# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 08:03:34 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]3C[C@@H]4C[C@]23CC[C@]4(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
 2ZE  2ZE  (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol  ligand  58  24  .  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_2ZE
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
 2ZE  OAC  O  OH1   0  -0.676   5.0907  -0.1411   1.6019
 2ZE  CAV  C  CH2   0  -0.127   3.7612  -0.6090   1.5202
 2ZE  CAN  C  CT    0  -0.129   3.1416  -0.2248   0.1627
 2ZE  CAW  C  CH3   0  -0.677   3.8888  -1.0275  -0.9092
 2ZE  CAT  C  CH1   0   0.104   3.3733   1.2805  -0.0903
 2ZE  OAB  O  OH1   0  -0.678   3.0052   1.9909   1.0788
 2ZE  CAU  C  CH2   0  -0.499   2.5905   1.7923  -1.2936
 2ZE  CAQ  C  CH2   0  -0.418   1.0950   1.5397  -1.1543
 2ZE  CAF  C  CT    0  -0.026   0.7577   0.0529  -0.9512
 2ZE  CAS  C  CH3   0  -0.708   1.0499  -0.6719  -2.2807
 2ZE  CAH  C  CH1   0  -0.194   1.6105  -0.5067   0.2373
 2ZE  CAO  C  CH2   0  -0.446   1.2639  -1.9696   0.5696
 2ZE  CAM  C  CH2   0  -0.425  -0.2303  -2.1970   0.8226
 2ZE  CAG  C  CH1   0  -0.202  -1.0085  -1.6480  -0.3539
 2ZE  CAK  C  CH2   0  -0.457  -2.5361  -1.8323  -0.4408
 2ZE  CAJ  C  CH1   0  -0.269  -3.0772  -0.4797  -0.9636
 2ZE  CAI  C  CH2   0  -0.425  -1.8326   0.1654  -1.6009
 2ZE  CAE  C  CT    0  -0.022  -0.7505  -0.1441  -0.5568
 2ZE  CAL  C  CH2   0  -0.453  -1.1366   0.7101   0.6793
 2ZE  CAR  C  CH2   0  -0.457  -2.5218   0.4410   1.2655
 2ZE  CAP  C  CT    0   0.226  -3.6058   0.3843   0.1860
 2ZE  OAA  O  OH1   0  -0.690  -3.8569   1.6770  -0.3447
 2ZE  CAX  C  CH2   0  -0.150  -4.9180  -0.1824   0.7223
 2ZE  OAD  O  OH1   0  -0.679  -5.3791   0.6634   1.7556
 2ZE  H1   H  HOH1  0   0.451   5.4981  -0.5445   2.3728
 2ZE  H2   H  HCH2  0   0.201   3.7441  -1.7008   1.6174
 2ZE  H3   H  HCH2  0   0.196   3.1509  -0.2083   2.3399
 2ZE  H4   H  HCH3  0   0.229   3.6784  -2.0945  -0.8237
 2ZE  H5   H  HCH3  0   0.230   3.6407  -0.7302  -1.9234
 2ZE  H6   H  HCH3  0   0.233   4.9652  -0.8959  -0.7938
 2ZE  H7   H  HCH1  0   0.201   4.4433   1.4289  -0.2959
 2ZE  H8   H  HOH1  0   0.444   3.0272   2.9307   0.8740
 2ZE  H9   H  HCH2  0   0.234   2.7755   2.8666  -1.4063
 2ZE  H10  H  HCH2  0   0.223   2.9890   1.3396  -2.2037
 2ZE  H11  H  HCH2  0   0.225   0.7317   2.1316  -0.3134
 2ZE  H12  H  HCH2  0   0.224   0.5702   1.9155  -2.0385
 2ZE  H13  H  HCH3  0   0.233   1.9373  -0.2806  -2.7727
 2ZE  H14  H  HCH3  0   0.229   1.2061  -1.7434  -2.1695
 2ZE  H15  H  HCH3  0   0.236   0.2360  -0.5342  -2.9918
 2ZE  H16  H  HCH1  0   0.225   1.2930   0.0669   1.1119
 2ZE  H17  H  HCH2  0   0.213   1.5828  -2.6350  -0.2383
 2ZE  H18  H  HCH2  0   0.230   1.8174  -2.2891   1.4542
 2ZE  H19  H  HCH2  0   0.222  -0.4178  -3.2666   0.9554
