# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 05:20:06 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cnn2c(NCc3ccncc3)cc(nc12)c4ccccc4
#
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
 6SC  6SC  3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine  ligand  38  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6SC
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
 6SC  C01   C   CR5   0  -0.454   1.8846   2.0050  -0.1053
 6SC  C02   C   CR56  0   0.651   1.3015   0.7440  -0.0588
 6SC  N03   N   N     0  -0.445  -0.0462   1.0046   0.0271
 6SC  N04   N   N     0  -0.316  -0.3451   2.3085   0.0378
 6SC  C05   C   CR15  0   0.011   0.8278   2.9147  -0.0416
 6SC  N06   N   N     0  -0.488   1.7998  -0.4876  -0.0830
 6SC  C07   C   CR6   0   0.279   0.9361  -1.4848  -0.0176
 6SC  C08   C   CR16  0  -0.510  -0.4550  -1.2852   0.0752
 6SC  C09   C   CR6   0   0.739  -0.9651   0.0009   0.0928
 6SC  N10   N   NH1   0  -0.674  -2.2473   0.3554   0.1563
 6SC  C11   C   CR6   0   0.047   1.5103  -2.8506  -0.0466
 6SC  C12   C   CH2   0  -0.338  -3.3178  -0.6069   0.3146
 6SC  C13   C   CR6   0   0.157  -4.6437   0.0668   0.1037
 6SC  C14   C   CR16  0  -0.365  -5.5400   0.2381   1.1481
 6SC  C15   C   CR16  0  -0.055  -6.7501   0.8711   0.8965
 6SC  N16   N   N     0  -0.405  -7.1013   1.3293  -0.2975
 6SC  C17   C   CR16  0  -0.055  -6.2385   1.1665  -1.2957
 6SC  C18   C   CR16  0  -0.349  -5.0078   0.5477  -1.1493
 6SC  C19   C   CR16  0  -0.278   2.8813  -3.0155  -0.2613
 6SC  C20   C   CR16  0  -0.237   3.4476  -4.2792  -0.2944
 6SC  C21   C   CR16  0  -0.260   2.6563  -5.4063  -0.1107
 6SC  C22   C   CR16  0  -0.234   1.2941  -5.2557   0.1070
 6SC  C23   C   CR16  0  -0.334   0.7262  -3.9907   0.1374
 6SC  BR24  BR  BR    0  -0.037   3.7016   2.3522  -0.2235
 6SC  H05   H   HCR5  0   0.292   0.8827   3.9925  -0.0528
 6SC  H08   H   HCR6  0   0.295  -1.1398  -2.1148   0.1317
 6SC  HN10  H   HNH1  0   0.421  -2.4493   1.3354   0.2937
 6SC  H121  H   HCH2  0   0.278  -3.1964  -1.4010  -0.4261
 6SC  H122  H   HCH2  0   0.275  -3.2815  -1.0737   1.3032
 6SC  H14   H   HCR6  0   0.274  -5.3072  -0.1099   2.1460
 6SC  H15   H   HCR6  0   0.268  -7.4626   1.0123   1.7013
 6SC  H17   H   HCR6  0   0.268  -6.5421   1.5442  -2.2655
 6SC  H18   H   HCR6  0   0.274  -4.3514   0.4395  -2.0033
 6SC  H19   H   HCR6  0   0.261   3.5041  -2.1434  -0.4036
 6SC  H20   H   HCR6  0   0.260   4.5112  -4.3846  -0.4637
 6SC  H21   H   HCR6  0   0.262   3.0983  -6.3938  -0.1367
 6SC  H22   H   HCR6  0   0.263   0.6674  -6.1249   0.2570
 6SC  H23   H   HCR6  0   0.257  -0.3381  -3.9136   0.3116

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
 6SC  C15  N16   aromatic  1.326  0.020  1.326
 6SC  C15  C14   aromatic  1.389  0.020  1.389
 6SC  N16  C17   aromatic  1.329  0.020  1.329
 6SC  C14  C13   aromatic  1.387  0.020  1.387
