# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:18:06 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: (5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C1=NN([C@H](O)C1)c2sc3cc(Cl)ccc3n2
#
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
 BBP  BBP  (5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-ol  ligand  36  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BBP
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
 BBP  CL1   CL  CL    0  -0.130  -5.9716  -1.0556  -0.3068
 BBP  C4    C   CR6   0  -0.059  -4.4211  -0.2976  -0.1299
 BBP  C3    C   CR16  0  -0.215  -4.3502   1.0910  -0.0452
 BBP  C2    C   CR16  0  -0.324  -3.1235   1.7157   0.0980
 BBP  C5    C   CR16  0  -0.242  -3.2884  -1.0931  -0.0768
 BBP  C6    C   CR56  0  -0.253  -2.0704  -0.4507   0.0678
 BBP  S1    S   S2    0   0.221  -0.4855  -1.1653   0.1549
 BBP  C7    C   CR56  0   0.379  -1.9631   0.9480   0.1581
 BBP  N1    N   N     0  -0.491  -0.6861   1.4329   0.2942
 BBP  C1    C   CR5   0   0.332   0.1620   0.4572   0.3169
 BBP  N2    N   NR5   0  -0.412   1.4845   0.6210   0.4697
 BBP  C8    C   CR15  0   0.197   2.1606   1.9187   0.3724
 BBP  O1    O   OH1   0  -0.649   1.9413   2.5347  -0.8540
 BBP  N3    N   N     0  -0.239   2.3185  -0.4429   0.2482
 BBP  C10   C   CR5   0   0.334   3.5188  -0.0183   0.2363
 BBP  C9    C   CH2   0  -0.608   3.6121   1.4617   0.4940
 BBP  C11   C   CT    0  -0.196   4.6960  -0.9150  -0.0128
 BBP  C12   C   CH3   0  -0.636   4.2677  -2.3803  -0.0551
 BBP  C13   C   CH3   0  -0.640   5.3192  -0.5250  -1.3613
 BBP  C14   C   CH3   0  -0.647   5.7283  -0.7105   1.1026
 BBP  H3    H   HCR6  0   0.281  -5.2535   1.6837  -0.0907
 BBP  H2    H   HCR6  0   0.271  -3.0650   2.7942   0.1596
 BBP  H5    H   HCR6  0   0.292  -3.3565  -2.1702  -0.1437
 BBP  HO1   H   HOH1  0   0.463   1.0527   2.9108  -0.8490
 BBP  H9    H   HCH2  0   0.289   4.2649   1.9895  -0.2016
 BBP  H9A   H   HCH2  0   0.302   3.9943   1.6422   1.5013
 BBP  H312  H   HCH3  0   0.231   5.1361  -3.0099  -0.2544
 BBP  H212  H   HCH3  0   0.231   3.8324  -2.6978   0.8931
 BBP  H112  H   HCH3  0   0.232   3.5328  -2.5647  -0.8389
 BBP  H313  H   HCH3  0   0.240   6.1777  -1.1651  -1.5714
 BBP  H213  H   HCH3  0   0.237   4.6034  -0.6433  -2.1763
 BBP  H113  H   HCH3  0   0.233   5.6714   0.5076  -1.3676
 BBP  H314  H   HCH3  0   0.237   6.0871   0.3190   1.1440
 BBP  H214  H   HCH3  0   0.237   5.3159  -0.9659   2.0803
 BBP  H114  H   HCH3  0   0.240   6.5933  -1.3517   0.9257
 BBP  H8    H   HCR5  0   0.263   1.8388   2.5479   1.2045

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
 BBP  CL1   C4    single    1.735  0.020  1.735
 BBP  C5    C4    aromatic  1.385  0.020  1.385
 BBP  C4    C3    aromatic  1.393  0.020  1.393
 BBP  C3    H3    single    0.930  0.020  1.080
 BBP  C3    C2    aromatic  1.384  0.020  1.384
 BBP  C7    C2    aromatic  1.393  0.020  1.393
 BBP  C2    H2    single    0.930  0.020  1.080
 BBP  H5    C5    single    0.930  0.020  1.080
 BBP  C5    C6    aromatic  1.385  0.020  1.385
