# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 18:45:11 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: {5-phenyl-7-[(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cnn2c(NCc3cccnc3)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
 2SC  2SC  {5-phenyl-7-[(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}methanol  ligand  42  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2SC
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
 2SC  C01   C  CR5   0  -0.267   1.9211   2.8658   0.0913
 2SC  C02   C  CR56  0   0.599   1.6282   1.5051   0.0661
 2SC  N03   N  N     0  -0.443   0.2559   1.4281   0.1619
 2SC  N04   N  N     0  -0.330  -0.3382   2.6245   0.2401
 2SC  C05   C  CR15  0  -0.022   0.6697   3.4819   0.1940
 2SC  N06   N  N     0  -0.488   2.3978   0.4186  -0.0206
 2SC  C07   C  CR6   0   0.250   1.7897  -0.7514   0.0113
 2SC  C08   C  CR16  0  -0.505   0.3935  -0.8926   0.1359
 2SC  C09   C  CR6   0   0.723  -0.4027   0.2373   0.2009
 2SC  N10   N  NH1   0  -0.675  -1.7325   0.2831   0.2910
 2SC  C11   C  CR6   0   0.056   2.6576  -1.9479  -0.0740
 2SC  C12   C  CH2   0  -0.341  -2.5557  -0.8999   0.4249
 2SC  C13   C  CR6   0  -0.018  -3.9917  -0.5642   0.1483
 2SC  C14   C  CR16  0  -0.093  -4.9589  -0.7006   1.1355
 2SC  N15   N  N     0  -0.400  -6.2454  -0.4274   0.9535
 2SC  C16   C  CR16  0  -0.063  -6.6231   0.0064  -0.2417
 2SC  C17   C  CR16  0  -0.318  -5.7411   0.1846  -1.2995
 2SC  C18   C  CR16  0  -0.166  -4.4032  -0.1070  -1.0994
 2SC  C19   C  CR16  0  -0.285   4.0172  -1.8397   0.2265
 2SC  C20   C  CR16  0  -0.239   4.8480  -2.9461   0.1535
 2SC  C21   C  CR16  0  -0.259   4.3377  -4.1808  -0.2284
 2SC  C22   C  CR16  0  -0.238   2.9898  -4.2981  -0.5377
 2SC  C23   C  CR16  0  -0.318   2.1565  -3.1917  -0.4597
 2SC  C24   C  CH2   0  -0.247   3.2607   3.4957  -0.0172
 2SC  O25   O  OH1   0  -0.670   3.6366   3.5724  -1.3810
 2SC  H05   H  HCR5  0   0.272   0.4686   4.5426   0.2435
 2SC  H08   H  HCR6  0   0.287  -0.0625  -1.8664   0.2159
 2SC  HN10  H  HNH1  0   0.417  -2.1468   1.1815   0.4949
 2SC  H121  H  HCH2  0   0.274  -2.2145  -1.6513  -0.2910
 2SC  H122  H  HCH2  0   0.269  -2.4571  -1.3378   1.4229
 2SC  H14   H  HCR6  0   0.264  -4.6728  -1.0509   2.1228
 2SC  H16   H  HCR6  0   0.268  -7.6777   0.2235  -0.3691
 2SC  H17   H  HCR6  0   0.276  -6.1007   0.5398  -2.2551
 2SC  H18   H  HCR6  0   0.276  -3.6871   0.0146  -1.9031
 2SC  H19   H  HCR6  0   0.257   4.4203  -0.8815   0.5250
 2SC  H20   H  HCR6  0   0.260   5.8976  -2.8448   0.3969
 2SC  H21   H  HCR6  0   0.261   4.9878  -5.0439  -0.2863
 2SC  H22   H  HCR6  0   0.261   2.5833  -5.2522  -0.8461
 2SC  H23   H  HCR6  0   0.253   1.1139  -3.3089  -0.7244
 2SC  H241  H  HCH2  0   0.209   3.2246   4.4906   0.4421
 2SC  H242  H  HCH2  0   0.204   3.9859   2.9085   0.5582
 2SC  HO25  H  HOH1  0   0.453   4.5110   3.9728  -1.4188

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
 2SC  N15  C16   aromatic  1.326  0.020  1.326
 2SC  N15  C14   aromatic  1.328  0.020  1.328
