7.0232  -27.7279   9.7326
 TUS  C16  C  CH1   0   0.036   8.2433  -28.6172   9.9712
 TUS  C19  C  CH3   0  -0.660   1.4025  -28.6331   9.4065
 TUS  C20  C  C     0   0.368   8.4381  -31.1479   9.4677
 TUS  C21  C  CH2   0  -0.247   8.3571  -32.5543  10.0257
 TUS  C22  C  C     0   0.497   8.6204  -29.2689  12.0799
 TUS  C17  C  CT    0  -0.112   7.7137  -30.0585  10.2415
 TUS  C18  C  CH3   0  -0.685   6.0120  -30.1805   8.3945
 TUS  C23  C  CH3   0  -0.746   9.1307  -29.0780  13.4591
 TUS  C01  C  CR16  0  -0.121   1.2014  -29.5465  11.6725
 TUS  C02  C  CR16  0  -0.384   0.5378  -29.1838  12.7704
 TUS  C03  C  CR6   0   0.395   0.5601  -27.8001  13.2520
 TUS  C04  C  CR16  0  -0.466   1.3188  -26.8511  12.4446
 TUS  C05  C  CR6   0   0.243   1.9820  -27.2072  11.3357
 TUS  C06  C  CH2   0  -0.507   2.7927  -26.2234  10.5596
 TUS  C07  C  CH2   0  -0.420   4.2558  -26.6618  10.5507
 TUS  C08  C  CH1   0  -0.240   4.4434  -28.1067  10.0946
 TUS  C09  C  CH1   0  -0.208   3.5280  -29.0603  10.8876
 TUS  N01  N  N     0  -0.421   7.9738  -30.2737  11.6560
 TUS  O01  O  O     0  -0.454  -0.0302  -27.4639  14.2701
 TUS  O02  O  OH1   0  -0.662   3.3267  -30.9733   9.3272
 TUS  O04  O  O     0  -0.387   9.0793  -30.9182   8.4697
 TUS  O05  O  OH1   0  -0.653   8.7605  -33.5288   9.1119
 TUS  O06  O  O2    0  -0.470   8.8846  -28.2813  11.2129
 TUS  H1   H  HCH1  0   0.238   3.2907  -31.1326  11.3800
 TUS  H2   H  HCH2  0   0.241   5.4012  -31.9494  10.4391
 TUS  H3   H  HCH2  0   0.244   5.5534  -30.8178  11.7708
 TUS  H4   H  HCH1  0   0.235   6.0105  -28.5020  11.4318
 TUS  H5   H  HCH2  0   0.263   7.1604  -26.7433  10.1803
 TUS  H6   H  HCH2  0   0.243   6.8750  -27.5736   8.6618
 TUS  H7   H  HCH1  0   0.271   8.9885  -28.5450   9.1802
 TUS  H8   H  HCH3  0   0.247   0.4906  -28.0350   9.4043
 TUS  H9   H  HCH3  0   0.251   2.0757  -28.2180   8.6596
 TUS  H10  H  HCH3  0   0.240   1.1243  -29.6321   9.0802
 TUS  H11  H  HCH2  0   0.257   7.3300  -32.7727  10.3250
 TUS  H12  H  HCH2  0   0.246   8.9469  -32.5642  10.9529
 TUS  H13  H  HCH3  0   0.260   5.0297  -29.8719   8.0495
 TUS  H14  H  HCH3  0   0.234   6.7488  -29.6257   7.8131
 TUS  H15  H  HCH3  0   0.234   6.1190  -31.2351   8.1301
 TUS  H16  H  HCH3  0   0.269  10.2165  -28.9765  13.4528
 TUS  H17  H  HCH3  0   0.268   8.7197  -28.1681  13.8976
 TUS  H18  H  HCH3  0   0.265   8.8588  -29.9256  14.0811
 TUS  H19  H  HCR6  0   0.274   1.1302  -30.5786  11.3456
 TUS  H21  H  HCR6  0   0.265  -0.0466  -29.9036  13.3311
 TUS  H23  H  HCR6  0   0.252   1.3318  -25.8192  12.7790
 TUS  H24  H  HCH2  0   0.260   2.6996  -25.2279  10.9961
 TUS  H25  H  HCH2  0   0.257   2.4212  -26.1532   9.5329
 TUS  H26  H  HCH2  0   0.225   4.6551  -26.5504  11.5648
 TUS  H27  H  HCH2  0   0.252   4.8299  -25.9892   9.9104
 TUS  H28  H  HCH1  0   0.234   4.2089  -28.1667   9.0259
