# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 08:22:43 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: (4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)[C@@H]2NC(=O)c3[nH]nc(c4ccccc4)c23
#
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
 3A8  3A8  (4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one  ligand  35  22  .  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_3A8
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
 3A8  CAJ  C  CR16  0  -0.287   1.5121   1.2830  -0.7472
 3A8  CAH  C  CR16  0  -0.322   1.5030   2.5791  -1.2259
 3A8  CAP  C  CR6   0   0.346   1.1516   3.6327  -0.3796
 3A8  OAB  O  OH1   0  -0.629   1.1573   4.8770  -0.8949
 3A8  CAI  C  CR16  0  -0.373   0.8150   3.3651   0.9425
 3A8  CAK  C  CR16  0  -0.306   0.8319   2.0568   1.4077
 3A8  CAR  C  CR6   0   0.166   1.1751   1.0024   0.5754
 3A8  CAV  C  CR15  0  -0.232   1.1908  -0.4148   1.0948
 3A8  CAU  C  CR55  0  -0.020   0.4184  -1.3930   0.2650
 3A8  NAM  N  NR15  0  -0.653   2.5217  -1.0196   1.0303
 3A8  CAO  C  CR5   0   0.544   2.6261  -2.1685   0.3158
 3A8  OAA  O  O     0  -0.468   3.6219  -2.8428   0.1353
 3A8  CAT  C  CR55  0   0.200   1.2524  -2.3768  -0.1711
 3A8  NAN  N  NR15  0  -0.495   0.5392  -3.2075  -0.9392
 3A8  NAL  N  N     0  -0.268  -0.7219  -2.8118  -1.0253
 3A8  CAS  C  CR5   0   0.174  -0.8330  -1.6980  -0.3018
 3A8  CAQ  C  CR6   0   0.062  -2.1068  -0.9851  -0.1996
 3A8  CAF  C  CR16  0  -0.291  -3.1618  -1.2698  -1.0694
 3A8  CAD  C  CR16  0  -0.242  -4.3627  -0.5860  -0.9667
 3A8  CAC  C  CR16  0  -0.265  -4.5323   0.3946   0.0036
 3A8  CAE  C  CR16  0  -0.239  -3.4896   0.6833   0.8730
 3A8  CAG  C  CR16  0  -0.328  -2.2878  -0.0025   0.7733
 3A8  H1   H  HCR6  0   0.255   1.7854   0.4786  -1.4207
 3A8  H2   H  HCR6  0   0.266   1.7659   2.7842  -2.2562
 3A8  H3   H  HOH1  0   0.474   0.9085   5.5215  -0.2230
 3A8  H4   H  HCR6  0   0.271   0.5429   4.1717   1.6139
 3A8  H5   H  HCR6  0   0.260   0.5718   1.8653   2.4424
 3A8  H6   H  HCR5  0   0.291   0.8453  -0.4154   2.1343
 3A8  H7   H  HNR5  0   0.409   3.3081  -0.6184   1.5175
 3A8  H8   H  HNR5  0   0.428   0.8375  -4.0439  -1.4165
 3A8  H9   H  HCR6  0   0.253  -3.0390  -2.0258  -1.8335
 3A8  H10  H  HCR6  0   0.259  -5.1694  -0.8172  -1.6503
 3A8  H11  H  HCR6  0   0.258  -5.4703   0.9287   0.0804
 3A8  H12  H  HCR6  0   0.260  -3.6091   1.4420   1.6353
 3A8  H13  H  HCR6  0   0.241  -1.4935   0.2282   1.4708