 2SC  C16  C17   aromatic  1.389  0.020  1.389
 2SC  C14  C13   aromatic  1.389  0.020  1.389
 2SC  C17  C18   aromatic  1.384  0.020  1.384
 2SC  C13  C18   aromatic  1.391  0.020  1.391
 2SC  C13  C12   single    1.500  0.020  1.500
 2SC  N10  C12   single    1.447  0.020  1.447
 2SC  N10  C09   single    1.334  0.020  1.334
 2SC  N04  C05   aromatic  1.324  0.020  1.324
 2SC  N04  N03   aromatic  1.338  0.020  1.338
 2SC  C05  C01   aromatic  1.399  0.020  1.399
 2SC  C09  N03   aromatic  1.361  0.020  1.361
 2SC  C09  C08   aromatic  1.384  0.020  1.384
 2SC  N03  C02   aromatic  1.378  0.020  1.378
 2SC  C01  C02   aromatic  1.392  0.020  1.392
 2SC  C01  C24   single    1.484  0.020  1.484
 2SC  C08  C07   aromatic  1.409  0.020  1.409
 2SC  C02  N06   aromatic  1.334  0.020  1.334
 2SC  C24  O25   single    1.417  0.020  1.417
 2SC  C07  N06   aromatic  1.319  0.020  1.319
 2SC  C07  C11   single    1.481  0.020  1.481
 2SC  C11  C19   aromatic  1.397  0.020  1.397
 2SC  C11  C23   aromatic  1.395  0.020  1.395
 2SC  C19  C20   aromatic  1.386  0.020  1.386
 2SC  C23  C22   aromatic  1.387  0.020  1.387
 2SC  C20  C21   aromatic  1.390  0.020  1.390
 2SC  C22  C21   aromatic  1.388  0.020  1.388
 2SC  C05  H05   single    0.930  0.020  1.080
 2SC  C08  H08   single    0.930  0.020  1.080
 2SC  N10  HN10  single    0.860  0.020  1.020
 2SC  C12  H121  single    0.970  0.020  1.090
 2SC  C12  H122  single    0.970  0.020  1.090
 2SC  C14  H14   single    0.930  0.020  1.080
 2SC  C16  H16   single    0.930  0.020  1.080
 2SC  C17  H17   single    0.930  0.020  1.080
 2SC  C18  H18   single    0.930  0.020  1.080
 2SC  C19  H19   single    0.930  0.020  1.080
 2SC  C20  H20   single    0.930  0.020  1.080
 2SC  C21  H21   single    0.930  0.020  1.080
 2SC  C22  H22   single    0.930  0.020  1.080
 2SC  C23  H23   single    0.930  0.020  1.080
 2SC  C24  H241  single    0.970  0.020  1.090
 2SC  C24  H242  single    0.970  0.020  1.090
 2SC  O25  HO25  single    0.850  0.020  0.980

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
 2SC  C24   C01  C05   128.75  3.000
 2SC  C24   C01  C02   127.11  3.000
 2SC  C05   C01  C02   104.10  3.000
 2SC  N06   C02  N03   122.24  3.000
 2SC  N06   C02  C01   132.51  3.000
 2SC  N03   C02  C01   105.24  3.000
 2SC  C09   N03  N04   124.44  3.000
 2SC  C09   N03  C02   122.19  3.000
 2SC  N04   N03  C02   113.35  3.000
 2SC  C05   N04  N03   103.82  3.000
 2SC  H05   C05  N04   119.49  3.000
 2SC  H05   C05  C01   127.03  3.000
 2SC  N04   C05  C01   113.48  3.000
 2SC  C07   N06  C02   117.05  3.000
 2SC  C11   C07  C08   120.33  3.000
 2SC  C11   C07  N06   116.44  3.000
 2SC  C08   C07  N06   123.22  3.000
 2SC  H08   C08  C09   119.38  3.000
 2SC  H08   C08  C07   121.08  3.000
 2SC  C09   C08  C07   119.51  3.000
 2SC  N10   C09  C08   127.22  3.000
 2SC  C08   C09  N03   115.76  3.000
 2SC  N10   C09  N03   117.02  3.000
 2SC  HN10  N10  C12   118.36  3.000
 2SC  HN10  N10  C09   116.94  3.000
