# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 11:03:59 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: (2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2cn(nn2)c3ccccc3
#
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
 2OX  2OX  (2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol  ligand  35  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2OX
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
 2OX  CAO  C  CR16  0  -0.287  -3.9519  -1.0397   0.3629
 2OX  CAP  C  CR16  0  -0.248  -5.3250  -0.8984   0.2343
 2OX  CAQ  C  CR16  0  -0.253  -5.8683   0.2708  -0.2820
 2OX  CAR  C  CR16  0  -0.249  -5.0292   1.3084  -0.6638
 2OX  CAS  C  CR16  0  -0.304  -3.6543   1.1869  -0.5254
 2OX  CAN  C  CR6   0   0.376  -3.1235   0.0093  -0.0166
 2OX  NAK  N  NR5   0  -0.385  -1.7231  -0.1252   0.1165
 2OX  CAJ  C  CR15  0  -0.098  -0.7459   0.4353  -0.6272
 2OX  NAL  N  N     0  -0.095  -1.2035  -0.8860   1.0718
 2OX  NAM  N  N     0  -0.300   0.0740  -0.8349   0.9667
 2OX  CAF  C  CR5   0   0.142   0.4126  -0.0282  -0.0673
 2OX  CAD  C  CR15  0  -0.128   1.8251   0.2294  -0.4639
 2OX  NAE  N  NR15  0  -0.623   2.5488  -0.9823  -0.8512
 2OX  CAA  C  CR15  0  -0.070   3.7433  -1.1318  -0.0141
 2OX  CAG  C  CH3   0  -0.662   4.8527  -1.8698  -0.7383
 2OX  CAB  C  CR15  0  -0.008   4.0622   0.2989   0.3935
 2OX  OAH  O  OH1   0  -0.674   4.6621   0.9912  -0.6734
 2OX  CAC  C  CR15  0  -0.002   2.6596   0.8356   0.6765
 2OX  OAI  O  OH1   0  -0.663   2.5521   2.2341   0.6647
 2OX  H1   H  HCR6  0   0.280  -3.5316  -1.9572   0.7501
 2OX  H2   H  HCR6  0   0.269  -5.9710  -1.7139   0.5310
 2OX  H3   H  HCR6  0   0.267  -6.9402   0.3727  -0.3862
 2OX  H4   H  HCR6  0   0.270  -5.4425   2.2248  -1.0626
 2OX  H5   H  HCR6  0   0.285  -3.0107   2.0117  -0.8015
 2OX  H6   H  HCR5  0   0.318  -0.9332   1.0720  -1.4746
 2OX  H7   H  HCR5  0   0.237   1.8064   0.9428  -1.2974
 2OX  H8   H  HNR5  0   0.354   1.9643  -1.8050  -0.8106
 2OX  H10  H  HCR5  0   0.218   3.5192  -1.6749   0.9155
 2OX  H11  H  HCH3  0   0.224   5.1283  -1.3616  -1.6613
 2OX  H12  H  HCH3  0   0.221   5.7406  -1.9545  -0.1099
 2OX  H13  H  HCH3  0   0.229   4.5332  -2.8813  -0.9931
 2OX  H14  H  HCR5  0   0.225   4.6968   0.3221   1.2904
 2OX  H15  H  HOH1  0   0.443   4.4612   1.9273  -0.5588
 2OX  H16  H  HCR5  0   0.234   2.3233   0.4167   1.6331
 2OX  H17  H  HOH1  0   0.461   2.8863   2.5744   1.5009

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
 2OX  OAH  CAB  single    1.406  0.020  1.406
 2OX  OAI  CAC  single    1.403  0.020  1.403
 2OX  CAB  CAC  single    1.528  0.020  1.528
 2OX  CAB  CAA  single    1.521  0.020  1.521
 2OX  CAG  CAA  single    1.517  0.020  1.517
 2OX  CAC  CAD  single    1.538  0.020  1.538
 2OX  CAD  NAE  single    1.464  0.020  1.464
