# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 01:17:13 2022
#   Inital geometry file: a 117 line input string
#   Ligand name: 5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncccc1[C@H]2C[C@H](Nc3n2ncc3F)c4cccc5nc(N)ccc45
#
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
 TEQ  TEQ  5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine  ligand  47  28  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TEQ
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
 TEQ  N1   N  NH1   0  -0.701   -8.3022  31.0222  18.9454
 TEQ  N3   N  NR5   0  -0.375   -7.9865  30.1850  21.1619
 TEQ  C4   C  CR16  0  -0.172  -10.3271  29.2005  22.5718
 TEQ  C5   C  CR6   0   0.032   -9.3847  28.3569  21.9999
 TEQ  C6   C  CH1   0  -0.121   -8.4909  28.8526  20.8922
 TEQ  C7   C  CH2   0  -0.476   -9.2620  28.9017  19.5727
 TEQ  C8   C  CH1   0  -0.157   -8.4952  29.6557  18.4854
 TEQ  C10  C  CR5   0   0.173   -7.2492  32.1994  20.9097
 TEQ  C13  C  CR16  0  -0.354  -10.0645  30.6768  16.8125
 TEQ  C15  C  CR16  0  -0.317  -10.7767  29.5232  14.8168
 TEQ  C17  C  CR6   0   0.437   -9.2598  26.2920  14.6451
 TEQ  C20  C  CR66  0   0.046   -9.2144  28.4666  16.3624
 TEQ  F    F  F     0  -0.301   -6.9316  33.3949  20.3930
 TEQ  C11  C  CR15  0  -0.161   -7.0427  31.7555  22.2161
 TEQ  N2   N  N     0  -0.286   -7.4895  30.5228  22.3596
 TEQ  C3   C  CR16  0  -0.326  -11.1829  28.7124  23.5437
 TEQ  C2   C  CR16  0  -0.074  -11.0587  27.3814  23.9054
 TEQ  N    N  N     0  -0.420  -10.1689  26.5618  23.3626
 TEQ  C1   C  CR6   0   0.208   -9.3424  27.0247  22.4258
 TEQ  C    C  CH3   0  -0.760   -8.3675  26.0380  21.8501
 TEQ  C9   C  CR5   0   0.540   -7.8546  31.1592  20.2370
 TEQ  C12  C  CR6   0   0.082   -9.2663  29.6221  17.1863
 TEQ  C19  C  CR16  0  -0.210   -8.4354  27.3129  16.6536
 TEQ  C18  C  CR16  0  -0.367   -8.4544  26.2408  15.8232
 TEQ  N5   N  NH2   0  -0.834   -9.3138  25.2097  13.8303
 TEQ  N4   N  N     0  -0.502   -9.9817  27.3433  14.3383
 TEQ  C16  C  CR66  0   0.212   -9.9781  28.4126  15.1680
 TEQ  C14  C  CR16  0  -0.237  -10.8145  30.6266  15.6244
 TEQ  H1   H  HNH1  0   0.394   -7.8059  31.6091  18.2888
 TEQ  H3   H  HCH1  0   0.292   -7.6329  28.1852  20.7797
 TEQ  H4   H  HCH2  0   0.269  -10.2294  29.3894  19.7210
 TEQ  H5   H  HCH2  0   0.292   -9.4643  27.8790  19.2551
 TEQ  H6   H  HCH1  0   0.261   -7.5210  29.1679  18.3418
 TEQ  H7   H  HCR6  0   0.253  -10.1215  31.5577  17.4370
 TEQ  H8   H  HCR6  0   0.250  -11.3542  29.4768  13.9023
 TEQ  H9   H  HCR5  0   0.275   -6.5937  32.2871  23.0415
