# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 21:50:07 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: 7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1
#
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
 V07  V07  7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine  ligand  45  24  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V07
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
 V07  C2   C  CR6   0   0.713   -4.5808  -10.2636  -17.7134
 V07  C10  C  CH2   0  -0.361   -3.0331   -8.4398  -17.4997
 V07  C11  C  CH2   0  -0.432   -2.0247   -8.4681  -18.6480
 V07  C12  C  CH2   0  -0.434   -2.2237   -7.3841  -19.6981
 V07  C13  C  CH2   0  -0.431   -3.6346   -7.3062  -20.2703
 V07  C14  C  CH2   0  -0.485   -4.6759   -6.8786  -19.2363
 V07  C15  C  CH2   0  -0.277   -5.3203   -8.0092  -18.4436
 V07  C17  C  CR15  0  -0.053   -7.9460  -10.9558  -17.4536
 V07  C18  C  CR5   0  -0.227   -7.4776  -12.2782  -17.4514
 V07  C19  C  CR6   0   0.097   -8.2606  -13.5054  -17.3583
 V07  C20  C  CR16  0  -0.324   -7.7536  -14.7375  -17.7849
 V07  C21  C  CR16  0  -0.391   -8.5158  -15.8939  -17.7196
 V07  C22  C  CR6   0   0.504   -9.8034  -15.8185  -17.2275
 V07  C23  C  CR16  0  -0.395  -10.3425  -14.6244  -16.7898
 V07  C24  C  CR16  0  -0.318   -9.5657  -13.4783  -16.8551
 V07  C4   C  CR56  0   0.557   -6.0930  -12.1385  -17.5495
 V07  C6   C  CR6   0   0.252   -3.8841  -12.5850  -17.5163
 V07  C7   C  CR16  0  -0.490   -3.5778  -11.2208  -17.6115
 V07  C8   C  CH3   0  -0.738   -2.7655  -13.5771  -17.4484
 V07  F25  F  F     0  -0.318  -10.5497  -16.9355  -17.1715
 V07  N16  N  N     0  -0.298   -6.9890  -10.0585  -17.5563
 V07  N3   N  N     0  -0.446   -5.8545  -10.7746  -17.6375
 V07  N5   N  N     0  -0.483   -5.1153  -13.0478  -17.5046
 V07  N9   N  NT    0  -0.490   -4.3609   -8.9418  -17.8381
 V07  H2   H  HCH2  0   0.272   -3.1481   -7.4220  -17.1228
 V07  H3   H  HCH2  0   0.231   -2.0474   -9.4480  -19.1319
 V07  H4   H  HCH2  0   0.238   -1.0256   -8.3668  -18.2160
 V07  H5   H  HCH2  0   0.231   -1.5094   -7.5504  -20.5083
 V07  H6   H  HCH2  0   0.217   -1.9716   -6.4107  -19.2646
 V07  H7   H  HCH2  0   0.235   -3.6327   -6.5822  -21.0882
 V07  H8   H  HCH2  0   0.220   -3.9188   -8.2650  -20.7173
 V07  H9   H  HCH2  0   0.233   -4.2443   -6.1260  -18.5714
 V07  H10  H  HCH2  0   0.254   -5.5095   -6.3786  -19.7355
 V07  H11  H  HCH2  0   0.243   -5.9695   -7.5795  -17.6786
 V07  H12  H  HCH2  0   0.249   -5.9569   -8.5666  -19.1252
 V07  H13  H  HCR5  0   0.268   -8.9708  -10.6196  -17.3868
 V07  H14  H  HCR6  0   0.259   -6.7478  -14.7985  -18.1752
 V07  H15  H  HCR6  0   0.274   -8.1106  -16.8398  -18.0554
 V07  H16  H  HCR6  0   0.275  -11.3507  -14.5860  -16.3978
 V07  H17  H  HCR6  0   0.256   -9.9901  -12.5488  -16.4973