 2OX  CAD  CAF  single    1.490  0.020  1.490
 2OX  NAE  CAA  single    1.466  0.020  1.466
 2OX  CAF  NAM  aromatic  1.354  0.020  1.354
 2OX  CAF  CAJ  aromatic  1.368  0.020  1.368
 2OX  NAM  NAL  aromatic  1.283  0.020  1.283
 2OX  CAJ  NAK  aromatic  1.350  0.020  1.350
 2OX  NAL  NAK  aromatic  1.327  0.020  1.327
 2OX  NAK  CAN  single    1.413  0.020  1.413
 2OX  CAN  CAO  aromatic  1.390  0.020  1.390
 2OX  CAN  CAS  aromatic  1.388  0.020  1.388
 2OX  CAO  CAP  aromatic  1.386  0.020  1.386
 2OX  CAS  CAR  aromatic  1.387  0.020  1.387
 2OX  CAP  CAQ  aromatic  1.389  0.020  1.389
 2OX  CAR  CAQ  aromatic  1.388  0.020  1.388
 2OX  CAO  H1   single    0.930  0.020  1.080
 2OX  CAP  H2   single    0.930  0.020  1.080
 2OX  CAQ  H3   single    0.930  0.020  1.080
 2OX  CAR  H4   single    0.930  0.020  1.080
 2OX  CAS  H5   single    0.930  0.020  1.080
 2OX  CAJ  H6   single    0.930  0.020  1.080
 2OX  CAD  H7   single    0.970  0.020  1.090
 2OX  NAE  H8   single    0.890  0.020  1.040
 2OX  CAA  H10  single    0.970  0.020  1.090
 2OX  CAG  H11  single    0.970  0.020  1.090
 2OX  CAG  H12  single    0.970  0.020  1.090
 2OX  CAG  H13  single    0.970  0.020  1.090
 2OX  CAB  H14  single    0.970  0.020  1.090
 2OX  OAH  H15  single    0.850  0.020  0.980
 2OX  CAC  H16  single    0.970  0.020  1.090
 2OX  OAI  H17  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
 2OX  H1   CAO  CAN  120.45  3.000
 2OX  H1   CAO  CAP  120.32  3.000
 2OX  CAN  CAO  CAP  119.22  3.000
 2OX  H2   CAP  CAQ  120.20  3.000
 2OX  H2   CAP  CAO  119.29  3.000
 2OX  CAQ  CAP  CAO  120.52  3.000
 2OX  H3   CAQ  CAR  120.14  3.000
 2OX  H3   CAQ  CAP  120.18  3.000
 2OX  CAR  CAQ  CAP  119.68  3.000
 2OX  H4   CAR  CAS  119.32  3.000
 2OX  H4   CAR  CAQ  120.26  3.000
 2OX  CAS  CAR  CAQ  120.42  3.000
 2OX  H5   CAS  CAN  120.84  3.000
 2OX  H5   CAS  CAR  119.83  3.000
 2OX  CAN  CAS  CAR  119.33  3.000
 2OX  NAK  CAN  CAS  119.62  3.000
 2OX  CAS  CAN  CAO  120.83  3.000
 2OX  NAK  CAN  CAO  119.55  3.000
 2OX  NAL  NAK  CAJ  110.56  3.000
 2OX  NAL  NAK  CAN  120.69  3.000
 2OX  CAJ  NAK  CAN  128.76  3.000
 2OX  H6   CAJ  CAF  132.08  3.000
 2OX  H6   CAJ  NAK  123.60  3.000
 2OX  CAF  CAJ  NAK  104.30  3.000
 2OX  NAM  NAL  NAK  107.94  3.000
 2OX  CAF  NAM  NAL  109.59  3.000
 2OX  CAD  CAF  NAM  122.91  3.000
 2OX  NAM  CAF  CAJ  107.62  3.000
 2OX  CAD  CAF  CAJ  129.47  3.000
 2OX  H7   CAD  CAC  108.44  3.000
 2OX  H7   CAD  NAE  110.22  3.000
 2OX  CAC  CAD  NAE  104.73  3.000
 2OX  H7   CAD  CAF  107.37  3.000
 2OX  NAE  CAD  CAF  113.34  3.000
 2OX  CAC  CAD  CAF  112.67  3.000
 2OX  H8   NAE  CAA  111.44  3.000
 2OX  H8   NAE  CAD  112.18  3.000
 2OX  CAA  NAE  CAD  109.64  3.000
 2OX  H10  CAA  CAB  106.30  3.000
 2OX  H10  CAA  CAG  108.21  3.000
 2OX  CAB  CAA  CAG  115.61  3.000
