# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 02:39:56 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 5-chloro-N-[4-(methylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1
#
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
 CT7  CT7  5-chloro-N-[4-(methylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine  ligand  32  21  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CT7
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
 CT7  O3    O   OS    0  -0.671  -0.1592  -1.8670   4.8690
 CT7  S1    S   S     0   1.215  -0.0548  -0.4125   4.7653
 CT7  O2    O   OS    0  -0.671  -0.9110   0.4141   5.6145
 CT7  C16   C   CR6   0  -0.221  -0.3300   0.0499   3.0806
 CT7  C15   C   CR16  0  -0.225  -0.8441   1.3064   2.7904
 CT7  C17   C   CR16  0  -0.232  -0.0304  -0.8487   2.0643
 CT7  C18   C   CR16  0  -0.260  -0.2323  -0.4851   0.7468
 CT7  C14   C   CR16  0  -0.311  -1.0351   1.6721   1.4712
 CT7  C13   C   CR6   0   0.362  -0.7218   0.7850   0.4432
 CT7  N5    N   NH1   0  -0.766  -0.9718   1.1922  -0.8689
 CT7  C9    C   CR6   0   0.672  -0.4405   0.6702  -2.0036
 CT7  N2    N   N     0  -0.426   0.8923   0.3982  -2.0665
 CT7  C10   C   CR56  0   0.591   1.4776  -0.1067  -3.2211
 CT7  N1    N   N     0  -0.432   0.7677  -0.3260  -4.3378
 CT7  C11   C   CR15  0   0.002   2.9343   0.2307  -1.6136
 CT7  N3    N   N     0  -0.292   1.7793   0.6176  -1.0947
 CT7  C8    C   CR16  0  -0.412  -1.1676   0.4577  -3.1509
 CT7  C7    C   CR6   0   0.168  -0.4913  -0.0335  -4.2782
 CT7  CL1   CL  CL    0  -0.089  -1.4245  -0.3014  -5.7093
 CT7  C12   C   CR15  0  -0.567   2.8219  -0.2322  -2.9267
 CT7  C20   C   CH3   0  -0.789   1.6361   0.0483   5.0668
 CT7  H15   H   HCR6  0   0.287  -1.0894   2.0058   3.5780
 CT7  H17   H   HCR6  0   0.288   0.3433  -1.8385   2.2896
 CT7  H18   H   HCR6  0   0.286  -0.0320  -1.2064  -0.0336
 CT7  H14   H   HCR6  0   0.287  -1.4253   2.6536   1.2349
 CT7  HN5   H   HNH1  0   0.430  -1.8268   1.7117  -1.0081
 CT7  H11   H   HCR5  0   0.281   3.8316   0.3076  -1.0186
 CT7  H8    H   HCR6  0   0.317  -2.2311   0.6410  -3.1604
 CT7  H12   H   HCR5  0   0.278   3.5991  -0.5908  -3.5793
 CT7  H201  H   HCH3  0   0.310   1.8624  -0.2044   6.1024
 CT7  H202  H   HCH3  0   0.295   2.2882  -0.5055   4.3955
 CT7  H203  H   HCH3  0   0.295   1.7507   1.1182   4.9093

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
 CT7  O3   S1    double    1.462  0.020  1.462
 CT7  S1   O2    double    1.462  0.020  1.462
 CT7  S1   C16   single    1.769  0.020  1.769
 CT7  S1   C20   single    1.778  0.020  1.778
 CT7  C16  C15   aromatic  1.388  0.020  1.388
 CT7  C16  C17   aromatic  1.389  0.020  1.389
 CT7  C15  C14   aromatic  1.382  0.020  1.382
 CT7  C15  H15   single    0.930  0.020  1.080
 CT7  C17  C18   aromatic  1.382  0.020  1.382
 CT7  C17  H17   single    0.930  0.020  1.080
 CT7  C18  C13   aromatic  1.395  0.020  1.395
 CT7  C18  H18   single    0.930  0.020  1.080
 CT7  C14  C13   aromatic  1.393  0.020  1.393
 CT7  C14  H14   single    0.930  0.020  1.080
