# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 15:07:10 2022
#   Inital geometry file: a 106 line input string
#   Ligand name: 5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)n2nc(c3ccccc3)c(c4ccccc4)c2N1
#
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
 J41  J41  5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one  ligand  38  23  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J41
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
 J41  C10   C  CR16  0  -0.236  -6.1177  4.9125  -41.4660
 J41  C13   C  CR16  0  -0.289  -0.9005  2.8740  -41.9228
 J41  C15   C  CR16  0  -0.260  -0.8379  3.2079  -39.5410
 J41  C17   C  CR16  0  -0.299  -1.9280  4.8200  -40.9571
 J41  C20   C  CR16  0  -0.528  -2.1744  5.4018  -47.7677
 J41  C21   C  CR6   0   0.382  -3.3897  5.9185  -47.4301
 J41  C01   C  CR56  0   0.697  -3.0249  5.3577  -45.1676
 J41  C04   C  CR5   0   0.319  -2.0020  4.5092  -43.4276
 J41  C05   C  CR5   0  -0.237  -3.1935  5.1786  -43.8120
 J41  C06   C  CR6   0   0.021  -4.3683  5.5377  -43.0110
 J41  C07   C  CR16  0  -0.320  -4.8713  6.8388  -43.0225
 J41  C08   C  CR16  0  -0.236  -5.9896  7.1716  -42.2693
 J41  C09   C  CR16  0  -0.263  -6.6141  6.2106  -41.4870
 J41  C11   C  CR16  0  -0.297  -5.0079  4.5771  -42.2254
 J41  C12   C  CR6   0   0.037  -1.6145  4.0615  -42.0848
 J41  C14   C  CR16  0  -0.240  -0.5162  2.4502  -40.6597
 J41  C16   C  CR16  0  -0.237  -1.5420  4.3948  -39.6946
 J41  C18   C  CR6   0   0.564  -1.2907  4.8020  -46.8122
 J41  N02   N  N     0  -0.445  -1.8221  4.8220  -45.5077
 J41  N03   N  N     0  -0.315  -1.1917  4.3042  -44.4483
 J41  N22   N  NR16  0  -0.737  -3.8034  5.8956  -46.1421
 J41  O19   O  O     0  -0.446  -0.2028  4.3082  -47.0255
 J41  H101  H  HCR6  0   0.257  -6.6018  4.1564  -40.8614
 J41  H131  H  HCR6  0   0.251  -0.6539  2.2737  -42.7891
 J41  H151  H  HCR6  0   0.258  -0.5412  2.8752  -38.5548
 J41  H171  H  HCR6  0   0.259  -2.4606  5.7561  -41.0626
 J41  H201  H  HCR6  0   0.280  -1.8552  5.4290  -48.7995
 J41  H071  H  HCR6  0   0.256  -4.3744  7.6023  -43.6096
 J41  H081  H  HCR6  0   0.257  -6.3660  8.1861  -42.2878
 J41  H091  H  HCR6  0   0.256  -7.4824  6.4706  -40.8957
 J41  H111  H  HCR6  0   0.252  -4.6350  3.5605  -42.2143
 J41  H141  H  HCR6  0   0.257   0.0326  1.5240  -40.5489
 J41  H161  H  HCR6  0   0.257  -1.7880  4.9962  -38.8291
 J41  H233  H  HCH3  0   0.268  -5.2419  6.8691  -47.9882
 J41  H231  H  HCH3  0   0.278  -3.8328  7.3714  -48.9236
 J41  H232  H  HCH3  0   0.278  -4.5545  5.7941  -49.2069
 J41  H221  H  HNR6  0   0.438  -4.7077  6.2694  -45.8900
 J41  C23   C  CH3   0  -0.738  -4.3123  6.5238  -48.4357

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
 J41  C23  C21   single    1.493  0.020  1.493
 J41  C20  C21   double    1.363  0.020  1.363
 J41  C20  C18   single    1.433  0.020  1.433
 J41  C21  N22   single    1.353  0.020  1.353
 J41  O19  C18   double    1.214  0.020  1.214
 J41  C18  N02   single    1.409  0.020  1.409
 J41  N22  C01   single    1.358  0.020  1.358
 J41  N02  C01   aromatic  1.360  0.020  1.360
 J41  N02  N03   aromatic  1.337  0.020  1.337
 J41  C01  C05   aromatic  1.378  0.020  1.378
 J41  N03  C04   aromatic  1.319  0.020  1.319
 J41  C05  C04   aromatic  1.420  0.020  1.420
 J41  C05  C06   single    1.467  0.020  1.467
 J41  C04  C12   single    1.468  0.020  1.468
 J41  C07  C06   aromatic  1.395  0.020  1.395