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
 3A8  CAE  CAC  aromatic  1.388  0.020  1.388
 3A8  CAE  CAG  aromatic  1.387  0.020  1.387
 3A8  CAC  CAD  aromatic  1.390  0.020  1.390
 3A8  CAG  CAQ  aromatic  1.395  0.020  1.395
 3A8  CAD  CAF  aromatic  1.386  0.020  1.386
 3A8  CAQ  CAF  aromatic  1.397  0.020  1.397
 3A8  CAQ  CAS  single    1.463  0.020  1.463
 3A8  OAB  CAP  single    1.347  0.020  1.347
 3A8  CAI  CAP  aromatic  1.390  0.020  1.390
 3A8  CAI  CAK  aromatic  1.389  0.020  1.389
 3A8  CAP  CAH  aromatic  1.396  0.020  1.396
 3A8  CAS  NAL  aromatic  1.333  0.020  1.333
 3A8  CAS  CAU  aromatic  1.407  0.020  1.407
 3A8  NAL  NAN  aromatic  1.325  0.020  1.325
 3A8  CAK  CAR  aromatic  1.386  0.020  1.386
 3A8  CAH  CAJ  aromatic  1.382  0.020  1.382
 3A8  NAN  CAT  aromatic  1.337  0.020  1.337
 3A8  CAU  CAT  aromatic  1.361  0.020  1.361
 3A8  CAU  CAV  single    1.497  0.020  1.497
 3A8  CAR  CAJ  aromatic  1.393  0.020  1.393
 3A8  CAR  CAV  single    1.509  0.020  1.509
 3A8  CAT  CAO  single    1.472  0.020  1.472
 3A8  CAV  NAM  single    1.463  0.020  1.463
 3A8  CAO  NAM  single    1.357  0.020  1.357
 3A8  CAO  OAA  double    1.216  0.020  1.216
 3A8  CAJ  H1   single    0.930  0.020  1.080
 3A8  CAH  H2   single    0.930  0.020  1.080
 3A8  OAB  H3   single    0.850  0.020  0.980
 3A8  CAI  H4   single    0.930  0.020  1.080
 3A8  CAK  H5   single    0.930  0.020  1.080
 3A8  CAV  H6   single    0.970  0.020  1.090
 3A8  NAM  H7   single    0.860  0.020  1.020
 3A8  NAN  H8   single    0.860  0.020  1.020
 3A8  CAF  H9   single    0.930  0.020  1.080
 3A8  CAD  H10  single    0.930  0.020  1.080
 3A8  CAC  H11  single    0.930  0.020  1.080
 3A8  CAE  H12  single    0.930  0.020  1.080
 3A8  CAG  H13  single    0.930  0.020  1.080

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
 3A8  H1   CAJ  CAR  120.08  3.000
 3A8  H1   CAJ  CAH  118.84  3.000
 3A8  CAR  CAJ  CAH  121.08  3.000
 3A8  H2   CAH  CAP  119.65  3.000
 3A8  H2   CAH  CAJ  120.38  3.000
 3A8  CAP  CAH  CAJ  119.96  3.000
 3A8  CAI  CAP  OAB  122.87  3.000
 3A8  CAI  CAP  CAH  119.47  3.000
 3A8  OAB  CAP  CAH  117.66  3.000
 3A8  H3   OAB  CAP  110.48  3.000
 3A8  H4   CAI  CAK  119.77  3.000
 3A8  H4   CAI  CAP  120.43  3.000
 3A8  CAK  CAI  CAP  119.80  3.000
 3A8  H5   CAK  CAR  119.88  3.000
 3A8  H5   CAK  CAI  118.90  3.000
 3A8  CAR  CAK  CAI  121.22  3.000