 CT7  C13  N5    single    1.396  0.020  1.396
 CT7  N5   C9    single    1.357  0.020  1.357
 CT7  N5   HN5   single    0.890  0.020  1.040
 CT7  C9   N2    aromatic  1.362  0.020  1.362
 CT7  C9   C8    aromatic  1.375  0.020  1.375
 CT7  N2   C10   aromatic  1.389  0.020  1.389
 CT7  N2   N3    aromatic  1.334  0.020  1.334
 CT7  C10  N1    aromatic  1.341  0.020  1.341
 CT7  C10  C12   aromatic  1.382  0.020  1.382
 CT7  N1   C7    aromatic  1.294  0.020  1.294
 CT7  C11  N3    aromatic  1.324  0.020  1.324
 CT7  C11  C12   aromatic  1.397  0.020  1.397
 CT7  C11  H11   single    0.930  0.020  1.080
 CT7  C8   C7    aromatic  1.403  0.020  1.403
 CT7  C8   H8    single    0.930  0.020  1.080
 CT7  C7   CL1   single    1.729  0.020  1.729
 CT7  C12  H12   single    0.930  0.020  1.080
 CT7  C20  H201  single    0.970  0.020  1.090
 CT7  C20  H202  single    0.970  0.020  1.090
 CT7  C20  H203  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
 CT7  C20   S1   C16   103.99  3.000
 CT7  C20   S1   O2    108.17  3.000
 CT7  C16   S1   O2    108.32  3.000
 CT7  C20   S1   O3    108.28  3.000
 CT7  C16   S1   O3    108.46  3.000
 CT7  O2    S1   O3    118.66  3.000
 CT7  C17   C16  C15   120.82  3.000
 CT7  C17   C16  S1    119.61  3.000
 CT7  C15   C16  S1    119.56  3.000
 CT7  H15   C15  C14   119.51  3.000
 CT7  H15   C15  C16   121.13  3.000
 CT7  C14   C15  C16   119.35  3.000
 CT7  H17   C17  C18   119.33  3.000
 CT7  H17   C17  C16   120.93  3.000
 CT7  C18   C17  C16   119.73  3.000
 CT7  H18   C18  C13   121.02  3.000
 CT7  H18   C18  C17   119.06  3.000
 CT7  C13   C18  C17   119.90  3.000
 CT7  H14   C14  C13   119.82  3.000
 CT7  H14   C14  C15   119.88  3.000
 CT7  C13   C14  C15   120.30  3.000
 CT7  N5    C13  C14   117.86  3.000
 CT7  N5    C13  C18   122.20  3.000
 CT7  C14   C13  C18   119.87  3.000
 CT7  HN5   N5   C9    114.45  3.000
 CT7  HN5   N5   C13   115.53  3.000
 CT7  C9    N5   C13   127.11  3.000
 CT7  C8    C9   N2    116.63  3.000
 CT7  C8    C9   N5    123.37  3.000
 CT7  N2    C9   N5    119.90  3.000
 CT7  N3    N2   C10   112.65  3.000
 CT7  N3    N2   C9    125.76  3.000
 CT7  C10   N2   C9    121.55  3.000
 CT7  C12   C10  N1    132.64  3.000
 CT7  C12   C10  N2    105.41  3.000
 CT7  N1    C10  N2    121.89  3.000
 CT7  C7    N1   C10   116.08  3.000
 CT7  H11   C11  C12   127.50  3.000
 CT7  H11   C11  N3    119.23  3.000
 CT7  C12   C11  N3    113.27  3.000
 CT7  C11   N3   N2    104.27  3.000
 CT7  H8    C8   C7    121.82  3.000
 CT7  H8    C8   C9    120.15  3.000
 CT7  C7    C8   C9    118.01  3.000
 CT7  CL1   C7   C8    117.32  3.000
 CT7  CL1   C7   N1    116.87  3.000
 CT7  C8    C7   N1    125.80  3.000
 CT7  H12   C12  C11   128.48  3.000
 CT7  H12   C12  C10   127.12  3.000
 CT7  C11   C12  C10   104.39  3.000
 CT7  H203  C20  H202  110.39  3.000
 CT7  H203  C20  H201  110.12  3.000
 CT7  H202  C20  H201  110.12  3.000
 CT7  H203  C20  S1    109.30  3.000
 CT7  H202  C20  S1    109.48  3.000