 2ZE  H20  H  HCH2  0   0.213  -0.5369  -1.7115   1.7546
 2ZE  H21  H  HCH1  0   0.232  -0.6062  -2.1516  -1.2380
 2ZE  H22  H  HCH2  0   0.237  -2.7769  -2.6313  -1.1443
 2ZE  H23  H  HCH2  0   0.227  -2.9818  -2.1272   0.5103
 2ZE  H24  H  HCH1  0   0.223  -3.8731  -0.6215  -1.7016
 2ZE  H25  H  HCH2  0   0.226  -1.6332  -0.3351  -2.5515
 2ZE  H26  H  HCH2  0   0.231  -1.9533   1.2278  -1.8138
 2ZE  H27  H  HCH2  0   0.235  -0.4141   0.6139   1.4895
 2ZE  H28  H  HCH2  0   0.227  -1.1040   1.7598   0.3798
 2ZE  H29  H  HCH2  0   0.219  -2.5189  -0.4931   1.8337
 2ZE  H30  H  HCH2  0   0.235  -2.7521   1.2214   1.9965
 2ZE  H31  H  HOH1  0   0.437  -4.2473   2.2070   0.3589
 2ZE  H32  H  HCH2  0   0.204  -5.6410  -0.2317  -0.1035
 2ZE  H33  H  HCH2  0   0.195  -4.7726  -1.2062   1.0862
 2ZE  H34  H  HOH1  0   0.458  -6.2670   0.3891   2.0003

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
 2ZE  OAB  CAT  single  1.417  0.020  1.417
 2ZE  CAU  CAT  single  1.524  0.020  1.524
 2ZE  CAU  CAQ  single  1.523  0.020  1.523
 2ZE  CAT  CAN  single  1.544  0.020  1.544
 2ZE  CAQ  CAF  single  1.538  0.020  1.538
 2ZE  CAN  CAV  single  1.541  0.020  1.541
 2ZE  CAN  CAW  single  1.534  0.020  1.534
 2ZE  CAN  CAH  single  1.559  0.020  1.559
 2ZE  OAC  CAV  single  1.412  0.020  1.412
 2ZE  CAF  CAH  single  1.566  0.020  1.566
 2ZE  CAF  CAS  single  1.542  0.020  1.542
 2ZE  CAF  CAE  single  1.571  0.020  1.571
 2ZE  CAH  CAO  single  1.540  0.020  1.540
 2ZE  CAL  CAE  single  1.551  0.020  1.551
 2ZE  CAL  CAR  single  1.528  0.020  1.528
 2ZE  CAE  CAI  single  1.535  0.020  1.535
 2ZE  CAE  CAG  single  1.539  0.020  1.539
 2ZE  OAA  CAP  single  1.420  0.020  1.420
 2ZE  CAI  CAJ  single  1.540  0.020  1.540
 2ZE  CAO  CAM  single  1.532  0.020  1.532
 2ZE  CAR  CAP  single  1.531  0.020  1.531
 2ZE  CAP  CAJ  single  1.532  0.020  1.532
 2ZE  CAP  CAX  single  1.527  0.020  1.527
 2ZE  CAG  CAM  single  1.514  0.020  1.514
 2ZE  CAG  CAK  single  1.541  0.020  1.541
 2ZE  CAJ  CAK  single  1.548  0.020  1.548
 2ZE  OAD  CAX  single  1.413  0.020  1.413
 2ZE  OAC  H1   single  0.850  0.020  0.980
 2ZE  CAV  H2   single  0.970  0.020  1.090
 2ZE  CAV  H3   single  0.970  0.020  1.090
 2ZE  CAW  H4   single  0.970  0.020  1.090
 2ZE  CAW  H5   single  0.970  0.020  1.090
 2ZE  CAW  H6   single  0.970  0.020  1.090
 2ZE  CAT  H7   single  0.970  0.020  1.090
 2ZE  OAB  H8   single  0.850  0.020  0.980
 2ZE  CAU  H9   single  0.970  0.020  1.090
 2ZE  CAU  H10  single  0.970  0.020  1.090
 2ZE  CAQ  H11  single  0.970  0.020  1.090
 2ZE  CAQ  H12  single  0.970  0.020  1.090
 2ZE  CAS  H13  single  0.970  0.020  1.090
 2ZE  CAS  H14  single  0.970  0.020  1.090
 2ZE  CAS  H15  single  0.970  0.020  1.090
 2ZE  CAH  H16  single  0.970  0.020  1.090
 2ZE  CAO  H17  single  0.970  0.020  1.090