 2SC  C12   N10  C09   123.04  3.000
 2SC  C23   C11  C19   118.56  3.000
 2SC  C23   C11  C07   121.72  3.000
 2SC  C19   C11  C07   119.71  3.000
 2SC  H122  C12  H121  107.12  3.000
 2SC  H122  C12  C13   110.11  3.000
 2SC  H121  C12  C13   109.39  3.000
 2SC  H122  C12  N10   111.11  3.000
 2SC  H121  C12  N10   108.89  3.000
 2SC  C13   C12  N10   110.14  3.000
 2SC  C18   C13  C14   117.63  3.000
 2SC  C18   C13  C12   121.47  3.000
 2SC  C14   C13  C12   120.90  3.000
 2SC  H14   C14  N15   116.50  3.000
 2SC  H14   C14  C13   119.64  3.000
 2SC  N15   C14  C13   123.86  3.000
 2SC  C16   N15  C14   117.82  3.000
 2SC  H16   C16  C17   120.17  3.000
 2SC  H16   C16  N15   116.63  3.000
 2SC  C17   C16  N15   123.20  3.000
 2SC  H17   C17  C18   121.24  3.000
 2SC  H17   C17  C16   120.28  3.000
 2SC  C18   C17  C16   118.48  3.000
 2SC  H18   C18  C17   120.54  3.000
 2SC  H18   C18  C13   120.44  3.000
 2SC  C17   C18  C13   119.01  3.000
 2SC  H19   C19  C20   119.91  3.000
 2SC  H19   C19  C11   119.39  3.000
 2SC  C20   C19  C11   120.70  3.000
 2SC  H20   C20  C21   120.08  3.000
 2SC  H20   C20  C19   119.66  3.000
 2SC  C21   C20  C19   120.26  3.000
 2SC  H21   C21  C22   120.27  3.000
 2SC  H21   C21  C20   120.19  3.000
 2SC  C22   C21  C20   119.54  3.000
 2SC  H22   C22  C23   119.58  3.000
 2SC  H22   C22  C21   120.19  3.000
 2SC  C23   C22  C21   120.23  3.000
 2SC  H23   C23  C22   118.60  3.000
 2SC  H23   C23  C11   120.67  3.000
 2SC  C22   C23  C11   120.71  3.000
 2SC  H242  C24  H241  106.73  3.000
 2SC  H242  C24  O25   111.02  3.000
 2SC  H241  C24  O25   111.28  3.000
 2SC  H242  C24  C01   109.35  3.000
 2SC  H241  C24  C01   108.95  3.000
 2SC  O25   C24  C01   109.44  3.000
 2SC  HO25  O25  C24   107.54  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
 2SC  CONST_01  N03   N04  C05  C01     0.00   0.0  0
 2SC  CONST_02  N04   N03  C02  C01     0.00   0.0  0
 2SC  CONST_03  C09   N03  C02  C01   180.00   0.0  0
 2SC  CONST_04  C07   N06  C02  C01   180.00   0.0  0
 2SC  CONST_05  C05   N04  N03  C02     0.00   0.0  0
 2SC  CONST_06  C08   C09  N03  C02     0.00   0.0  0
 2SC  CONST_07  N04   C05  C01  C02     0.00   0.0  0
 2SC  CONST_08  C08   C07  N06  C02     0.00   0.0  0
 2SC  CONST_09  C11   C07  N06  C02   180.00   0.0  0
 2SC  CONST_10  C07   C08  C09  N03     0.00   0.0  0
 2SC  CONST_11  C05   C01  C02  N03     0.00   0.0  0
 2SC  CONST_12  C07   N06  C02  N03     0.00   0.0  0
 2SC  CONST_13  C08   C09  N03  N04   180.00   0.0  0
 2SC  CONST_14  N06   C02  N03  N04   180.00   0.0  0
 2SC  CONST_15  C09   N03  N04  C05   180.00   0.0  0
 2SC  CONST_16  N06   C02  C01  C05   180.00   0.0  0
 2SC  CONST_17  C09   N03  C02  N06     0.00   0.0  0
 2SC  CONST_18  C09   C08  C07  N06     0.00   0.0  0
 2SC  CONST_21  C20   C19  C11  C07   180.00   0.0  0
 2SC  CONST_22  C22   C23  C11  C07   180.00   0.0  0
 2SC  CONST_25  C11   C07  C08  C09   180.00   0.0  0
 2SC  CONST_26  C21   C20  C19  C11     0.00   0.0  0