 TUS  H29  H  HCH1  0   0.239   3.8103  -28.9416  11.9444
 TUS  H30  H  HOH1  0   0.453   2.4064  -31.2369   9.4003
 TUS  H31  H  HOH1  0   0.451   9.6371  -33.3001   8.7863

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
 TUS  O04  C20  double  1.208  0.020  1.208
 TUS  C18  C13  single  1.534  0.020  1.534
 TUS  O05  C21  single  1.396  0.020  1.396
 TUS  C19  C10  single  1.548  0.020  1.548
 TUS  C20  C21  single  1.515  0.020  1.515
 TUS  C20  C17  single  1.520  0.020  1.520
 TUS  O02  C11  single  1.414  0.020  1.414
 TUS  C15  C16  single  1.528  0.020  1.528
 TUS  C15  C14  single  1.523  0.020  1.523
 TUS  C16  C17  single  1.559  0.020  1.559
 TUS  C16  O06  single  1.437  0.020  1.437
 TUS  C13  C17  single  1.568  0.020  1.568
 TUS  C13  C14  single  1.535  0.020  1.535
 TUS  C13  C12  single  1.525  0.020  1.525
 TUS  C08  C14  single  1.523  0.020  1.523
 TUS  C08  C07  single  1.527  0.020  1.527
 TUS  C08  C09  single  1.541  0.020  1.541
 TUS  C17  N01  single  1.454  0.020  1.454
 TUS  C06  C07  single  1.527  0.020  1.527
 TUS  C06  C05  single  1.492  0.020  1.492
 TUS  C10  C09  single  1.571  0.020  1.571
 TUS  C10  C05  single  1.507  0.020  1.507
 TUS  C10  C01  single  1.495  0.020  1.495
 TUS  C11  C12  single  1.533  0.020  1.533
 TUS  C11  C09  single  1.543  0.020  1.543
 TUS  O06  C22  single  1.340  0.020  1.340
 TUS  C05  C04  double  1.340  0.020  1.340
 TUS  N01  C22  double  1.268  0.020  1.268
 TUS  C01  C02  double  1.333  0.020  1.333
 TUS  C22  C23  single  1.483  0.020  1.483
 TUS  C04  C03  single  1.459  0.020  1.459
 TUS  C02  C03  single  1.465  0.020  1.465
 TUS  C03  O01  double  1.224  0.020  1.224
 TUS  C11  H1   single  0.970  0.020  1.090
 TUS  C12  H2   single  0.970  0.020  1.090
 TUS  C12  H3   single  0.970  0.020  1.090
 TUS  C14  H4   single  0.970  0.020  1.090
 TUS  C15  H5   single  0.970  0.020  1.090
 TUS  C15  H6   single  0.970  0.020  1.090
 TUS  C16  H7   single  0.970  0.020  1.090
 TUS  C19  H8   single  0.970  0.020  1.090
 TUS  C19  H9   single  0.970  0.020  1.090
 TUS  C19  H10  single  0.970  0.020  1.090
 TUS  C21  H11  single  0.970  0.020  1.090
 TUS  C21  H12  single  0.970  0.020  1.090
 TUS  C18  H13  single  0.970  0.020  1.090
 TUS  C18  H14  single  0.970  0.020  1.090
 TUS  C18  H15  single  0.970  0.020  1.090
 TUS  C23  H16  single  0.970  0.020  1.090
 TUS  C23  H17  single  0.970  0.020  1.090
 TUS  C23  H18  single  0.970  0.020  1.090
 TUS  C01  H19  single  0.930  0.020  1.080
 TUS  C02  H21  single  0.930  0.020  1.080
 TUS  C04  H23  single  0.930  0.020  1.080
 TUS  C06  H24  single  0.970  0.020  1.090
 TUS  C06  H25  single  0.970  0.020  1.090
 TUS  C07  H26  single  0.970  0.020  1.090
 TUS  C07  H27  single  0.970  0.020  1.090
 TUS  C08  H28  single  0.970  0.020  1.090