 TEQ  H10  H  HCR6  0   0.267  -11.9256  29.3450  24.0098
 TEQ  H11  H  HCR6  0   0.259  -11.7052  26.9561  24.6654
 TEQ  H12  H  HCH3  0   0.260   -8.5320  25.0567  22.2891
 TEQ  H13  H  HCH3  0   0.253   -8.4705  25.9458  20.7675
 TEQ  H14  H  HCH3  0   0.255   -7.3345  26.3288  22.0511
 TEQ  H15  H  HCR6  0   0.264   -7.8183  27.2697  17.5412
 TEQ  H16  H  HCR6  0   0.273   -7.8675  25.3580  16.0420
 TEQ  H17  H  HNH2  0   0.386   -9.7122  25.3347  12.9145
 TEQ  H18  H  HNH2  0   0.396   -8.5905  24.5139  13.8963
 TEQ  H19  H  HCR6  0   0.254  -11.4313  31.4738  15.3527
 TEQ  H2   H  HCR6  0   0.268  -10.3962  30.2358  22.2598

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
 TEQ  N5   C17  single    1.356  0.020  1.356
 TEQ  N4   C17  aromatic  1.312  0.020  1.312
 TEQ  N4   C16  aromatic  1.353  0.020  1.353
 TEQ  C17  C18  aromatic  1.428  0.020  1.428
 TEQ  C15  C16  aromatic  1.412  0.020  1.412
 TEQ  C15  C14  aromatic  1.368  0.020  1.368
 TEQ  C16  C20  aromatic  1.419  0.020  1.419
 TEQ  C14  C13  aromatic  1.406  0.020  1.406
 TEQ  C18  C19  aromatic  1.356  0.020  1.356
 TEQ  C20  C19  aromatic  1.422  0.020  1.422
 TEQ  C20  C12  aromatic  1.420  0.020  1.420
 TEQ  C13  C12  aromatic  1.374  0.020  1.374
 TEQ  C12  C8   single    1.511  0.020  1.511
 TEQ  C8   N1   single    1.455  0.020  1.455
 TEQ  C8   C7   single    1.529  0.020  1.529
 TEQ  N1   C9   single    1.374  0.020  1.374
 TEQ  C7   C6   single    1.529  0.020  1.529
 TEQ  C9   C10  aromatic  1.379  0.020  1.379
 TEQ  C9   N3   aromatic  1.350  0.020  1.350
 TEQ  F    C10  single    1.340  0.020  1.340
 TEQ  C6   N3   single    1.450  0.020  1.450
 TEQ  C6   C5   single    1.507  0.020  1.507
 TEQ  C10  C11  aromatic  1.395  0.020  1.395
 TEQ  N3   N2   aromatic  1.340  0.020  1.340
 TEQ  C5   C4   aromatic  1.388  0.020  1.388
 TEQ  C5   C1   aromatic  1.399  0.020  1.399
 TEQ  C    C1   single    1.502  0.020  1.502
 TEQ  C11  N2   aromatic  1.319  0.020  1.319
 TEQ  C4   C3   aromatic  1.384  0.020  1.384
 TEQ  C1   N    aromatic  1.332  0.020  1.332
 TEQ  C3   C2   aromatic  1.385  0.020  1.385
 TEQ  N    C2   aromatic  1.326  0.020  1.326
 TEQ  N1   H1   single    0.890  0.020  1.040
 TEQ  C4   H2   single    0.930  0.020  1.080
 TEQ  C6   H3   single    0.970  0.020  1.090
 TEQ  C7   H4   single    0.970  0.020  1.090
 TEQ  C7   H5   single    0.970  0.020  1.090
 TEQ  C8   H6   single    0.970  0.020  1.090
 TEQ  C13  H7   single    0.930  0.020  1.080
 TEQ  C15  H8   single    0.930  0.020  1.080