 2SC  CONST_27  C21   C22  C23  C11     0.00   0.0  0
 2SC  CONST_28  C16   N15  C14  C13     0.00   0.0  0
 2SC  CONST_29  C16   C17  C18  C13     0.00   0.0  0
 2SC  CONST_30  C17   C16  N15  C14     0.00   0.0  0
 2SC  CONST_31  C17   C18  C13  C14     0.00   0.0  0
 2SC  CONST_32  C18   C17  C16  N15     0.00   0.0  0
 2SC  CONST_33  C18   C13  C14  N15     0.00   0.0  0
 2SC  CONST_34  C22   C23  C11  C19     0.00   0.0  0
 2SC  CONST_35  C22   C21  C20  C19     0.00   0.0  0
 2SC  CONST_36  C23   C11  C19  C20     0.00   0.0  0
 2SC  CONST_37  C23   C22  C21  C20     0.00   0.0  0
 2SC  CONST_38  N10   C09  N03  C02   180.00   0.0  0
 2SC  CONST_39  C24   C01  C02  N03   180.00   0.0  0
 2SC  CONST_40  C24   C01  C05  N04   180.00   0.0  0
 2SC  CONST_41  N10   C09  N03  N04     0.00   0.0  0
 2SC  CONST_42  C24   C01  C02  N06     0.00   0.0  0
 2SC  CONST_43  N10   C09  C08  C07   180.00   0.0  0
 2SC  CONST_44  N15   C14  C13  C12   180.00   0.0  0
 2SC  CONST_45  C17   C18  C13  C12   180.00   0.0  0
 2SC  CONST_46  H05   C05  C01  C02   180.00   0.0  0
 2SC  CONST_47  H08   C08  C09  N03   180.00   0.0  0
 2SC  CONST_48  H19   C19  C11  C07     0.00   0.0  0
 2SC  CONST_49  H23   C23  C11  C07     0.00   0.0  0
 2SC  CONST_50  H20   C20  C19  C11   180.00   0.0  0
 2SC  CONST_51  H22   C22  C23  C11   180.00   0.0  0
 2SC  CONST_52  H17   C17  C18  C13   180.00   0.0  0
 2SC  CONST_53  H16   C16  N15  C14   180.00   0.0  0
 2SC  CONST_54  H18   C18  C13  C14   180.00   0.0  0
 2SC  CONST_55  H14   C14  N15  C16   180.00   0.0  0
 2SC  CONST_56  H21   C21  C20  C19   180.00   0.0  0
 2SC  CONST_57  C12   N10  C09  N03   180.00   0.0  0
 2SC  CONST_58  C12   N10  C09  C08     0.00   0.0  0
 2SC  CONST_59  HN10  N10  C09  N03     0.00   0.0  0
 2SC  Var_01    O25   C24  C01  C02    81.63  30.0  2
 2SC  Var_02    C13   C12  N10  C09  -165.45  30.0  3
 2SC  Var_03    C14   C13  C12  N10  -116.96  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
 2SC  plan-1  C07   0.020
 2SC  plan-1  C11   0.020
 2SC  plan-1  C19   0.020
 2SC  plan-1  C20   0.020
 2SC  plan-1  C21   0.020
 2SC  plan-1  C22   0.020
 2SC  plan-1  C23   0.020
 2SC  plan-1  H19   0.020
 2SC  plan-1  H20   0.020
 2SC  plan-1  H21   0.020
 2SC  plan-1  H22   0.020
 2SC  plan-1  H23   0.020
 2SC  plan-2  C12   0.020
 2SC  plan-2  C13   0.020
 2SC  plan-2  C14   0.020
 2SC  plan-2  N15   0.020
 2SC  plan-2  C16   0.020
 2SC  plan-2  C17   0.020
 2SC  plan-2  C18   0.020
 2SC  plan-2  H14   0.020
 2SC  plan-2  H16   0.020
 2SC  plan-2  H17   0.020
 2SC  plan-2  H18   0.020
 2SC  plan-3  C01   0.020
 2SC  plan-3  C02   0.020
 2SC  plan-3  N03   0.020
 2SC  plan-3  N04   0.020
 2SC  plan-3  C05   0.020
 2SC  plan-3  N06   0.020
 2SC  plan-3  C07   0.020
 2SC  plan-3  C08   0.020
 2SC  plan-3  C09   0.020
 2SC  plan-3  N10   0.020
 2SC  plan-3  C11   0.020
 2SC  plan-3  C24   0.020
 2SC  plan-3  H05   0.020
 2SC  plan-3  H08   0.020
 2SC  plan-4  C09   0.020
 2SC  plan-4  N10   0.020
 2SC  plan-4  C12   0.020
 2SC  plan-4  HN10  0.020