 6SC  C17  C18   aromatic  1.385  0.020  1.385
 6SC  C13  C18   aromatic  1.391  0.020  1.391
 6SC  C13  C12   single    1.502  0.020  1.502
 6SC  N10  C12   single    1.448  0.020  1.448
 6SC  N10  C09   single    1.332  0.020  1.332
 6SC  N04  C05   aromatic  1.323  0.020  1.323
 6SC  N04  N03   aromatic  1.338  0.020  1.338
 6SC  C05  C01   aromatic  1.396  0.020  1.396
 6SC  N03  C09   aromatic  1.362  0.020  1.362
 6SC  N03  C02   aromatic  1.375  0.020  1.375
 6SC  C09  C08   aromatic  1.384  0.020  1.384
 6SC  C01  C02   aromatic  1.390  0.020  1.390
 6SC  C01  BR24  single    1.854  0.020  1.854
 6SC  C08  C07   aromatic  1.408  0.020  1.408
 6SC  C02  N06   aromatic  1.329  0.020  1.329
 6SC  C07  N06   aromatic  1.321  0.020  1.321
 6SC  C07  C11   single    1.482  0.020  1.482
 6SC  C11  C19   aromatic  1.397  0.020  1.397
 6SC  C11  C23   aromatic  1.396  0.020  1.396
 6SC  C19  C20   aromatic  1.385  0.020  1.385
 6SC  C23  C22   aromatic  1.387  0.020  1.387
 6SC  C20  C21   aromatic  1.389  0.020  1.389
 6SC  C22  C21   aromatic  1.388  0.020  1.388
 6SC  C05  H05   single    0.930  0.020  1.080
 6SC  C08  H08   single    0.930  0.020  1.080
 6SC  N10  HN10  single    0.860  0.020  1.020
 6SC  C12  H121  single    0.970  0.020  1.090
 6SC  C12  H122  single    0.970  0.020  1.090
 6SC  C14  H14   single    0.930  0.020  1.080
 6SC  C15  H15   single    0.930  0.020  1.080
 6SC  C17  H17   single    0.930  0.020  1.080
 6SC  C18  H18   single    0.930  0.020  1.080
 6SC  C19  H19   single    0.930  0.020  1.080
 6SC  C20  H20   single    0.930  0.020  1.080
 6SC  C21  H21   single    0.930  0.020  1.080
 6SC  C22  H22   single    0.930  0.020  1.080
 6SC  C23  H23   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
 6SC  BR24  C01  C05   128.53  3.000
 6SC  BR24  C01  C02   125.68  3.000
 6SC  C05   C01  C02   105.79  3.000
 6SC  N06   C02  N03   122.97  3.000
 6SC  N06   C02  C01   133.07  3.000
 6SC  N03   C02  C01   103.96  3.000
 6SC  C09   N03  N04   124.54  3.000
 6SC  C09   N03  C02   121.62  3.000
 6SC  N04   N03  C02   113.84  3.000
 6SC  C05   N04  N03   104.36  3.000
 6SC  H05   C05  N04   120.23  3.000
 6SC  H05   C05  C01   127.72  3.000
 6SC  N04   C05  C01   112.05  3.000
 6SC  C07   N06  C02   116.98  3.000
 6SC  C11   C07  C08   120.97  3.000
 6SC  C11   C07  N06   116.20  3.000
 6SC  C08   C07  N06   122.83  3.000
 6SC  H08   C08  C09   118.74  3.000
 6SC  H08   C08  C07   121.48  3.000
 6SC  C09   C08  C07   119.78  3.000
 6SC  N10   C09  C08   127.08  3.000
 6SC  C08   C09  N03   115.82  3.000
 6SC  N10   C09  N03   117.10  3.000
 6SC  HN10  N10  C12   118.82  3.000
 6SC  HN10  N10  C09   117.21  3.000
 6SC  C12   N10  C09   122.69  3.000
 6SC  C23   C11  C19   118.36  3.000
 6SC  C23   C11  C07   122.18  3.000
 6SC  C19   C11  C07   119.47  3.000
 6SC  H122  C12  H121  107.38  3.000