 3A8  CAV  CAR  CAK  120.66  3.000
 3A8  CAV  CAR  CAJ  120.88  3.000
 3A8  CAK  CAR  CAJ  118.46  3.000
 3A8  H6   CAV  NAM  109.17  3.000
 3A8  H6   CAV  CAU  111.27  3.000
 3A8  NAM  CAV  CAU  100.06  3.000
 3A8  H6   CAV  CAR  108.90  3.000
 3A8  NAM  CAV  CAR  112.48  3.000
 3A8  CAU  CAV  CAR  114.66  3.000
 3A8  CAS  CAU  CAT  105.02  3.000
 3A8  CAT  CAU  CAV  109.49  3.000
 3A8  CAS  CAU  CAV  145.44  3.000
 3A8  H7   NAM  CAO  122.09  3.000
 3A8  H7   NAM  CAV  121.57  3.000
 3A8  CAO  NAM  CAV  116.31  3.000
 3A8  CAT  CAO  OAA  129.53  3.000
 3A8  OAA  CAO  NAM  127.64  3.000
 3A8  CAT  CAO  NAM  102.83  3.000
 3A8  NAN  CAT  CAO  140.84  3.000
 3A8  CAO  CAT  CAU  111.31  3.000
 3A8  NAN  CAT  CAU  107.83  3.000
 3A8  H8   NAN  NAL  119.92  3.000
 3A8  H8   NAN  CAT  129.02  3.000
 3A8  NAL  NAN  CAT  111.07  3.000
 3A8  CAS  NAL  NAN  107.09  3.000
 3A8  CAQ  CAS  NAL  121.17  3.000
 3A8  NAL  CAS  CAU  109.00  3.000
 3A8  CAQ  CAS  CAU  129.82  3.000
 3A8  CAG  CAQ  CAF  118.69  3.000
 3A8  CAF  CAQ  CAS  120.98  3.000
 3A8  CAG  CAQ  CAS  120.33  3.000
 3A8  H9   CAF  CAD  119.70  3.000
 3A8  H9   CAF  CAQ  119.78  3.000
 3A8  CAD  CAF  CAQ  120.53  3.000
 3A8  H10  CAD  CAC  120.05  3.000
 3A8  H10  CAD  CAF  119.58  3.000
 3A8  CAC  CAD  CAF  120.37  3.000
 3A8  H11  CAC  CAE  120.27  3.000
 3A8  H11  CAC  CAD  120.23  3.000
 3A8  CAE  CAC  CAD  119.50  3.000
 3A8  H12  CAE  CAG  119.53  3.000
 3A8  H12  CAE  CAC  120.27  3.000
 3A8  CAG  CAE  CAC  120.20  3.000
 3A8  H13  CAG  CAE  118.97  3.000
 3A8  H13  CAG  CAQ  120.31  3.000
 3A8  CAE  CAG  CAQ  120.72  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
 3A8  CONST_01  CAI  CAP  CAH  CAJ    0.00  0.0  0
 3A8  CONST_02  CAI  CAK  CAR  CAJ    0.00  0.0  0
 3A8  CONST_03  CAK  CAI  CAP  CAH    0.00  0.0  0
 3A8  CONST_04  CAK  CAR  CAJ  CAH    0.00  0.0  0
 3A8  CONST_05  CAR  CAK  CAI  CAP    0.00  0.0  0
 3A8  CONST_06  CAR  CAJ  CAH  CAP    0.00  0.0  0
 3A8  CONST_07  CAG  CAQ  CAS  CAU    0.00  0.0  0
 3A8  CONST_08  CAF  CAQ  CAS  CAU  180.00  0.0  0
 3A8  CONST_09  NAN  NAL  CAS  CAU    0.00  0.0  0
 3A8  CONST_10  NAL  NAN  CAT  CAU    0.00  0.0  0
 3A8  CONST_11  CAS  NAL  NAN  CAT    0.00  0.0  0
 3A8  CONST_12  CAQ  CAS  CAU  CAT  180.00  0.0  0
 3A8  CONST_13  NAL  CAS  CAU  CAT    0.00  0.0  0
 3A8  CONST_14  CAQ  CAS  NAL  NAN  180.00  0.0  0
 3A8  CONST_15  CAS  CAU  CAT  NAN    0.00  0.0  0