 2OX  H10  CAA  NAE  111.53  3.000
 2OX  CAG  CAA  NAE  111.89  3.000
 2OX  CAB  CAA  NAE  103.17  3.000
 2OX  H13  CAG  H12  107.51  3.000
 2OX  H13  CAG  H11  107.99  3.000
 2OX  H12  CAG  H11  108.57  3.000
 2OX  H13  CAG  CAA  110.39  3.000
 2OX  H12  CAG  CAA  110.98  3.000
 2OX  H11  CAG  CAA  111.27  3.000
 2OX  H14  CAB  CAC  111.80  3.000
 2OX  H14  CAB  OAH  111.25  3.000
 2OX  CAC  CAB  OAH  111.05  3.000
 2OX  H14  CAB  CAA  111.07  3.000
 2OX  CAC  CAB  CAA  100.81  3.000
 2OX  OAH  CAB  CAA  110.43  3.000
 2OX  H15  OAH  CAB  107.39  3.000
 2OX  H16  CAC  OAI  111.38  3.000
 2OX  H16  CAC  CAB  107.99  3.000
 2OX  OAI  CAC  CAB  114.77  3.000
 2OX  H16  CAC  CAD  109.25  3.000
 2OX  CAB  CAC  CAD  102.85  3.000
 2OX  OAI  CAC  CAD  110.19  3.000
 2OX  H17  OAI  CAC  108.57  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
 2OX  CONST_03  CAR  CAS  CAN  CAO    0.00  0.0  0
 2OX  CONST_04  CAR  CAQ  CAP  CAO    0.00  0.0  0
 2OX  CONST_05  NAK  CAN  CAO  CAP  180.00  0.0  0
 2OX  CONST_06  CAS  CAN  CAO  CAP    0.00  0.0  0
 2OX  CONST_07  CAS  CAR  CAQ  CAP    0.00  0.0  0
 2OX  CONST_08  CAN  CAO  CAP  CAQ    0.00  0.0  0
 2OX  CONST_09  CAN  CAS  CAR  CAQ    0.00  0.0  0
 2OX  CONST_10  NAK  CAN  CAS  CAR  180.00  0.0  0
 2OX  CONST_13  CAF  CAJ  NAK  CAN  180.00  0.0  0
 2OX  CONST_14  NAM  NAL  NAK  CAN  180.00  0.0  0
 2OX  CONST_15  NAM  CAF  CAJ  NAK    0.00  0.0  0
 2OX  CONST_16  CAF  NAM  NAL  NAK    0.00  0.0  0
 2OX  CONST_17  NAL  NAM  CAF  CAJ    0.00  0.0  0
 2OX  CONST_18  NAM  NAL  NAK  CAJ    0.00  0.0  0
 2OX  CONST_19  CAF  CAJ  NAK  NAL    0.00  0.0  0
 2OX  CONST_20  CAD  CAF  CAJ  NAK  180.00  0.0  0
 2OX  CONST_21  CAD  CAF  NAM  NAL  180.00  0.0  0
 2OX  CONST_22  H5   CAS  CAN  CAO  180.00  0.0  0
 2OX  CONST_23  H3   CAQ  CAP  CAO  180.00  0.0  0
 2OX  CONST_24  H4   CAR  CAQ  CAP  180.00  0.0  0
 2OX  CONST_25  H1   CAO  CAP  CAQ  180.00  0.0  0
 2OX  CONST_26  H2   CAP  CAQ  CAR  180.00  0.0  0
 2OX  CONST_27  H6   CAJ  NAK  CAN    0.00  0.0  0

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
 2OX  chir_01  CAD  CAC  NAE  CAF  negativ
 2OX  chir_02  CAA  NAE  CAB  CAG  positiv
 2OX  chir_03  CAB  OAH  CAA  CAC  positiv
 2OX  chir_04  CAC  OAI  CAB  CAD  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
 2OX  plan-1  CAN  0.020
 2OX  plan-1  NAK  0.020
 2OX  plan-1  CAJ  0.020
 2OX  plan-1  NAL  0.020
 2OX  plan-1  NAM  0.020
 2OX  plan-1  CAF  0.020
 2OX  plan-1  CAD  0.020
 2OX  plan-1  H6   0.020
 2OX  plan-2  CAO  0.020
 2OX  plan-2  CAP  0.020
 2OX  plan-2  CAQ  0.020
 2OX  plan-2  CAR  0.020
 2OX  plan-2  CAS  0.020
 2OX  plan-2  CAN  0.020
 2OX  plan-2  NAK  0.020
 2OX  plan-2  H1   0.020
 2OX  plan-2  H2   0.020
 2OX  plan-2  H3   0.020
 2OX  plan-2  H4   0.020
 2OX  plan-2  H5   0.020