 BBP  S1    C6    aromatic  1.741  0.020  1.741
 BBP  C6    C7    aromatic  1.406  0.020  1.406
 BBP  S1    C1    aromatic  1.754  0.020  1.754
 BBP  C7    N1    aromatic  1.373  0.020  1.373
 BBP  C1    N1    aromatic  1.293  0.020  1.293
 BBP  C1    N2    single    1.341  0.020  1.341
 BBP  C8    N2    single    1.467  0.020  1.467
 BBP  N2    N3    single    1.370  0.020  1.370
 BBP  O1    C8    single    1.390  0.020  1.390
 BBP  C8    C9    single    1.527  0.020  1.527
 BBP  C8    H8    single    0.970  0.020  1.090
 BBP  HO1   O1    single    0.850  0.020  0.980
 BBP  N3    C10   double    1.273  0.020  1.273
 BBP  C9    C10   single    1.505  0.020  1.505
 BBP  C10   C11   single    1.501  0.020  1.501
 BBP  H9    C9    single    0.970  0.020  1.090
 BBP  C9    H9A   single    0.970  0.020  1.090
 BBP  C14   C11   single    1.533  0.020  1.533
 BBP  C11   C12   single    1.527  0.020  1.527
 BBP  C11   C13   single    1.536  0.020  1.536
 BBP  H312  C12   single    0.970  0.020  1.090
 BBP  H212  C12   single    0.970  0.020  1.090
 BBP  C12   H112  single    0.970  0.020  1.090
 BBP  H313  C13   single    0.970  0.020  1.090
 BBP  C13   H113  single    0.970  0.020  1.090
 BBP  C13   H213  single    0.970  0.020  1.090
 BBP  H314  C14   single    0.970  0.020  1.090
 BBP  H114  C14   single    0.970  0.020  1.090
 BBP  C14   H214  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
 BBP  C5    C4   C3    121.91  3.000
 BBP  C3    C4   CL1   119.16  3.000
 BBP  C5    C4   CL1   118.94  3.000
 BBP  H3    C3   C2    119.82  3.000
 BBP  C2    C3   C4    120.09  3.000
 BBP  H3    C3   C4    120.09  3.000
 BBP  H2    C2   C7    120.14  3.000
 BBP  H2    C2   C3    120.25  3.000
 BBP  C7    C2   C3    119.61  3.000
 BBP  H5    C5   C6    121.60  3.000
 BBP  C6    C5   C4    117.19  3.000
 BBP  H5    C5   C4    121.21  3.000
 BBP  C7    C6   S1    109.62  3.000
 BBP  C7    C6   C5    122.38  3.000
 BBP  S1    C6   C5    128.00  3.000
 BBP  C1    S1   C6     87.76  3.000
 BBP  N1    C7   C6    115.39  3.000
 BBP  N1    C7   C2    125.78  3.000
 BBP  C6    C7   C2    118.83  3.000
 BBP  C1    N1   C7    110.20  3.000
 BBP  N2    C1   N1    123.81  3.000
 BBP  N2    C1   S1    119.16  3.000
 BBP  N1    C1   S1    117.02  3.000
 BBP  N3    N2   C8    113.32  3.000
 BBP  N3    N2   C1    119.15  3.000
 BBP  C8    N2   C1    123.72  3.000
 BBP  H8    C8   C9    113.09  3.000
 BBP  H8    C8   O1    111.76  3.000
 BBP  C9    C8   O1    110.67  3.000
 BBP  H8    C8   N2    108.88  3.000
 BBP  C9    C8   N2     99.68  3.000
 BBP  O1    C8   N2    112.20  3.000
 BBP  HO1   O1   C8    108.27  3.000
 BBP  C10   N3   N2    108.45  3.000
 BBP  C11   C10  C9    124.57  3.000
 BBP  C11   C10  N3    122.81  3.000
 BBP  C9    C10  N3    112.62  3.000
 BBP  H9A   C9   H9    107.39  3.000
 BBP  H9A   C9   C10   110.00  3.000
 BBP  H9    C9   C10   113.82  3.000
 BBP  H9A   C9   C8    110.90  3.000
 BBP  H9    C9   C8    111.94  3.000
 BBP  C10   C9   C8    102.82  3.000
 BBP  C14   C11  C13   109.37  3.000
 BBP  C13   C11  C12   109.46  3.000
 BBP  C14   C11  C12   109.69  3.000