 J41  C07  C08   aromatic  1.389  0.020  1.389
 J41  C06  C11   aromatic  1.396  0.020  1.396
 J41  C08  C09   aromatic  1.388  0.020  1.388
 J41  C11  C10   aromatic  1.386  0.020  1.386
 J41  C12  C13   aromatic  1.395  0.020  1.395
 J41  C12  C17   aromatic  1.395  0.020  1.395
 J41  C13  C14   aromatic  1.387  0.020  1.387
 J41  C09  C10   aromatic  1.390  0.020  1.390
 J41  C17  C16   aromatic  1.387  0.020  1.387
 J41  C14  C15   aromatic  1.389  0.020  1.389
 J41  C16  C15   aromatic  1.389  0.020  1.389
 J41  C10  H101  single    0.930  0.020  1.080
 J41  C13  H131  single    0.930  0.020  1.080
 J41  C15  H151  single    0.930  0.020  1.080
 J41  C17  H171  single    0.930  0.020  1.080
 J41  C20  H201  single    0.930  0.020  1.080
 J41  C07  H071  single    0.930  0.020  1.080
 J41  C08  H081  single    0.930  0.020  1.080
 J41  C09  H091  single    0.930  0.020  1.080
 J41  C11  H111  single    0.930  0.020  1.080
 J41  C14  H141  single    0.930  0.020  1.080
 J41  C16  H161  single    0.930  0.020  1.080
 J41  C23  H233  single    0.970  0.020  1.090
 J41  C23  H231  single    0.970  0.020  1.090
 J41  C23  H232  single    0.970  0.020  1.090
 J41  N22  H221  single    0.860  0.020  1.020

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
 J41  H101  C10  C11   119.67  3.000
 J41  H101  C10  C09   120.08  3.000
 J41  C11   C10  C09   120.25  3.000
 J41  H131  C13  C14   119.76  3.000
 J41  H131  C13  C12   119.72  3.000
 J41  C14   C13  C12   120.51  3.000
 J41  H151  C15  C16   120.17  3.000
 J41  H151  C15  C14   120.18  3.000
 J41  C16   C15  C14   119.65  3.000
 J41  H171  C17  C16   119.40  3.000
 J41  H171  C17  C12   120.15  3.000
 J41  C16   C17  C12   120.44  3.000
 J41  H201  C20  C18   117.72  3.000
 J41  H201  C20  C21   119.37  3.000
 J41  C18   C20  C21   122.91  3.000
 J41  N22   C21  C23   117.33  3.000
 J41  N22   C21  C20   120.13  3.000
 J41  C23   C21  C20   122.54  3.000
 J41  N22   C01  N02   118.92  3.000
 J41  N02   C01  C05   107.64  3.000
 J41  N22   C01  C05   133.41  3.000
 J41  N03   C04  C12   119.89  3.000
 J41  C12   C04  C05   127.82  3.000
 J41  N03   C04  C05   112.29  3.000
 J41  C06   C05  C04   129.78  3.000
 J41  C06   C05  C01   127.13  3.000
 J41  C04   C05  C01   103.00  3.000
 J41  C11   C06  C07   118.77  3.000
 J41  C11   C06  C05   120.39  3.000
 J41  C07   C06  C05   120.84  3.000
 J41  H071  C07  C08   119.62  3.000
 J41  H071  C07  C06   119.75  3.000
 J41  C08   C07  C06   120.62  3.000
 J41  H081  C08  C09   120.16  3.000
 J41  H081  C08  C07   119.69  3.000
 J41  C09   C08  C07   120.14  3.000
 J41  H091  C09  C08   120.18  3.000
 J41  H091  C09  C10   120.18  3.000
 J41  C08   C09  C10   119.64  3.000
 J41  H111  C11  C06   119.60  3.000
 J41  H111  C11  C10   119.83  3.000
 J41  C06   C11  C10   120.57  3.000
 J41  C04   C12  C17   120.97  3.000
 J41  C17   C12  C13   118.96  3.000
 J41  C04   C12  C13   120.07  3.000
 J41  H141  C14  C15   120.12  3.000
 J41  H141  C14  C13   119.69  3.000
 J41  C15   C14  C13   120.18  3.000
 J41  H161  C16  C17   119.63  3.000
 J41  H161  C16  C15   120.12  3.000
 J41  C17   C16  C15   120.26  3.000
 J41  O19   C18  N02   120.44  3.000
 J41  N02   C18  C20   112.27  3.000
 J41  O19   C18  C20   127.29  3.000
 J41  N03   N02  C18   123.39  3.000
 J41  N03   N02  C01   111.80  3.000
 J41  C18   N02  C01   124.80  3.000
 J41  N02   N03  C04   105.26  3.000