 V07  H18  H  HCR6  0   0.285   -2.5416  -10.9293  -17.6633
 V07  H19  H  HCH3  0   0.252   -3.1518  -14.5927  -17.4044
 V07  H20  H  HCH3  0   0.254   -2.1149  -13.4883  -18.3196
 V07  H21  H  HCH3  0   0.254   -2.1444  -13.4016  -16.5685
 V07  H1   H  HCH2  0   0.271   -2.6567   -9.0205  -16.6571

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
 V07  C13  C12  single    1.525  0.020  1.525
 V07  C13  C14  single    1.528  0.020  1.528
 V07  C12  C11  single    1.522  0.020  1.522
 V07  C14  C15  single    1.524  0.020  1.524
 V07  C11  C10  single    1.529  0.020  1.529
 V07  C15  N9   single    1.469  0.020  1.469
 V07  C20  C21  aromatic  1.387  0.020  1.387
 V07  C20  C19  aromatic  1.399  0.020  1.399
 V07  C21  C22  aromatic  1.380  0.020  1.380
 V07  N9   C2   single    1.346  0.020  1.346
 V07  N9   C10  single    1.459  0.020  1.459
 V07  N16  C17  aromatic  1.316  0.020  1.316
 V07  N16  N3   aromatic  1.344  0.020  1.344
 V07  C17  C18  aromatic  1.403  0.020  1.403
 V07  C2   N3   aromatic  1.374  0.020  1.374
 V07  C2   C7   aromatic  1.390  0.020  1.390
 V07  N3   C4   aromatic  1.387  0.020  1.387
 V07  C18  C4   aromatic  1.395  0.020  1.395
 V07  C18  C19  single    1.459  0.020  1.459
 V07  C7   C6   aromatic  1.401  0.020  1.401
 V07  C4   N5   aromatic  1.336  0.020  1.336
 V07  C19  C24  aromatic  1.399  0.020  1.399
 V07  C6   N5   aromatic  1.315  0.020  1.315
 V07  C6   C8   single    1.497  0.020  1.497
 V07  C22  F25  single    1.345  0.020  1.345
 V07  C22  C23  aromatic  1.381  0.020  1.381
 V07  C24  C23  aromatic  1.386  0.020  1.386
 V07  C10  H1   single    0.970  0.020  1.090
 V07  C10  H2   single    0.970  0.020  1.090
 V07  C11  H3   single    0.970  0.020  1.090
 V07  C11  H4   single    0.970  0.020  1.090
 V07  C12  H5   single    0.970  0.020  1.090
 V07  C12  H6   single    0.970  0.020  1.090
 V07  C13  H7   single    0.970  0.020  1.090
 V07  C13  H8   single    0.970  0.020  1.090
 V07  C14  H9   single    0.970  0.020  1.090
 V07  C14  H10  single    0.970  0.020  1.090
 V07  C15  H11  single    0.970  0.020  1.090
 V07  C15  H12  single    0.970  0.020  1.090
 V07  C17  H13  single    0.930  0.020  1.080
 V07  C20  H14  single    0.930  0.020  1.080
 V07  C21  H15  single    0.930  0.020  1.080
 V07  C23  H16  single    0.930  0.020  1.080
 V07  C24  H17  single    0.930  0.020  1.080
 V07  C7   H18  single    0.930  0.020  1.080
 V07  C8   H19  single    0.970  0.020  1.090
 V07  C8   H20  single    0.970  0.020  1.090
 V07  C8   H21  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
 V07  N9   C2   N3   121.44  3.000
 V07  N3   C2   C7   114.12  3.000
 V07  N9   C2   C7   124.41  3.000
 V07  H2   C10  H1   105.44  3.000
 V07  H2   C10  N9   107.76  3.000
 V07  H1   C10  N9   108.06  3.000
 V07  H2   C10  C11  110.26  3.000
 V07  H1   C10  C11  110.05  3.000