 3A8  CONST_16  CAG  CAQ  CAS  NAL  180.00  0.0  0
 3A8  CONST_17  CAF  CAQ  CAS  NAL    0.00  0.0  0
 3A8  CONST_18  CAE  CAG  CAQ  CAS  180.00  0.0  0
 3A8  CONST_19  CAD  CAF  CAQ  CAS  180.00  0.0  0
 3A8  CONST_20  CAC  CAE  CAG  CAQ    0.00  0.0  0
 3A8  CONST_21  CAC  CAD  CAF  CAQ    0.00  0.0  0
 3A8  CONST_22  CAE  CAC  CAD  CAF    0.00  0.0  0
 3A8  CONST_23  CAE  CAG  CAQ  CAF    0.00  0.0  0
 3A8  CONST_24  CAG  CAE  CAC  CAD    0.00  0.0  0
 3A8  CONST_25  CAG  CAQ  CAF  CAD    0.00  0.0  0
 3A8  CONST_26  CAV  CAR  CAJ  CAH  180.00  0.0  0
 3A8  CONST_27  CAV  CAR  CAK  CAI  180.00  0.0  0
 3A8  CONST_28  CAQ  CAS  CAU  CAV    0.00  0.0  0
 3A8  CONST_29  CAT  CAO  NAM  CAV    0.00  0.0  0
 3A8  CONST_30  OAB  CAP  CAH  CAJ  180.00  0.0  0
 3A8  CONST_31  CAK  CAI  CAP  OAB  180.00  0.0  0
 3A8  CONST_32  OAA  CAO  NAM  CAV  180.00  0.0  0
 3A8  CONST_33  H5   CAK  CAR  CAJ  180.00  0.0  0
 3A8  CONST_34  H4   CAI  CAP  CAH  180.00  0.0  0
 3A8  CONST_35  H1   CAJ  CAH  CAP  180.00  0.0  0
 3A8  CONST_36  H2   CAH  CAP  CAI  180.00  0.0  0
 3A8  CONST_37  H8   NAN  CAT  CAU  180.00  0.0  0
 3A8  CONST_38  H13  CAG  CAQ  CAS    0.00  0.0  0
 3A8  CONST_39  H9   CAF  CAQ  CAS    0.00  0.0  0
 3A8  CONST_40  H12  CAE  CAG  CAQ  180.00  0.0  0
 3A8  CONST_41  H10  CAD  CAF  CAQ  180.00  0.0  0
 3A8  CONST_42  H11  CAC  CAD  CAF  180.00  0.0  0
 3A8  CONST_43  H7   NAM  CAO  CAT  180.00  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
 3A8  chir_01  CAV  CAU  CAR  NAM  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
 3A8  plan-1  CAJ  0.020
 3A8  plan-1  CAH  0.020
 3A8  plan-1  CAP  0.020
 3A8  plan-1  OAB  0.020
 3A8  plan-1  CAI  0.020
 3A8  plan-1  CAK  0.020
 3A8  plan-1  CAR  0.020
 3A8  plan-1  CAV  0.020
 3A8  plan-1  H1   0.020
 3A8  plan-1  H2   0.020
 3A8  plan-1  H4   0.020
 3A8  plan-1  H5   0.020
 3A8  plan-2  CAS  0.020
 3A8  plan-2  CAQ  0.020
 3A8  plan-2  CAF  0.020
 3A8  plan-2  CAD  0.020
 3A8  plan-2  CAC  0.020
 3A8  plan-2  CAE  0.020
 3A8  plan-2  CAG  0.020
 3A8  plan-2  H9   0.020
 3A8  plan-2  H10  0.020
 3A8  plan-2  H11  0.020
 3A8  plan-2  H12  0.020
 3A8  plan-2  H13  0.020
 3A8  plan-3  CAV  0.020
 3A8  plan-3  CAU  0.020
 3A8  plan-3  NAM  0.020
 3A8  plan-3  CAO  0.020
 3A8  plan-3  OAA  0.020
 3A8  plan-3  CAT  0.020
 3A8  plan-3  NAN  0.020
 3A8  plan-3  NAL  0.020
 3A8  plan-3  CAS  0.020
 3A8  plan-3  CAQ  0.020
 3A8  plan-3  H7   0.020
 3A8  plan-3  H8   0.020