 2ZE  CAO  H18  single  0.970  0.020  1.090
 2ZE  CAM  H19  single  0.970  0.020  1.090
 2ZE  CAM  H20  single  0.970  0.020  1.090
 2ZE  CAG  H21  single  0.970  0.020  1.090
 2ZE  CAK  H22  single  0.970  0.020  1.090
 2ZE  CAK  H23  single  0.970  0.020  1.090
 2ZE  CAJ  H24  single  0.970  0.020  1.090
 2ZE  CAI  H25  single  0.970  0.020  1.090
 2ZE  CAI  H26  single  0.970  0.020  1.090
 2ZE  CAL  H27  single  0.970  0.020  1.090
 2ZE  CAL  H28  single  0.970  0.020  1.090
 2ZE  CAR  H29  single  0.970  0.020  1.090
 2ZE  CAR  H30  single  0.970  0.020  1.090
 2ZE  OAA  H31  single  0.850  0.020  0.980
 2ZE  CAX  H32  single  0.970  0.020  1.090
 2ZE  CAX  H33  single  0.970  0.020  1.090
 2ZE  OAD  H34  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
 2ZE  H1   OAC  CAV  107.86  3.000
 2ZE  H3   CAV  H2   106.78  3.000
 2ZE  H3   CAV  CAN  110.08  3.000
 2ZE  H2   CAV  CAN  108.67  3.000
 2ZE  H3   CAV  OAC  111.06  3.000
 2ZE  H2   CAV  OAC  109.86  3.000
 2ZE  CAN  CAV  OAC  110.30  3.000
 2ZE  CAH  CAN  CAT  109.37  3.000
 2ZE  CAH  CAN  CAW  114.67  3.000
 2ZE  CAT  CAN  CAW  108.82  3.000
 2ZE  CAH  CAN  CAV  107.92  3.000
 2ZE  CAW  CAN  CAV  106.82  3.000
 2ZE  CAT  CAN  CAV  109.09  3.000
 2ZE  H6   CAW  H5   106.94  3.000
 2ZE  H6   CAW  H4   107.46  3.000
 2ZE  H5   CAW  H4   107.28  3.000
 2ZE  H6   CAW  CAN  110.11  3.000
 2ZE  H5   CAW  CAN  113.48  3.000
 2ZE  H4   CAW  CAN  111.29  3.000
 2ZE  H7   CAT  CAU  107.87  3.000
 2ZE  H7   CAT  OAB  109.85  3.000
 2ZE  CAU  CAT  OAB  110.48  3.000
 2ZE  H7   CAT  CAN  107.95  3.000
 2ZE  CAU  CAT  CAN  112.31  3.000
 2ZE  OAB  CAT  CAN  108.34  3.000
 2ZE  H8   OAB  CAT  107.95  3.000
 2ZE  H10  CAU  H9   105.02  3.000
 2ZE  H10  CAU  CAQ  111.46  3.000
 2ZE  H9   CAU  CAQ  109.74  3.000
 2ZE  H10  CAU  CAT  109.36  3.000
 2ZE  H9   CAU  CAT  108.88  3.000
 2ZE  CAQ  CAU  CAT  112.11  3.000
 2ZE  H12  CAQ  H11  106.07  3.000
 2ZE  H12  CAQ  CAF  109.48  3.000
 2ZE  H11  CAQ  CAF  110.47  3.000
 2ZE  H12  CAQ  CAU  109.87  3.000
 2ZE  H11  CAQ  CAU  107.91  3.000
 2ZE  CAF  CAQ  CAU  112.81  3.000
 2ZE  CAE  CAF  CAH  106.70  3.000
 2ZE  CAE  CAF  CAS  109.84  3.000
 2ZE  CAH  CAF  CAS  112.53  3.000
 2ZE  CAE  CAF  CAQ  111.39  3.000
 2ZE  CAS  CAF  CAQ  107.39  3.000
 2ZE  CAH  CAF  CAQ  109.04  3.000
 2ZE  H15  CAS  H14  107.36  3.000
 2ZE  H15  CAS  H13  105.60  3.000
 2ZE  H14  CAS  H13  106.45  3.000
 2ZE  H15  CAS  CAF  111.21  3.000
 2ZE  H14  CAS  CAF  113.69  3.000
 2ZE  H13  CAS  CAF  112.06  3.000
 2ZE  H16  CAH  CAO  105.10  3.000
 2ZE  H16  CAH  CAF  105.16  3.000
 2ZE  CAO  CAH  CAF  112.37  3.000
 2ZE  H16  CAH  CAN  103.22  3.000
 2ZE  CAO  CAH  CAN  113.79  3.000
 2ZE  CAF  CAH  CAN  115.72  3.000
 2ZE  H18  CAO  H17  105.82  3.000
 2ZE  H18  CAO  CAM  108.50  3.000
 2ZE  H17  CAO  CAM  108.42  3.000