 CT7  H201  C20  S1    107.36  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
 CT7  CONST_01  C13   C14  C15  C16    0.00   0.0  0
 CT7  CONST_02  C13   C18  C17  C16    0.00   0.0  0
 CT7  CONST_03  C18   C17  C16  C15    0.00   0.0  0
 CT7  CONST_04  C18   C13  C14  C15    0.00   0.0  0
 CT7  CONST_05  C14   C15  C16  C17    0.00   0.0  0
 CT7  CONST_06  C14   C13  C18  C17    0.00   0.0  0
 CT7  CONST_07  N1    C10  N2   C9     0.00   0.0  0
 CT7  CONST_08  C12   C10  N2   C9   180.00   0.0  0
 CT7  CONST_09  C11   N3   N2   C9   180.00   0.0  0
 CT7  CONST_10  N1    C7   C8   C9     0.00   0.0  0
 CT7  CONST_11  C7    C8   C9   N2     0.00   0.0  0
 CT7  CONST_12  C7    N1   C10  N2     0.00   0.0  0
 CT7  CONST_13  C11   C12  C10  N2     0.00   0.0  0
 CT7  CONST_14  C12   C11  N3   N2     0.00   0.0  0
 CT7  CONST_15  C8    C9   N2   C10    0.00   0.0  0
 CT7  CONST_16  C11   N3   N2   C10    0.00   0.0  0
 CT7  CONST_17  C8    C7   N1   C10    0.00   0.0  0
 CT7  CONST_18  N3    C11  C12  C10    0.00   0.0  0
 CT7  CONST_19  N3    N2   C10  N1   180.00   0.0  0
 CT7  CONST_20  C11   C12  C10  N1   180.00   0.0  0
 CT7  CONST_21  C8    C9   N2   N3   180.00   0.0  0
 CT7  CONST_22  C12   C10  N2   N3     0.00   0.0  0
 CT7  CONST_23  C12   C10  N1   C7   180.00   0.0  0
 CT7  CONST_24  C14   C15  C16  S1   180.00   0.0  0
 CT7  CONST_25  C18   C17  C16  S1   180.00   0.0  0
 CT7  CONST_26  N5    C13  C14  C15  180.00   0.0  0
 CT7  CONST_27  N5    C13  C18  C17  180.00   0.0  0
 CT7  CONST_28  C10   N2   C9   N5   180.00   0.0  0
 CT7  CONST_29  N3    N2   C9   N5     0.00   0.0  0
 CT7  CONST_30  C7    C8   C9   N5   180.00   0.0  0
 CT7  CONST_31  CL1   C7   C8   C9   180.00   0.0  0
 CT7  CONST_32  CL1   C7   N1   C10  180.00   0.0  0
 CT7  CONST_33  H14   C14  C15  C16  180.00   0.0  0
 CT7  CONST_34  H18   C18  C17  C16  180.00   0.0  0
 CT7  CONST_35  H17   C17  C16  C15  180.00   0.0  0
 CT7  CONST_36  H15   C15  C16  C17  180.00   0.0  0
 CT7  CONST_37  H8    C8   C9   N2   180.00   0.0  0
 CT7  CONST_38  H12   C12  C10  N2   180.00   0.0  0
 CT7  CONST_39  H11   C11  N3   N2   180.00   0.0  0
 CT7  Var_01    C9    N5   C13  C18  -21.65  30.0  2
 CT7  Var_02    N2    C9   N5   C13  -44.76  30.0  2
 CT7  Var_03    C15   C16  S1   O3   152.63  30.0  2
 CT7  Var_04    H201  C20  S1   C16  179.37  30.0  3

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
 CT7  plan-1  S1   0.020
 CT7  plan-1  C16  0.020
 CT7  plan-1  C15  0.020
 CT7  plan-1  C17  0.020
 CT7  plan-1  C18  0.020
 CT7  plan-1  C14  0.020
 CT7  plan-1  C13  0.020
 CT7  plan-1  N5   0.020
 CT7  plan-1  H15  0.020
 CT7  plan-1  H17  0.020
 CT7  plan-1  H18  0.020
 CT7  plan-1  H14  0.020
 CT7  plan-2  N5   0.020
 CT7  plan-2  C9   0.020
 CT7  plan-2  N2   0.020
 CT7  plan-2  C10  0.020
 CT7  plan-2  N1   0.020
 CT7  plan-2  C11  0.020
 CT7  plan-2  N3   0.020
 CT7  plan-2  C8   0.020
 CT7  plan-2  C7   0.020
 CT7  plan-2  CL1  0.020
 CT7  plan-2  C12  0.020
 CT7  plan-2  H11  0.020
 CT7  plan-2  H8   0.020
 CT7  plan-2  H12  0.020