 6SC  H122  C12  C13   110.34  3.000
 6SC  H121  C12  C13   109.20  3.000
 6SC  H122  C12  N10   110.97  3.000
 6SC  H121  C12  N10   109.07  3.000
 6SC  C13   C12  N10   109.82  3.000
 6SC  C18   C13  C14   117.81  3.000
 6SC  C18   C13  C12   120.84  3.000
 6SC  C14   C13  C12   121.34  3.000
 6SC  H14   C14  C15   120.08  3.000
 6SC  H14   C14  C13   121.04  3.000
 6SC  C15   C14  C13   118.88  3.000
 6SC  H15   C15  N16   116.70  3.000
 6SC  H15   C15  C14   119.84  3.000
 6SC  N16   C15  C14   123.46  3.000
 6SC  C17   N16  C15   117.50  3.000
 6SC  H17   C17  C18   119.93  3.000
 6SC  H17   C17  N16   116.57  3.000
 6SC  C18   C17  N16   123.50  3.000
 6SC  H18   C18  C17   120.00  3.000
 6SC  H18   C18  C13   121.16  3.000
 6SC  C17   C18  C13   118.84  3.000
 6SC  H19   C19  C20   119.82  3.000
 6SC  H19   C19  C11   119.35  3.000
 6SC  C20   C19  C11   120.83  3.000
 6SC  H20   C20  C21   120.10  3.000
 6SC  H20   C20  C19   119.63  3.000
 6SC  C21   C20  C19   120.27  3.000
 6SC  H21   C21  C22   120.24  3.000
 6SC  H21   C21  C20   120.30  3.000
 6SC  C22   C21  C20   119.46  3.000
 6SC  H22   C22  C23   119.51  3.000
 6SC  H22   C22  C21   120.21  3.000
 6SC  C23   C22  C21   120.29  3.000
 6SC  H23   C23  C22   118.14  3.000
 6SC  H23   C23  C11   121.06  3.000
 6SC  C22   C23  C11   120.80  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
 6SC  CONST_01  N03   N04  C05  C01     0.00   0.0  0
 6SC  CONST_02  N04   N03  C02  C01     0.00   0.0  0
 6SC  CONST_03  C09   N03  C02  C01   180.00   0.0  0
 6SC  CONST_04  C07   N06  C02  C01   180.00   0.0  0
 6SC  CONST_05  C05   N04  N03  C02     0.00   0.0  0
 6SC  CONST_06  C08   C09  N03  C02     0.00   0.0  0
 6SC  CONST_07  N04   C05  C01  C02     0.00   0.0  0
 6SC  CONST_08  C08   C07  N06  C02     0.00   0.0  0
 6SC  CONST_09  C11   C07  N06  C02   180.00   0.0  0
 6SC  CONST_10  C07   C08  C09  N03     0.00   0.0  0
 6SC  CONST_11  C05   C01  C02  N03     0.00   0.0  0
 6SC  CONST_12  C07   N06  C02  N03     0.00   0.0  0
 6SC  CONST_13  C08   C09  N03  N04   180.00   0.0  0
 6SC  CONST_14  N06   C02  N03  N04   180.00   0.0  0
 6SC  CONST_15  C09   N03  N04  C05   180.00   0.0  0
 6SC  CONST_16  N06   C02  C01  C05   180.00   0.0  0
 6SC  CONST_17  C09   N03  C02  N06     0.00   0.0  0
 6SC  CONST_18  C09   C08  C07  N06     0.00   0.0  0
 6SC  CONST_19  C19   C11  C07  N06     0.00   0.0  0
 6SC  CONST_20  C23   C11  C07  N06   180.00   0.0  0
 6SC  CONST_21  C20   C19  C11  C07   180.00   0.0  0
 6SC  CONST_22  C22   C23  C11  C07   180.00   0.0  0
 6SC  CONST_23  C19   C11  C07  C08   180.00   0.0  0
 6SC  CONST_24  C23   C11  C07  C08     0.00   0.0  0
 6SC  CONST_25  C11   C07  C08  C09   180.00   0.0  0
 6SC  CONST_26  C21   C20  C19  C11     0.00   0.0  0
 6SC  CONST_27  C21   C22  C23  C11     0.00   0.0  0
 6SC  CONST_28  N16   C15  C14  C13     0.00   0.0  0