 2ZE  H18  CAO  CAH  109.81  3.000
 2ZE  H17  CAO  CAH  110.66  3.000
 2ZE  CAM  CAO  CAH  113.34  3.000
 2ZE  H20  CAM  H19  106.39  3.000
 2ZE  H20  CAM  CAG  110.91  3.000
 2ZE  H19  CAM  CAG  111.15  3.000
 2ZE  H20  CAM  CAO  110.36  3.000
 2ZE  H19  CAM  CAO  109.40  3.000
 2ZE  CAG  CAM  CAO  108.61  3.000
 2ZE  H21  CAG  CAE  106.36  3.000
 2ZE  H21  CAG  CAK  105.30  3.000
 2ZE  CAE  CAG  CAK  106.00  3.000
 2ZE  H21  CAG  CAM  105.79  3.000
 2ZE  CAK  CAG  CAM  120.66  3.000
 2ZE  CAE  CAG  CAM  111.75  3.000
 2ZE  H23  CAK  H22  105.90  3.000
 2ZE  H23  CAK  CAJ  112.82  3.000
 2ZE  H22  CAK  CAJ  110.17  3.000
 2ZE  H23  CAK  CAG  112.84  3.000
 2ZE  H22  CAK  CAG  110.04  3.000
 2ZE  CAJ  CAK  CAG  105.13  3.000
 2ZE  H24  CAJ  CAP  109.15  3.000
 2ZE  H24  CAJ  CAI  111.28  3.000
 2ZE  CAP  CAJ  CAI  110.68  3.000
 2ZE  H24  CAJ  CAK  111.63  3.000
 2ZE  CAP  CAJ  CAK  111.10  3.000
 2ZE  CAI  CAJ  CAK  102.90  3.000
 2ZE  H26  CAI  H25  107.26  3.000
 2ZE  H26  CAI  CAE  114.03  3.000
 2ZE  H25  CAI  CAE  111.76  3.000
 2ZE  H26  CAI  CAJ  113.55  3.000
 2ZE  H25  CAI  CAJ  108.40  3.000
 2ZE  CAE  CAI  CAJ  101.76  3.000
 2ZE  CAL  CAE  CAI  104.80  3.000
 2ZE  CAI  CAE  CAG   99.70  3.000
 2ZE  CAL  CAE  CAG  113.03  3.000
 2ZE  CAG  CAE  CAF  108.45  3.000
 2ZE  CAI  CAE  CAF  118.72  3.000
 2ZE  CAL  CAE  CAF  111.71  3.000
 2ZE  H28  CAL  H27  105.60  3.000
 2ZE  H28  CAL  CAR  107.56  3.000
 2ZE  H27  CAL  CAR  107.47  3.000
 2ZE  H28  CAL  CAE  107.66  3.000
 2ZE  H27  CAL  CAE  112.25  3.000
 2ZE  CAR  CAL  CAE  115.74  3.000
 2ZE  H30  CAR  H29  105.24  3.000
 2ZE  H30  CAR  CAP  110.40  3.000
 2ZE  H29  CAR  CAP  109.68  3.000
 2ZE  H30  CAR  CAL  108.76  3.000
 2ZE  H29  CAR  CAL  110.33  3.000
 2ZE  CAP  CAR  CAL  112.20  3.000
 2ZE  CAX  CAP  OAA  108.50  3.000
 2ZE  CAX  CAP  CAR  112.00  3.000
 2ZE  OAA  CAP  CAR  110.80  3.000
 2ZE  CAX  CAP  CAJ  110.54  3.000
 2ZE  CAR  CAP  CAJ  107.80  3.000
 2ZE  OAA  CAP  CAJ  107.10  3.000
 2ZE  H31  OAA  CAP  107.43  3.000
 2ZE  H33  CAX  H32  107.15  3.000
 2ZE  H33  CAX  OAD  111.08  3.000
 2ZE  H32  CAX  OAD  111.21  3.000
 2ZE  H33  CAX  CAP  110.45  3.000
 2ZE  H32  CAX  CAP  108.56  3.000
 2ZE  OAD  CAX  CAP  108.37  3.000
 2ZE  H34  OAD  CAX  108.48  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
 2ZE  Var_01  CAF  CAQ  CAU  CAT  -57.23  30.0  1
 2ZE  Var_02  CAG  CAM  CAO  CAH   53.05  30.0  1
 2ZE  Var_03  CAP  CAR  CAL  CAE  -46.87  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
 2ZE  chir_01  CAN  CAT  CAW  CAH  positiv
 2ZE  chir_02  CAT  OAB  CAN  CAU  negativ
 2ZE  chir_03  CAF  CAE  CAH  CAQ  positiv
 2ZE  chir_04  CAH  CAN  CAF  CAO  negativ
 2ZE  chir_05  CAG  CAK  CAM  CAE  positiv
 2ZE  chir_06  CAJ  CAI  CAP  CAK  positiv
 2ZE  chir_07  CAE  CAI  CAG  CAF  negativ
 2ZE  chir_08  CAP  CAX  CAJ  CAR  positiv