 TEQ  C11  H9   single    0.930  0.020  1.080
 TEQ  C3   H10  single    0.930  0.020  1.080
 TEQ  C2   H11  single    0.930  0.020  1.080
 TEQ  C    H12  single    0.970  0.020  1.090
 TEQ  C    H13  single    0.970  0.020  1.090
 TEQ  C    H14  single    0.970  0.020  1.090
 TEQ  C19  H15  single    0.930  0.020  1.080
 TEQ  C18  H16  single    0.930  0.020  1.080
 TEQ  N5   H17  single    0.890  0.020  1.040
 TEQ  N5   H18  single    0.890  0.020  1.040
 TEQ  C14  H19  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
 TEQ  H1   N1   C9   113.12  3.000
 TEQ  H1   N1   C8   113.90  3.000
 TEQ  C9   N1   C8   115.74  3.000
 TEQ  C9   N3   N2   113.22  3.000
 TEQ  N2   N3   C6   121.80  3.000
 TEQ  C9   N3   C6   124.74  3.000
 TEQ  H2   C4   C3   119.99  3.000
 TEQ  H2   C4   C5   120.35  3.000
 TEQ  C3   C4   C5   119.66  3.000
 TEQ  C1   C5   C6   121.26  3.000
 TEQ  C1   C5   C4   118.27  3.000
 TEQ  C6   C5   C4   120.37  3.000
 TEQ  H3   C6   C7   109.07  3.000
 TEQ  H3   C6   C5   109.91  3.000
 TEQ  C7   C6   C5   110.22  3.000
 TEQ  H3   C6   N3   107.89  3.000
 TEQ  C5   C6   N3   111.83  3.000
 TEQ  C7   C6   N3   107.84  3.000
 TEQ  H5   C7   H4   107.09  3.000
 TEQ  H5   C7   C8   110.40  3.000
 TEQ  H4   C7   C8   108.67  3.000
 TEQ  H5   C7   C6   108.36  3.000
 TEQ  H4   C7   C6   110.08  3.000
 TEQ  C8   C7   C6   112.12  3.000
 TEQ  H6   C8   C12  109.28  3.000
 TEQ  H6   C8   C7   108.58  3.000
 TEQ  C12  C8   C7   110.15  3.000
 TEQ  H6   C8   N1   109.92  3.000
 TEQ  C7   C8   N1   107.75  3.000
 TEQ  C12  C8   N1   111.12  3.000
 TEQ  C9   C10  C11  106.37  3.000
 TEQ  C11  C10  F    127.56  3.000
 TEQ  C9   C10  F    126.07  3.000
 TEQ  H7   C13  C14  119.27  3.000
 TEQ  H7   C13  C12  119.91  3.000
 TEQ  C14  C13  C12  120.81  3.000
 TEQ  H8   C15  C14  121.24  3.000
 TEQ  H8   C15  C16  118.56  3.000
 TEQ  C14  C15  C16  120.21  3.000
 TEQ  N4   C17  N5   118.51  3.000
 TEQ  N4   C17  C18  122.15  3.000
 TEQ  N5   C17  C18  119.31  3.000
 TEQ  C16  C20  C19  115.87  3.000
 TEQ  C19  C20  C12  124.15  3.000
 TEQ  C16  C20  C12  119.98  3.000
 TEQ  H9   C11  N2   121.19  3.000
 TEQ  H9   C11  C10  128.38  3.000
 TEQ  N2   C11  C10  110.43  3.000
 TEQ  C11  N2   N3   105.31  3.000
 TEQ  H10  C3   C2   120.75  3.000
 TEQ  H10  C3   C4   121.41  3.000
 TEQ  C2   C3   C4   117.84  3.000
 TEQ  H11  C2   N    116.39  3.000
 TEQ  H11  C2   C3   120.42  3.000
 TEQ  N    C2   C3   123.19  3.000
 TEQ  C1   N    C2   119.30  3.000
 TEQ  C    C1   N    116.36  3.000
 TEQ  N    C1   C5   121.74  3.000