 6SC  CONST_29  N16   C17  C18  C13     0.00   0.0  0
 6SC  CONST_30  C17   N16  C15  C14     0.00   0.0  0
 6SC  CONST_31  C17   C18  C13  C14     0.00   0.0  0
 6SC  CONST_32  C18   C17  N16  C15     0.00   0.0  0
 6SC  CONST_33  C18   C13  C14  C15     0.00   0.0  0
 6SC  CONST_34  C22   C23  C11  C19     0.00   0.0  0
 6SC  CONST_35  C22   C21  C20  C19     0.00   0.0  0
 6SC  CONST_36  C23   C11  C19  C20     0.00   0.0  0
 6SC  CONST_37  C23   C22  C21  C20     0.00   0.0  0
 6SC  CONST_38  N10   C09  N03  C02   180.00   0.0  0
 6SC  CONST_39  BR24  C01  C02  N03   180.00   0.0  0
 6SC  CONST_40  BR24  C01  C05  N04   180.00   0.0  0
 6SC  CONST_41  N10   C09  N03  N04     0.00   0.0  0
 6SC  CONST_42  BR24  C01  C02  N06     0.00   0.0  0
 6SC  CONST_43  N10   C09  C08  C07   180.00   0.0  0
 6SC  CONST_44  C15   C14  C13  C12   180.00   0.0  0
 6SC  CONST_45  C17   C18  C13  C12   180.00   0.0  0
 6SC  CONST_46  H05   C05  C01  C02   180.00   0.0  0
 6SC  CONST_47  H08   C08  C09  N03   180.00   0.0  0
 6SC  CONST_48  H19   C19  C11  C07     0.00   0.0  0
 6SC  CONST_49  H23   C23  C11  C07     0.00   0.0  0
 6SC  CONST_50  H20   C20  C19  C11   180.00   0.0  0
 6SC  CONST_51  H22   C22  C23  C11   180.00   0.0  0
 6SC  CONST_52  H15   C15  C14  C13   180.00   0.0  0
 6SC  CONST_53  H17   C17  C18  C13   180.00   0.0  0
 6SC  CONST_54  H18   C18  C13  C14   180.00   0.0  0
 6SC  CONST_55  H14   C14  C15  N16   180.00   0.0  0
 6SC  CONST_56  H21   C21  C20  C19   180.00   0.0  0
 6SC  CONST_57  C12   N10  C09  N03   180.00   0.0  0
 6SC  CONST_58  C12   N10  C09  C08     0.00   0.0  0
 6SC  CONST_59  HN10  N10  C09  N03     0.00   0.0  0
 6SC  Var_01    C13   C12  N10  C09  -169.84  30.0  3
 6SC  Var_02    C14   C13  C12  N10  -112.05  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
 6SC  plan-1  C07   0.020
 6SC  plan-1  C11   0.020
 6SC  plan-1  C19   0.020
 6SC  plan-1  C20   0.020
 6SC  plan-1  C21   0.020
 6SC  plan-1  C22   0.020
 6SC  plan-1  C23   0.020
 6SC  plan-1  H19   0.020
 6SC  plan-1  H20   0.020
 6SC  plan-1  H21   0.020
 6SC  plan-1  H22   0.020
 6SC  plan-1  H23   0.020
 6SC  plan-2  C12   0.020
 6SC  plan-2  C13   0.020
 6SC  plan-2  C14   0.020
 6SC  plan-2  C15   0.020
 6SC  plan-2  N16   0.020
 6SC  plan-2  C17   0.020
 6SC  plan-2  C18   0.020
 6SC  plan-2  H14   0.020
 6SC  plan-2  H15   0.020
 6SC  plan-2  H17   0.020
 6SC  plan-2  H18   0.020
 6SC  plan-3  C01   0.020
 6SC  plan-3  C02   0.020
 6SC  plan-3  N03   0.020
 6SC  plan-3  N04   0.020
 6SC  plan-3  C05   0.020
 6SC  plan-3  N06   0.020
 6SC  plan-3  C07   0.020
 6SC  plan-3  C08   0.020
 6SC  plan-3  C09   0.020
 6SC  plan-3  N10   0.020
 6SC  plan-3  C11   0.020
 6SC  plan-3  BR24  0.020
 6SC  plan-3  H05   0.020
 6SC  plan-3  H08   0.020
 6SC  plan-4  C09   0.020
 6SC  plan-4  N10   0.020
 6SC  plan-4  C12   0.020
 6SC  plan-4  HN10  0.020

