# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 16:45:38 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc2cc(nn2c(C)c1CCC(O)=O)c3ccc(Br)cc3
#
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
 93T  93T  '3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid'  ligand  38  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_93T
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
 93T  CAH  C   CR16   0  -0.322   2.9551  -1.2888  -0.2045
 93T  CAF  C   CR16   0  -0.205   4.3110  -1.0028  -0.2265
 93T  CAQ  C   CR6    0  -0.126   4.7311   0.2976   0.0099
 93T  BR   BR  BR     0  -0.043   6.5752   0.6988  -0.0152
 93T  CAG  C   CR16   0  -0.209   3.8141   1.3074   0.2652
 93T  CAI  C   CR16   0  -0.283   2.4627   1.0049   0.2845
 93T  CAS  C   CR6    0   0.055   2.0118  -0.2948   0.0510
 93T  CAT  C   CR5    0   0.347   0.5816  -0.6078   0.0805
 93T  CAJ  C   CR15   0  -0.629  -0.0301  -1.8559  -0.0868
 93T  NAN  N   N      0  -0.341  -0.3068   0.3623   0.2968
 93T  NAW  N   N      0  -0.397  -1.4880  -0.2463   0.2772
 93T  CAR  C   CR6    0   0.395  -2.6875   0.3703   0.4703
 93T  CAB  C   CH3    0  -0.733  -2.6439   1.8412   0.6804
 93T  CAV  C   CR56   0   0.573  -1.3856  -1.5994   0.0457
 93T  NAM  N   N      0  -0.461  -2.4695  -2.3804  -0.0136
 93T  CAP  C   CR6    0   0.226  -3.6381  -1.8208   0.1741
 93T  CAA  C   CH3    0  -0.758  -4.8312  -2.7226   0.1086
 93T  CAU  C   CR6    0  -0.065  -3.8057  -0.4224   0.4387
 93T  CAL  C   CH2    0  -0.545  -5.1822   0.1569   0.6233
 93T  CAK  C   CH2    0  -0.576  -5.7674   0.6855  -0.6840
 93T  CAO  C   C      0   0.417  -7.1982   1.2455  -0.5795
 93T  OAD  O   O      0  -0.605  -7.8027   1.0926   0.4997
 93T  OAC  O   OC    -1  -0.626  -7.6394   1.8021  -1.6058
 93T  H1   H   HCR6   0   0.261   2.6415  -2.3070  -0.3938
 93T  H2   H   HCR6   0   0.282   5.0220  -1.7930  -0.4261
 93T  H3   H   HCR6   0   0.281   4.1384   2.3224   0.4514
 93T  H4   H   HCR6   0   0.266   1.7516   1.7947   0.4858
 93T  H5   H   HCR5   0   0.270   0.4244  -2.8138  -0.2747
 93T  H6   H   HCH3   0   0.272  -2.2615   2.3401  -0.2118
 93T  H7   H   HCH3   0   0.265  -3.6272   2.2446   0.8973
 93T  H8   H   HCH3   0   0.271  -1.9733   2.0973   1.5011
 93T  H9   H   HCH3   0   0.262  -4.5301  -3.7179  -0.2088
 93T  H10  H   HCH3   0   0.261  -5.3136  -2.8050   1.0847
 93T  H11  H   HCH3   0   0.255  -5.5833  -2.3468  -0.5860
 93T  H12  H   HCH2   0   0.251  -5.8457  -0.5990   1.0417
 93T  H13  H   HCH2   0   0.247  -5.1561   0.9547   1.3667
 93T  H14  H   HCH2   0   0.232  -5.1153   1.4623  -1.0965