 TUS  C09  H29  single  0.970  0.020  1.090
 TUS  O02  H30  single  0.850  0.020  0.980
 TUS  O05  H31  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
 TUS  C09  C10  C05  105.76  3.000
 TUS  C05  C10  C01  111.99  3.000
 TUS  C09  C10  C01  109.43  3.000
 TUS  C01  C10  C19  107.31  3.000
 TUS  C05  C10  C19  107.76  3.000
 TUS  C09  C10  C19  114.67  3.000
 TUS  H1   C11  O02  109.54  3.000
 TUS  H1   C11  C09  107.33  3.000
 TUS  O02  C11  C09  113.69  3.000
 TUS  H1   C11  C12  105.47  3.000
 TUS  C09  C11  C12  111.63  3.000
 TUS  O02  C11  C12  108.84  3.000
 TUS  H3   C12  H2   106.71  3.000
 TUS  H3   C12  C13  108.65  3.000
 TUS  H2   C12  C13  112.30  3.000
 TUS  H3   C12  C11  107.68  3.000
 TUS  H2   C12  C11  107.76  3.000
 TUS  C13  C12  C11  113.43  3.000
 TUS  C18  C13  C17  108.27  3.000
 TUS  C17  C13  C14  100.31  3.000
 TUS  C18  C13  C14  112.40  3.000
 TUS  C14  C13  C12  107.51  3.000
 TUS  C17  C13  C12  115.69  3.000
 TUS  C18  C13  C12  112.16  3.000
 TUS  H4   C14  C08  105.07  3.000
 TUS  H4   C14  C15  107.04  3.000
 TUS  C08  C14  C15  119.62  3.000
 TUS  H4   C14  C13  106.68  3.000
 TUS  C08  C14  C13  113.84  3.000
 TUS  C15  C14  C13  103.83  3.000
 TUS  H6   C15  H5   106.98  3.000
 TUS  H6   C15  C16  110.10  3.000
 TUS  H5   C15  C16  111.15  3.000
 TUS  H6   C15  C14  111.35  3.000
 TUS  H5   C15  C14  114.18  3.000
 TUS  C16  C15  C14  103.09  3.000
 TUS  H7   C16  O06  107.86  3.000
 TUS  H7   C16  C17  114.81  3.000
 TUS  O06  C16  C17  102.58  3.000
 TUS  H7   C16  C15  113.22  3.000
 TUS  O06  C16  C15  110.80  3.000
 TUS  C17  C16  C15  107.08  3.000
 TUS  H10  C19  H9   107.63  3.000
 TUS  H10  C19  H8   106.82  3.000
 TUS  H9   C19  H8   107.86  3.000
 TUS  H10  C19  C10  112.46  3.000
 TUS  H9   C19  C10  112.38  3.000
 TUS  H8   C19  C10  109.42  3.000
 TUS  O04  C20  C17  122.49  3.000
 TUS  C17  C20  C21  116.89  3.000
 TUS  O04  C20  C21  120.60  3.000
 TUS  H12  C21  H11  105.77  3.000
 TUS  H12  C21  O05  113.02  3.000
 TUS  H11  C21  O05  108.17  3.000
 TUS  H12  C21  C20  106.88  3.000
 TUS  H11  C21  C20  109.69  3.000
 TUS  O05  C21  C20  113.05  3.000
 TUS  O06  C22  N01  117.92  3.000
 TUS  N01  C22  C23  126.05  3.000
 TUS  O06  C22  C23  116.03  3.000
 TUS  N01  C17  C20  107.69  3.000
 TUS  N01  C17  C16  104.16  3.000
 TUS  C20  C17  C16  114.36  3.000
 TUS  N01  C17  C13  112.99  3.000
 TUS  C16  C17  C13  104.25  3.000
 TUS  C20  C17  C13  113.14  3.000
 TUS  H15  C18  H14  107.22  3.000
 TUS  H15  C18  H13  106.62  3.000
 TUS  H14  C18  H13  107.30  3.000
 TUS  H15  C18  C13  110.81  3.000
 TUS  H14  C18  C13  112.45  3.000
 TUS  H13  C18  C13  112.12  3.000
 TUS  H18  C23  H17  109.06  3.000
 TUS  H18  C23  H16  108.97  3.000
 TUS  H17  C23  H16  107.45  3.000
 TUS  H18  C23  C22  110.25  3.000
 TUS  H17  C23  C22  110.59  3.000
 TUS  H16  C23  C22  110.44  3.000