 V07  N9   C10  C11  114.81  3.000
 V07  H4   C11  H3   106.08  3.000
 V07  H4   C11  C12  109.03  3.000
 V07  H3   C11  C12  109.28  3.000
 V07  H4   C11  C10  107.72  3.000
 V07  H3   C11  C10  109.60  3.000
 V07  C12  C11  C10  114.76  3.000
 V07  H6   C12  H5   106.15  3.000
 V07  H6   C12  C13  108.44  3.000
 V07  H5   C12  C13  109.54  3.000
 V07  H6   C12  C11  109.26  3.000
 V07  H5   C12  C11  108.52  3.000
 V07  C13  C12  C11  114.60  3.000
 V07  H8   C13  H7   105.97  3.000
 V07  H8   C13  C14  110.13  3.000
 V07  H7   C13  C14  108.80  3.000
 V07  H8   C13  C12  110.40  3.000
 V07  H7   C13  C12  108.26  3.000
 V07  C14  C13  C12  113.01  3.000
 V07  H10  C14  H9   105.31  3.000
 V07  H10  C14  C15  104.74  3.000
 V07  H9   C14  C15  111.18  3.000
 V07  H10  C14  C13  109.80  3.000
 V07  H9   C14  C13  109.59  3.000
 V07  C15  C14  C13  115.62  3.000
 V07  H12  C15  H11  107.05  3.000
 V07  H12  C15  N9   108.40  3.000
 V07  H11  C15  N9   110.47  3.000
 V07  H12  C15  C14  107.58  3.000
 V07  H11  C15  C14  108.91  3.000
 V07  N9   C15  C14  114.16  3.000
 V07  H13  C17  N16  118.84  3.000
 V07  H13  C17  C18  127.58  3.000
 V07  N16  C17  C18  113.58  3.000
 V07  C4   C18  C19  128.43  3.000
 V07  C19  C18  C17  127.87  3.000
 V07  C4   C18  C17  103.70  3.000
 V07  C24  C19  C20  117.70  3.000
 V07  C24  C19  C18  120.49  3.000
 V07  C20  C19  C18  121.80  3.000
 V07  H14  C20  C21  118.79  3.000
 V07  H14  C20  C19  119.81  3.000
 V07  C21  C20  C19  121.40  3.000
 V07  H15  C21  C22  120.50  3.000
 V07  H15  C21  C20  120.56  3.000
 V07  C22  C21  C20  118.94  3.000
 V07  F25  C22  C23  119.23  3.000
 V07  C23  C22  C21  121.62  3.000
 V07  F25  C22  C21  119.15  3.000
 V07  H16  C23  C24  120.65  3.000
 V07  H16  C23  C22  120.59  3.000
 V07  C24  C23  C22  118.76  3.000
 V07  H17  C24  C23  118.33  3.000
 V07  H17  C24  C19  120.08  3.000
 V07  C23  C24  C19  121.58  3.000
 V07  N5   C4   N3   123.05  3.000
 V07  N5   C4   C18  130.98  3.000
 V07  N3   C4   C18  105.87  3.000
 V07  N5   C6   C8   117.77  3.000
 V07  C8   C6   C7   119.01  3.000
 V07  N5   C6   C7   123.21  3.000
 V07  H18  C7   C6   118.47  3.000
 V07  H18  C7   C2   120.26  3.000
 V07  C6   C7   C2   121.17  3.000
 V07  H21  C8   H20  106.94  3.000
 V07  H21  C8   H19  108.65  3.000
 V07  H20  C8   H19  108.67  3.000
 V07  H21  C8   C6   110.81  3.000
 V07  H20  C8   C6   110.83  3.000
 V07  H19  C8   C6   110.82  3.000
 V07  N3   N16  C17  104.79  3.000
 V07  N16  N3   C4   112.01  3.000
 V07  C4   N3   C2   121.89  3.000
 V07  N16  N3   C2   125.98  3.000
 V07  C6   N5   C4   116.44  3.000
 V07  C15  N9   C10  118.13  3.000
 V07  C10  N9   C2   117.72  3.000
 V07  C15  N9   C2   123.73  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
 V07  CONST_01  C17  N16  N3   C2    180.00   0.0  0