 93T  H15  H   HCH2   0   0.234  -5.7682  -0.1103  -1.4384

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
 93T  CAG  CAI  aromatic  1.385  0.020  1.385
 93T  CAG  CAQ  aromatic  1.388  0.020  1.388
 93T  CAI  CAS  aromatic  1.395  0.020  1.395
 93T  BR   CAQ  single    1.887  0.020  1.887
 93T  CAJ  CAV  aromatic  1.386  0.020  1.386
 93T  CAJ  CAT  aromatic  1.400  0.020  1.400
 93T  CAQ  CAF  aromatic  1.387  0.020  1.387
 93T  CAS  CAT  single    1.464  0.020  1.464
 93T  CAS  CAH  aromatic  1.394  0.020  1.394
 93T  NAM  CAV  aromatic  1.337  0.020  1.337
 93T  NAM  CAP  aromatic  1.309  0.020  1.309
 93T  CAV  NAW  aromatic  1.377  0.020  1.377
 93T  CAT  NAN  aromatic  1.333  0.020  1.333
 93T  CAA  CAP  single    1.497  0.020  1.497
 93T  CAF  CAH  aromatic  1.386  0.020  1.386
 93T  CAP  CAU  aromatic  1.433  0.020  1.433
 93T  NAN  NAW  aromatic  1.329  0.020  1.329
 93T  NAW  CAR  aromatic  1.363  0.020  1.363
 93T  CAU  CAR  aromatic  1.371  0.020  1.371
 93T  CAU  CAL  single    1.505  0.020  1.505
 93T  CAR  CAB  single    1.486  0.020  1.486
 93T  OAD  CAO  deloc     1.246  0.020  1.246
 93T  CAL  CAK  single    1.527  0.020  1.527
 93T  CAO  OAC  deloc     1.248  0.020  1.248
 93T  CAO  CAK  single    1.540  0.020  1.540
 93T  CAH  H1   single    0.930  0.020  1.080
 93T  CAF  H2   single    0.930  0.020  1.080
 93T  CAG  H3   single    0.930  0.020  1.080
 93T  CAI  H4   single    0.930  0.020  1.080
 93T  CAJ  H5   single    0.930  0.020  1.080
 93T  CAB  H6   single    0.970  0.020  1.090
 93T  CAB  H7   single    0.970  0.020  1.090
 93T  CAB  H8   single    0.970  0.020  1.090
 93T  CAA  H9   single    0.970  0.020  1.090
 93T  CAA  H10  single    0.970  0.020  1.090
 93T  CAA  H11  single    0.970  0.020  1.090
 93T  CAL  H12  single    0.970  0.020  1.090
 93T  CAL  H13  single    0.970  0.020  1.090
 93T  CAK  H14  single    0.970  0.020  1.090
 93T  CAK  H15  single    0.970  0.020  1.090

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
 93T  H1   CAH  CAS  120.45  3.000
 93T  H1   CAH  CAF  118.36  3.000
 93T  CAS  CAH  CAF  121.19  3.000
 93T  H2   CAF  CAQ  121.16  3.000
 93T  H2   CAF  CAH  119.69  3.000
 93T  CAQ  CAF  CAH  119.16  3.000
 93T  CAG  CAQ  BR   119.57  3.000
 93T  BR   CAQ  CAF  119.54  3.000
 93T  CAG  CAQ  CAF  120.89  3.000
 93T  H3   CAG  CAI  119.68  3.000
 93T  H3   CAG  CAQ  121.09  3.000
 93T  CAI  CAG  CAQ  119.24  3.000
 93T  H4   CAI  CAS  119.92  3.000
 93T  H4   CAI  CAG  118.98  3.000
 93T  CAS  CAI  CAG  121.10  3.000
 93T  CAT  CAS  CAI  120.75  3.000
 93T  CAT  CAS  CAH  120.82  3.000
 93T  CAI  CAS  CAH  118.43  3.000