 BBP  C13   C11  C10   108.20  3.000
 BBP  C12   C11  C10   110.97  3.000
 BBP  C14   C11  C10   109.13  3.000
 BBP  H112  C12  H212  107.87  3.000
 BBP  H112  C12  H312  107.92  3.000
 BBP  H212  C12  H312  107.97  3.000
 BBP  H112  C12  C11   111.80  3.000
 BBP  H212  C12  C11   111.54  3.000
 BBP  H312  C12  C11   109.60  3.000
 BBP  H113  C13  H213  108.06  3.000
 BBP  H213  C13  H313  107.97  3.000
 BBP  H113  C13  H313  107.47  3.000
 BBP  H213  C13  C11   111.23  3.000
 BBP  H113  C13  C11   112.12  3.000
 BBP  H313  C13  C11   109.83  3.000
 BBP  H114  C14  H214  107.89  3.000
 BBP  H214  C14  H314  108.13  3.000
 BBP  H114  C14  H314  107.45  3.000
 BBP  H214  C14  C11   111.47  3.000
 BBP  H114  C14  C11   109.71  3.000
 BBP  H314  C14  C11   112.01  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
 BBP  CONST_01  S1    C6   C5   C4    180.00   0.0  0
 BBP  CONST_02  C7    C6   C5   C4      0.00   0.0  0
 BBP  CONST_03  C7    C2   C3   C4      0.00   0.0  0
 BBP  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 BBP  CONST_05  C6    C7   C2   C3      0.00   0.0  0
 BBP  CONST_06  N1    C7   C2   C3    180.00   0.0  0
 BBP  CONST_07  C5    C4   C3   C2      0.00   0.0  0
 BBP  CONST_08  C5    C6   C7   C2      0.00   0.0  0
 BBP  CONST_09  S1    C6   C7   C2    180.00   0.0  0
 BBP  CONST_10  C1    N1   C7   C2    180.00   0.0  0
 BBP  CONST_11  C1    S1   C6   C5    180.00   0.0  0
 BBP  CONST_12  N1    C7   C6   C5    180.00   0.0  0
 BBP  CONST_13  N1    C1   S1   C6      0.00   0.0  0
 BBP  CONST_14  C1    N1   C7   C6      0.00   0.0  0
 BBP  CONST_15  N1    C7   C6   S1      0.00   0.0  0
 BBP  CONST_16  C7    N1   C1   S1      0.00   0.0  0
 BBP  CONST_17  C1    S1   C6   C7      0.00   0.0  0
 BBP  CONST_18  N2    C1   S1   C6    180.00   0.0  0
 BBP  CONST_19  N2    C1   N1   C7    180.00   0.0  0
 BBP  CONST_20  C6    C5   C4   CL1   180.00   0.0  0
 BBP  CONST_21  C2    C3   C4   CL1   180.00   0.0  0
 BBP  CONST_22  H2    C2   C3   C4    180.00   0.0  0
 BBP  CONST_23  H5    C5   C4   C3    180.00   0.0  0
 BBP  CONST_24  H3    C3   C4   C5    180.00   0.0  0
 BBP  Var_01    C8    N2   C1   S1    168.55  30.0  2
 BBP  Var_02    C9    C10  N3   N2      1.29  30.0  1
 BBP  Var_03    N3    C10  C9   C8    -11.78  30.0  1
 BBP  Var_04    C14   C11  C10  N3   -128.54  30.0  3
 BBP  Var_05    H314  C14  C11  C10   -60.23  30.0  3
 BBP  Var_06    H312  C12  C11  C10   179.02  30.0  3
 BBP  Var_07    H313  C13  C11  C10  -179.76  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
 BBP  chir_01  C8  N2  O1  C9  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
 BBP  plan-1  CL1  0.020
 BBP  plan-1  C4   0.020
 BBP  plan-1  C3   0.020
 BBP  plan-1  C2   0.020
 BBP  plan-1  C5   0.020
 BBP  plan-1  C6   0.020
 BBP  plan-1  S1   0.020
 BBP  plan-1  C7   0.020
 BBP  plan-1  N1   0.020
 BBP  plan-1  C1   0.020
 BBP  plan-1  N2   0.020
 BBP  plan-1  H3   0.020
 BBP  plan-1  H2   0.020
 BBP  plan-1  H5   0.020
 BBP  plan-2  C1   0.020
 BBP  plan-2  N2   0.020
 BBP  plan-2  C8   0.020
 BBP  plan-2  N3   0.020