 V07  CONST_02  C18  C4   N3   C2    180.00   0.0  0
 V07  CONST_03  N5   C4   N3   C2      0.00   0.0  0
 V07  CONST_04  N5   C6   C7   C2      0.00   0.0  0
 V07  CONST_05  C4   N3   N16  C17     0.00   0.0  0
 V07  CONST_06  N3   C4   C18  C17     0.00   0.0  0
 V07  CONST_07  N5   C4   C18  C17   180.00   0.0  0
 V07  CONST_10  N3   N16  C17  C18     0.00   0.0  0
 V07  CONST_11  N16  N3   C4   C18     0.00   0.0  0
 V07  CONST_12  C6   N5   C4   C18   180.00   0.0  0
 V07  CONST_13  C21  C20  C19  C18   180.00   0.0  0
 V07  CONST_14  C23  C24  C19  C18   180.00   0.0  0
 V07  CONST_15  C22  C21  C20  C19     0.00   0.0  0
 V07  CONST_16  N16  C17  C18  C19   180.00   0.0  0
 V07  CONST_17  N3   C4   C18  C19   180.00   0.0  0
 V07  CONST_18  N5   C4   C18  C19     0.00   0.0  0
 V07  CONST_19  C22  C23  C24  C19     0.00   0.0  0
 V07  CONST_20  C23  C22  C21  C20     0.00   0.0  0
 V07  CONST_22  C23  C24  C19  C20     0.00   0.0  0
 V07  CONST_23  C24  C19  C20  C21     0.00   0.0  0
 V07  CONST_24  C24  C23  C22  C21     0.00   0.0  0
 V07  CONST_26  C7   C2   N3   C4      0.00   0.0  0
 V07  CONST_27  N16  C17  C18  C4      0.00   0.0  0
 V07  CONST_28  C7   C6   N5   C4      0.00   0.0  0
 V07  CONST_29  N3   C2   C7   C6      0.00   0.0  0
 V07  CONST_30  N3   C4   N5   C6      0.00   0.0  0
 V07  CONST_31  N16  N3   C2   C7    180.00   0.0  0
 V07  CONST_32  N5   C4   N3   N16   180.00   0.0  0
 V07  CONST_33  N9   C2   N3   C4    180.00   0.0  0
 V07  CONST_34  N9   C2   C7   C6    180.00   0.0  0
 V07  CONST_35  N9   C2   N3   N16     0.00   0.0  0
 V07  CONST_36  C8   C6   C7   C2    180.00   0.0  0
 V07  CONST_37  F25  C22  C21  C20   180.00   0.0  0
 V07  CONST_38  F25  C22  C23  C24   180.00   0.0  0
 V07  CONST_39  C8   C6   N5   C4    180.00   0.0  0
 V07  CONST_40  H14  C20  C19  C18     0.00   0.0  0
 V07  CONST_41  H17  C24  C19  C18     0.00   0.0  0
 V07  CONST_42  H15  C21  C20  C19   180.00   0.0  0
 V07  CONST_43  H13  C17  C18  C19     0.00   0.0  0
 V07  CONST_44  H16  C23  C24  C19   180.00   0.0  0
 V07  CONST_45  H18  C7   C2   N3    180.00   0.0  0
 V07  Var_01    H19  C8   C6   C7   -178.48  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
 V07  plan-1  C18  0.020
 V07  plan-1  C19  0.020
 V07  plan-1  C20  0.020
 V07  plan-1  C21  0.020
 V07  plan-1  C22  0.020
 V07  plan-1  C23  0.020
 V07  plan-1  C24  0.020
 V07  plan-1  F25  0.020
 V07  plan-1  H14  0.020
 V07  plan-1  H15  0.020
 V07  plan-1  H16  0.020
 V07  plan-1  H17  0.020
 V07  plan-2  C2   0.020
 V07  plan-2  C17  0.020
 V07  plan-2  C18  0.020
 V07  plan-2  C19  0.020
 V07  plan-2  C4   0.020
 V07  plan-2  C6   0.020
 V07  plan-2  C7   0.020
 V07  plan-2  C8   0.020
 V07  plan-2  N16  0.020
 V07  plan-2  N3   0.020
 V07  plan-2  N5   0.020
 V07  plan-2  N9   0.020
 V07  plan-2  H13  0.020
 V07  plan-2  H18  0.020