 93T  NAN  CAT  CAJ  112.15  3.000
 93T  NAN  CAT  CAS  119.91  3.000
 93T  CAJ  CAT  CAS  127.94  3.000
 93T  H5   CAJ  CAV  126.45  3.000
 93T  H5   CAJ  CAT  129.02  3.000
 93T  CAV  CAJ  CAT  104.53  3.000
 93T  NAW  NAN  CAT  104.87  3.000
 93T  CAV  NAW  CAR  122.28  3.000
 93T  CAR  NAW  NAN  124.98  3.000
 93T  CAV  NAW  NAN  112.74  3.000
 93T  CAU  CAR  CAB  126.82  3.000
 93T  CAB  CAR  NAW  116.23  3.000
 93T  CAU  CAR  NAW  116.95  3.000
 93T  H8   CAB  H7   108.64  3.000
 93T  H8   CAB  H6   107.01  3.000
 93T  H7   CAB  H6   108.12  3.000
 93T  H8   CAB  CAR  110.91  3.000
 93T  H7   CAB  CAR  111.69  3.000
 93T  H6   CAB  CAR  110.31  3.000
 93T  NAM  CAV  NAW  121.42  3.000
 93T  NAW  CAV  CAJ  105.70  3.000
 93T  NAM  CAV  CAJ  132.88  3.000
 93T  CAP  NAM  CAV  117.87  3.000
 93T  CAU  CAP  CAA  120.18  3.000
 93T  CAU  CAP  NAM  123.23  3.000
 93T  CAA  CAP  NAM  116.59  3.000
 93T  H11  CAA  H10  106.90  3.000
 93T  H11  CAA  H9   108.70  3.000
 93T  H10  CAA  H9   108.32  3.000
 93T  H11  CAA  CAP  111.71  3.000
 93T  H10  CAA  CAP  111.00  3.000
 93T  H9   CAA  CAP  110.09  3.000
 93T  CAL  CAU  CAP  120.35  3.000
 93T  CAL  CAU  CAR  121.37  3.000
 93T  CAP  CAU  CAR  118.23  3.000
 93T  H13  CAL  H12  105.09  3.000
 93T  H13  CAL  CAK  109.84  3.000
 93T  H12  CAL  CAK  109.62  3.000
 93T  H13  CAL  CAU  110.08  3.000
 93T  H12  CAL  CAU  109.70  3.000
 93T  CAK  CAL  CAU  112.26  3.000
 93T  H15  CAK  H14  104.84  3.000
 93T  H15  CAK  CAO  108.05  3.000
 93T  H14  CAK  CAO  108.72  3.000
 93T  H15  CAK  CAL  109.76  3.000
 93T  H14  CAK  CAL  109.88  3.000
 93T  CAO  CAK  CAL  115.08  3.000
 93T  OAC  CAO  OAD  126.53  3.000
 93T  OAC  CAO  CAK  115.77  3.000
 93T  OAD  CAO  CAK  117.69  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
 93T  CONST_01  CAG  CAI  CAS  CAH    0.00   0.0  0
 93T  CONST_02  CAJ  CAT  CAS  CAH    0.00   0.0  0
 93T  CONST_03  NAN  CAT  CAS  CAH  180.00   0.0  0
 93T  CONST_04  CAG  CAQ  CAF  CAH    0.00   0.0  0
 93T  CONST_05  CAI  CAG  CAQ  CAF    0.00   0.0  0
 93T  CONST_06  CAI  CAS  CAH  CAF    0.00   0.0  0
 93T  CONST_07  CAT  CAS  CAH  CAF  180.00   0.0  0
 93T  CONST_08  CAS  CAI  CAG  CAQ    0.00   0.0  0
 93T  CONST_09  CAS  CAH  CAF  CAQ    0.00   0.0  0
 93T  CONST_10  CAT  CAS  CAI  CAG  180.00   0.0  0
 93T  CONST_11  CAJ  CAT  CAS  CAI  180.00   0.0  0
 93T  CONST_12  NAN  CAT  CAS  CAI    0.00   0.0  0
 93T  CONST_13  CAV  CAJ  CAT  CAS  180.00   0.0  0
 93T  CONST_14  NAW  NAN  CAT  CAS  180.00   0.0  0
 93T  CONST_15  NAM  CAV  CAJ  CAT  180.00   0.0  0