 TEQ  C    C1   C5   121.90  3.000
 TEQ  H14  C    H13  107.12  3.000
 TEQ  H14  C    H12  108.01  3.000
 TEQ  H13  C    H12  108.05  3.000
 TEQ  H14  C    C1   111.63  3.000
 TEQ  H13  C    C1   111.99  3.000
 TEQ  H12  C    C1   109.87  3.000
 TEQ  C10  C9   N3   104.66  3.000
 TEQ  N3   C9   N1   122.71  3.000
 TEQ  C10  C9   N1   132.61  3.000
 TEQ  C20  C12  C13  119.20  3.000
 TEQ  C13  C12  C8   120.87  3.000
 TEQ  C20  C12  C8   119.88  3.000
 TEQ  H15  C19  C18  118.60  3.000
 TEQ  H15  C19  C20  120.85  3.000
 TEQ  C18  C19  C20  120.55  3.000
 TEQ  H16  C18  C19  120.88  3.000
 TEQ  H16  C18  C17  120.13  3.000
 TEQ  C19  C18  C17  118.99  3.000
 TEQ  H18  N5   H17  115.48  3.000
 TEQ  H18  N5   C17  118.96  3.000
 TEQ  H17  N5   C17  117.61  3.000
 TEQ  C16  N4   C17  119.23  3.000
 TEQ  N4   C16  C20  123.20  3.000
 TEQ  C20  C16  C15  118.93  3.000
 TEQ  N4   C16  C15  117.86  3.000
 TEQ  H19  C14  C15  119.92  3.000
 TEQ  H19  C14  C13  119.22  3.000
 TEQ  C15  C14  C13  120.86  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
 TEQ  CONST_01  C11  C10  C9   N3      0.00   0.0  0
 TEQ  CONST_02  C10  C11  N2   N3      0.00   0.0  0
 TEQ  CONST_03  N    C1   C5   C4      0.00   0.0  0
 TEQ  CONST_04  N    C2   C3   C4      0.00   0.0  0
 TEQ  CONST_05  C2   C3   C4   C5      0.00   0.0  0
 TEQ  CONST_06  C2   N    C1   C5      0.00   0.0  0
 TEQ  CONST_07  N2   N3   C9   C10     0.00   0.0  0
 TEQ  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 TEQ  CONST_09  C16  C20  C12  C13     0.00   0.0  0
 TEQ  CONST_10  C19  C20  C12  C13   180.00   0.0  0
 TEQ  CONST_11  C17  N4   C16  C15   180.00   0.0  0
 TEQ  CONST_12  C19  C20  C16  C15   180.00   0.0  0
 TEQ  CONST_13  C12  C20  C16  C15     0.00   0.0  0
 TEQ  CONST_14  C12  C13  C14  C15     0.00   0.0  0
 TEQ  CONST_15  C20  C16  N4   C17     0.00   0.0  0
 TEQ  CONST_16  C20  C19  C18  C17     0.00   0.0  0
 TEQ  CONST_17  C14  C15  C16  C20     0.00   0.0  0
 TEQ  CONST_18  C14  C13  C12  C20     0.00   0.0  0
 TEQ  CONST_19  C9   N3   N2   C11     0.00   0.0  0
 TEQ  CONST_20  C9   C10  C11  N2      0.00   0.0  0
 TEQ  CONST_21  C1   C5   C4   C3      0.00   0.0  0
 TEQ  CONST_22  C1   N    C2   C3      0.00   0.0  0
 TEQ  CONST_23  N4   C16  C20  C12   180.00   0.0  0
 TEQ  CONST_24  C18  C19  C20  C12   180.00   0.0  0
 TEQ  CONST_25  N4   C17  C18  C19     0.00   0.0  0
 TEQ  CONST_26  N4   C16  C20  C19     0.00   0.0  0
 TEQ  CONST_27  C16  N4   C17  C18     0.00   0.0  0
 TEQ  CONST_28  C16  C20  C19  C18     0.00   0.0  0