 J41  H221  N22  C01   118.72  3.000
 J41  H221  N22  C21   120.32  3.000
 J41  C01   N22  C21   120.96  3.000
 J41  H232  C23  H231  107.58  3.000
 J41  H232  C23  H233  108.30  3.000
 J41  H231  C23  H233  108.27  3.000
 J41  H232  C23  C21   110.05  3.000
 J41  H231  C23  C21   110.19  3.000
 J41  H233  C23  C21   112.32  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
 J41  CONST_01  C05   C06  C11  C10  180.00   0.0  0
 J41  CONST_02  C07   C06  C11  C10    0.00   0.0  0
 J41  CONST_03  C07   C08  C09  C10    0.00   0.0  0
 J41  CONST_06  C16   C17  C12  C13    0.00   0.0  0
 J41  CONST_07  C16   C15  C14  C13    0.00   0.0  0
 J41  CONST_08  C12   C13  C14  C15    0.00   0.0  0
 J41  CONST_09  C12   C17  C16  C15    0.00   0.0  0
 J41  CONST_12  C14   C13  C12  C17    0.00   0.0  0
 J41  CONST_13  C14   C15  C16  C17    0.00   0.0  0
 J41  CONST_14  C04   N03  N02  C01    0.00   0.0  0
 J41  CONST_15  N03   C04  C05  C01    0.00   0.0  0
 J41  CONST_16  C12   C04  C05  C01  180.00   0.0  0
 J41  CONST_19  N02   C01  C05  C04    0.00   0.0  0
 J41  CONST_22  C14   C13  C12  C04  180.00   0.0  0
 J41  CONST_23  C16   C17  C12  C04  180.00   0.0  0
 J41  CONST_24  N03   N02  C01  C05    0.00   0.0  0
 J41  CONST_25  N02   N03  C04  C05    0.00   0.0  0
 J41  CONST_26  C08   C07  C06  C05  180.00   0.0  0
 J41  CONST_27  N02   C01  C05  C06  180.00   0.0  0
 J41  CONST_28  N03   C04  C05  C06  180.00   0.0  0
 J41  CONST_29  C12   C04  C05  C06    0.00   0.0  0
 J41  CONST_30  C09   C08  C07  C06    0.00   0.0  0
 J41  CONST_31  C09   C10  C11  C06    0.00   0.0  0
 J41  CONST_32  C11   C06  C07  C08    0.00   0.0  0
 J41  CONST_33  C11   C10  C09  C08    0.00   0.0  0
 J41  CONST_34  N02   N03  C04  C12  180.00   0.0  0
 J41  CONST_35  N22   C01  C05  C06    0.00   0.0  0
 J41  CONST_36  H081  C08  C09  C10  180.00   0.0  0
 J41  CONST_37  H171  C17  C12  C13  180.00   0.0  0
 J41  CONST_38  H151  C15  C14  C13  180.00   0.0  0
 J41  CONST_39  H131  C13  C14  C15  180.00   0.0  0
 J41  CONST_40  H071  C07  C06  C05    0.00   0.0  0
 J41  CONST_41  H111  C11  C06  C05    0.00   0.0  0
 J41  CONST_42  H101  C10  C11  C06  180.00   0.0  0
 J41  CONST_43  H091  C09  C08  C07  180.00   0.0  0
 J41  CONST_44  H141  C14  C13  C12  180.00   0.0  0
 J41  CONST_45  H161  C16  C17  C12  180.00   0.0  0
 J41  Var_01    H233  C23  C21  C20  179.08  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
 J41  plan-1  C10   0.020
 J41  plan-1  C05   0.020
 J41  plan-1  C06   0.020
 J41  plan-1  C07   0.020
 J41  plan-1  C08   0.020
 J41  plan-1  C09   0.020
 J41  plan-1  C11   0.020
 J41  plan-1  H101  0.020
 J41  plan-1  H071  0.020
 J41  plan-1  H081  0.020
 J41  plan-1  H091  0.020
 J41  plan-1  H111  0.020
 J41  plan-2  C13   0.020
 J41  plan-2  C15   0.020
 J41  plan-2  C17   0.020
 J41  plan-2  C04   0.020
 J41  plan-2  C12   0.020
 J41  plan-2  C14   0.020
 J41  plan-2  C16   0.020
 J41  plan-2  H131  0.020
 J41  plan-2  H151  0.020
 J41  plan-2  H171  0.020
 J41  plan-2  H141  0.020
 J41  plan-2  H161  0.020
 J41  plan-3  C20   0.020
 J41  plan-3  C21   0.020
 J41  plan-3  C01   0.020
 J41  plan-3  C04   0.020
 J41  plan-3  C05   0.020
 J41  plan-3  C06   0.020
 J41  plan-3  C12   0.020
 J41  plan-3  C18   0.020
 J41  plan-3  N02   0.020
 J41  plan-3  N03   0.020
 J41  plan-3  N22   0.020
 J41  plan-3  O19   0.020
 J41  plan-3  H201  0.020
 J41  plan-3  H221  0.020
 J41  plan-3  C23   0.020