 93T  CONST_16  NAW  CAV  CAJ  CAT    0.00   0.0  0
 93T  CONST_17  CAV  NAW  NAN  CAT    0.00   0.0  0
 93T  CONST_18  CAR  NAW  NAN  CAT  180.00   0.0  0
 93T  CONST_19  CAP  NAM  CAV  CAJ  180.00   0.0  0
 93T  CONST_20  NAN  NAW  CAV  CAJ    0.00   0.0  0
 93T  CONST_21  CAR  NAW  CAV  CAJ  180.00   0.0  0
 93T  CONST_22  NAW  NAN  CAT  CAJ    0.00   0.0  0
 93T  CONST_23  CAV  CAJ  CAT  NAN    0.00   0.0  0
 93T  CONST_24  NAM  CAV  NAW  NAN  180.00   0.0  0
 93T  CONST_25  CAU  CAR  NAW  NAN  180.00   0.0  0
 93T  CONST_26  CAP  NAM  CAV  NAW    0.00   0.0  0
 93T  CONST_27  CAP  CAU  CAR  NAW    0.00   0.0  0
 93T  CONST_28  NAM  CAV  NAW  CAR    0.00   0.0  0
 93T  CONST_29  NAM  CAP  CAU  CAR    0.00   0.0  0
 93T  CONST_30  CAU  CAP  NAM  CAV    0.00   0.0  0
 93T  CONST_31  CAU  CAR  NAW  CAV    0.00   0.0  0
 93T  CONST_32  BR   CAQ  CAF  CAH  180.00   0.0  0
 93T  CONST_33  CAI  CAG  CAQ  BR   180.00   0.0  0
 93T  CONST_34  CAB  CAR  NAW  NAN    0.00   0.0  0
 93T  CONST_35  CAL  CAU  CAR  NAW  180.00   0.0  0
 93T  CONST_36  CAA  CAP  CAU  CAR  180.00   0.0  0
 93T  CONST_37  CAV  NAW  CAR  CAB  180.00   0.0  0
 93T  CONST_38  CAP  CAU  CAR  CAB  180.00   0.0  0
 93T  CONST_39  CAA  CAP  NAM  CAV  180.00   0.0  0
 93T  CONST_40  CAL  CAU  CAP  NAM  180.00   0.0  0
 93T  CONST_41  H4   CAI  CAS  CAH  180.00   0.0  0
 93T  CONST_42  H3   CAG  CAQ  CAF  180.00   0.0  0
 93T  CONST_43  H1   CAH  CAF  CAQ  180.00   0.0  0
 93T  CONST_44  H2   CAF  CAQ  CAG  180.00   0.0  0
 93T  CONST_45  H5   CAJ  CAT  CAS    0.00   0.0  0
 93T  Var_01    CAK  CAL  CAU  CAR   85.27  30.0  2
 93T  Var_02    H6   CAB  CAR  NAW   63.84  30.0  2
 93T  Var_03    H9   CAA  CAP  NAM   -6.66  30.0  2
 93T  Var_04    CAO  CAK  CAL  CAU  177.79  30.0  3
 93T  Var_05    OAD  CAO  CAK  CAL   -7.54  30.0  2

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
 93T  plan-1  CAH  0.020
 93T  plan-1  CAF  0.020
 93T  plan-1  CAQ  0.020
 93T  plan-1  BR   0.020
 93T  plan-1  CAG  0.020
 93T  plan-1  CAI  0.020
 93T  plan-1  CAS  0.020
 93T  plan-1  CAT  0.020
 93T  plan-1  H1   0.020
 93T  plan-1  H2   0.020
 93T  plan-1  H3   0.020
 93T  plan-1  H4   0.020
 93T  plan-2  CAS  0.020
 93T  plan-2  CAT  0.020
 93T  plan-2  CAJ  0.020
 93T  plan-2  NAN  0.020
 93T  plan-2  NAW  0.020
 93T  plan-2  CAR  0.020
 93T  plan-2  CAB  0.020
 93T  plan-2  CAV  0.020
 93T  plan-2  NAM  0.020
 93T  plan-2  CAP  0.020
 93T  plan-2  CAA  0.020
 93T  plan-2  CAU  0.020
 93T  plan-2  CAL  0.020
 93T  plan-2  H5   0.020
 93T  plan-3  CAK  0.020
 93T  plan-3  CAO  0.020
 93T  plan-3  OAD  0.020
 93T  plan-3  OAC  0.020