 TEQ  CONST_29  C14  C15  C16  N4    180.00   0.0  0
 TEQ  CONST_30  C3   C4   C5   C6    180.00   0.0  0
 TEQ  CONST_31  N    C1   C5   C6    180.00   0.0  0
 TEQ  CONST_32  C16  C20  C12  C8    180.00   0.0  0
 TEQ  CONST_33  C19  C20  C12  C8      0.00   0.0  0
 TEQ  CONST_34  C14  C13  C12  C8    180.00   0.0  0
 TEQ  CONST_35  F    C10  C9   N1      0.00   0.0  0
 TEQ  CONST_36  F    C10  C9   N3    180.00   0.0  0
 TEQ  CONST_37  C    C1   C5   C4    180.00   0.0  0
 TEQ  CONST_38  C    C1   C5   C6      0.00   0.0  0
 TEQ  CONST_39  N2   C11  C10  F     180.00   0.0  0
 TEQ  CONST_40  C    C1   N    C2    180.00   0.0  0
 TEQ  CONST_41  N5   C17  C18  C19   180.00   0.0  0
 TEQ  CONST_42  C16  N4   C17  N5    180.00   0.0  0
 TEQ  CONST_43  H9   C11  N2   N3    180.00   0.0  0
 TEQ  CONST_44  H11  C2   C3   C4    180.00   0.0  0
 TEQ  CONST_45  H10  C3   C4   C5    180.00   0.0  0
 TEQ  CONST_46  H2   C4   C5   C6      0.00   0.0  0
 TEQ  CONST_47  H7   C13  C12  C8      0.00   0.0  0
 TEQ  CONST_48  H8   C15  C14  C13   180.00   0.0  0
 TEQ  CONST_49  H15  C19  C18  C17   180.00   0.0  0
 TEQ  CONST_50  H16  C18  C19  C20   180.00   0.0  0
 TEQ  CONST_51  H19  C14  C13  C12   180.00   0.0  0
 TEQ  CONST_52  H17  N5   C17  C18   180.00   0.0  0
 TEQ  Var_01    C8   N1   C9   N3    -20.72  30.0  1
 TEQ  Var_02    H12  C    C1   C5   -177.65  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TEQ  chir_01  C6  C7  N3   C5  negativ
 TEQ  chir_02  C8  N1  C12  C7  positiv

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
 TEQ  plan-1  C4   0.020
 TEQ  plan-1  C5   0.020
 TEQ  plan-1  C6   0.020
 TEQ  plan-1  C3   0.020
 TEQ  plan-1  C2   0.020
 TEQ  plan-1  N    0.020
 TEQ  plan-1  C1   0.020
 TEQ  plan-1  C    0.020
 TEQ  plan-1  H10  0.020
 TEQ  plan-1  H11  0.020
 TEQ  plan-1  H2   0.020
 TEQ  plan-2  N1   0.020
 TEQ  plan-2  N3   0.020
 TEQ  plan-2  C6   0.020
 TEQ  plan-2  C10  0.020
 TEQ  plan-2  F    0.020
 TEQ  plan-2  C11  0.020
 TEQ  plan-2  N2   0.020
 TEQ  plan-2  C9   0.020
 TEQ  plan-2  H9   0.020
 TEQ  plan-3  C8   0.020
 TEQ  plan-3  C13  0.020
 TEQ  plan-3  C15  0.020
 TEQ  plan-3  C17  0.020
 TEQ  plan-3  C20  0.020
 TEQ  plan-3  C12  0.020
 TEQ  plan-3  C19  0.020
 TEQ  plan-3  C18  0.020
 TEQ  plan-3  N5   0.020
 TEQ  plan-3  N4   0.020
 TEQ  plan-3  C16  0.020
 TEQ  plan-3  C14  0.020
 TEQ  plan-3  H7   0.020
 TEQ  plan-3  H8   0.020
 TEQ  plan-3  H15  0.020
 TEQ  plan-3  H16  0.020
 TEQ  plan-3  H19  0.020
 TEQ  plan-4  C17  0.020
 TEQ  plan-4  N5   0.020
 TEQ  plan-4  H17  0.020
 TEQ  plan-4  H18  0.020