 TUS  H19  C01  C02  118.31  3.000
 TUS  H19  C01  C10  116.84  3.000
 TUS  C02  C01  C10  124.83  3.000
 TUS  H21  C02  C03  117.74  3.000
 TUS  H21  C02  C01  120.93  3.000
 TUS  C03  C02  C01  121.33  3.000
 TUS  O01  C03  C04  122.18  3.000
 TUS  O01  C03  C02  121.69  3.000
 TUS  C04  C03  C02  116.13  3.000
 TUS  H23  C04  C05  120.12  3.000
 TUS  H23  C04  C03  117.03  3.000
 TUS  C05  C04  C03  122.85  3.000
 TUS  C06  C05  C04  121.60  3.000
 TUS  C04  C05  C10  122.83  3.000
 TUS  C06  C05  C10  115.51  3.000
 TUS  H25  C06  H24  106.74  3.000
 TUS  H25  C06  C07  109.77  3.000
 TUS  H24  C06  C07  110.24  3.000
 TUS  H25  C06  C05  110.23  3.000
 TUS  H24  C06  C05  110.31  3.000
 TUS  C07  C06  C05  109.52  3.000
 TUS  H27  C07  H26  106.77  3.000
 TUS  H27  C07  C08  110.08  3.000
 TUS  H26  C07  C08  109.14  3.000
 TUS  H27  C07  C06  109.29  3.000
 TUS  H26  C07  C06  108.33  3.000
 TUS  C08  C07  C06  113.02  3.000
 TUS  H28  C08  C09  109.93  3.000
 TUS  H28  C08  C07  108.47  3.000
 TUS  C09  C08  C07  111.03  3.000
 TUS  H28  C08  C14  110.11  3.000
 TUS  C09  C08  C14  107.74  3.000
 TUS  C07  C08  C14  109.56  3.000
 TUS  H29  C09  C08  105.97  3.000
 TUS  H29  C09  C11  104.05  3.000
 TUS  C08  C09  C11  113.54  3.000
 TUS  H29  C09  C10  104.72  3.000
 TUS  C11  C09  C10  115.09  3.000
 TUS  C08  C09  C10  112.24  3.000
 TUS  C17  N01  C22  107.40  3.000
 TUS  H30  O02  C11  109.16  3.000
 TUS  H31  O05  C21  108.59  3.000
 TUS  C22  O06  C16  107.38  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
 TUS  Var_01  C03  C04  C05  C10   -0.72   0.0  0
 TUS  Var_02  C07  C06  C05  C10  -58.85  30.0  1
 TUS  Var_03  C03  C02  C01  C10   -0.01  30.0  1
 TUS  Var_04  N01  C22  O06  C16    3.83  30.0  1
 TUS  Var_05  O06  C22  N01  C17    1.31  30.0  1
 TUS  Var_06  C04  C03  C02  C01    1.42  30.0  1
 TUS  Var_07  C05  C04  C03  C02   -1.06  30.0  1
 TUS  Var_08  C08  C07  C06  C05   52.13  30.0  1
 TUS  Var_09  H16  C23  C22  N01  119.59  30.0  3
 TUS  Var_10  O05  C21  C20  C17  165.51  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
 TUS  chir_01  C10  C09  C05  C01  positiv
 TUS  chir_02  C11  O02  C12  C09  negativ
 TUS  chir_03  C13  C14  C17  C12  negativ
 TUS  chir_04  C14  C08  C13  C15  negativ
 TUS  chir_05  C16  O06  C17  C15  negativ
 TUS  chir_06  C17  N01  C16  C13  positiv
 TUS  chir_07  C08  C14  C07  C09  positiv
 TUS  chir_08  C09  C11  C10  C08  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
 TUS  plan-1  C20  0.020
 TUS  plan-1  C21  0.020
 TUS  plan-1  C17  0.020
 TUS  plan-1  O04  0.020
 TUS  plan-2  C02  0.020
 TUS  plan-2  C03  0.020
 TUS  plan-2  C04  0.020
 TUS  plan-2  O01  0.020
 TUS  plan-3  C10  0.020
 TUS  plan-3  C03  0.020
 TUS  plan-3  C04  0.020
 TUS  plan-3  C05  0.020
 TUS  plan-3  C06  0.020
 TUS  plan-3  H23  0.020

