# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:30:37 2022
#   Inital geometry file: a 125 line input string
#   Ligand name: N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CNCCN1c2nc(Nc3cc([nH]n3)C(C)(C)C)c4cccc(F)c4n2
#
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
 L8M  L8M  N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine  ligand  54  28  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_L8M
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
 L8M  C20  C  CR66  0   0.091  -2.9537  -0.9615   0.1527
 L8M  C25  C  CR6   0   0.486  -4.2767  -1.4393   0.2784
 L8M  C21  C  CR66  0  -0.043  -1.9308  -1.9300   0.1056
 L8M  C17  C  CH2   0  -0.299   0.4290   3.8432   0.2344
 L8M  C13  C  CH1   0  -0.106  -2.3095   3.0409  -0.1308
 L8M  C24  C  CR16  0  -0.418  -4.5775  -2.7677   0.3501
 L8M  C14  C  CH3   0  -0.660  -2.7785   3.3278  -1.5537
 L8M  C11  C  CR6   0   0.642  -1.4788   0.7441  -0.0408
 L8M  N16  N  NH1   0  -0.597  -0.6327   4.8157   0.0719
 L8M  N12  N  NT    0  -0.508  -1.2155   2.0725  -0.1078
 L8M  C01  C  CH3   0  -0.629   5.0193   0.5994   1.4650
 L8M  C03  C  CH3   0  -0.625   4.9476   0.9953  -1.0054
 L8M  C04  C  CH3   0  -0.675   6.3118  -0.8795  -0.0818
 L8M  C05  C  CR5   0   0.512   3.8089  -0.9626  -0.0234
 L8M  C06  C  CR15  0  -0.548   2.4711  -0.6609   0.1518
 L8M  C07  C  CR5   0   0.461   1.8030  -1.8693  -0.1117
 L8M  C09  C  CR6   0   0.545  -0.6055  -1.3716  -0.0163
 L8M  C15  C  CH2   0  -0.288  -1.8691   4.2954   0.6191
 L8M  C18  C  CH2   0  -0.305   0.0769   2.5825  -0.5313
 L8M  C22  C  CR16  0  -0.328  -2.2362  -3.3000   0.1824
 L8M  C23  C  CR16  0  -0.260  -3.5395  -3.7127   0.3011
 L8M  F26  F  F     0  -0.307  -5.2588  -0.5298   0.3249
 L8M  N08  N  NH1   0  -0.758   0.4562  -2.2028  -0.0509
 L8M  N10  N  N     0  -0.528  -0.4082  -0.0821  -0.0874
 L8M  N19  N  N     0  -0.524  -2.7345   0.3636   0.0779
 L8M  N27  N  N     0  -0.325   2.6481  -2.8364  -0.4200
 L8M  N28  N  NR15  0  -0.504   3.8489  -2.2610  -0.3572
 L8M  H1   H  HCH2  0   0.238   1.3609   4.2477  -0.1647
 L8M  H2   H  HCH2  0   0.195   0.6089   3.5796   1.2891
 L8M  H3   H  HCH1  0   0.262  -3.1392   2.6078   0.4247
 L8M  H4   H  HCR6  0   0.284  -5.6081  -3.0846   0.4458
 L8M  H5   H  HCH3  0   0.225  -1.9926   3.7753  -2.1615
 L8M  H6   H  HCH3  0   0.232  -3.1086   2.4088  -2.0387
 L8M  H7   H  HCH3  0   0.228  -3.6237   4.0176  -1.5413
 L8M  H8   H  HNH1  0   0.356  -0.3859   5.6753   0.5439
 L8M  H10  H  HCH3  0   0.230   4.1241   1.2055   1.6137
 L8M  H11  H  HCH3  0   0.234   5.0660  -0.1355   2.2698
 L8M  H12  H  HCH3  0   0.233   5.8835   1.2601   1.5600
 L8M  H13  H  HCH3  0   0.233   5.8139   1.6555  -0.9392
 L8M  H14  H  HCH3  0   0.233   4.9402   0.5462  -1.9997
 L8M  H15  H  HCH3  0   0.227   4.0511   1.6089  -0.9062
 L8M  H16  H  HCH3  0   0.239   6.4220  -1.6491   0.6849
 L8M  H17  H  HCH3  0   0.236   6.3690  -1.3580  -1.0619
 L8M  H18  H  HCH3  0   0.248   7.1712  -0.2130  -0.0017
 L8M  H19  H  HCR5  0   0.263   2.0499   0.2836   0.4384
 L8M  H20  H  HCH2  0   0.236  -2.6524   5.0502   0.5299
 L8M  H21  H  HCH2  0   0.204  -1.7814   4.0426   1.6882
 L8M  H22  H  HCH2  0   0.229   0.0645   2.8042  -1.6049
 L8M  H23  H  HCH2  0   0.268   0.8337   1.8221  -0.3704
 L8M  H24  H  HCR6  0   0.255  -1.4605  -4.0541   0.1531
 L8M  H25  H  HCR6  0   0.270  -3.7745  -4.7660   0.3606
 L8M  H26  H  HNH1  0   0.418   0.2825  -3.1945  -0.0792
 L8M  H9   H  HNR5  0   0.423   4.6650  -2.8136  -0.5652
 L8M  C02  C  CT    0  -0.203   5.0206  -0.0767   0.0892

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
 L8M  C24  C23  aromatic  1.405  0.020  1.405
 L8M  C24  C25  aromatic  1.364  0.020  1.364
 L8M  C23  C22  aromatic  1.372  0.020  1.372
 L8M  F26  C25  single    1.339  0.020  1.339
 L8M  C25  C20  aromatic  1.412  0.020  1.412
 L8M  C22  C21  aromatic  1.406  0.020  1.406
 L8M  C20  C21  aromatic  1.409  0.020  1.409
 L8M  C20  N19  aromatic  1.345  0.020  1.345
 L8M  C21  C09  aromatic  1.443  0.020  1.443
 L8M  N19  C11  aromatic  1.317  0.020  1.317
 L8M  C09  N08  single    1.349  0.020  1.349
 L8M  C09  N10  aromatic  1.306  0.020  1.306
 L8M  C11  N10  aromatic  1.353  0.020  1.353
 L8M  C11  N12  single    1.356  0.020  1.356
 L8M  N08  C07  single    1.389  0.020  1.389
 L8M  C18  N12  single    1.453  0.020  1.453
 L8M  C18  C17  single    1.516  0.020  1.516
 L8M  N12  C13  single    1.461  0.020  1.461
 L8M  C07  N27  aromatic  1.321  0.020  1.321
 L8M  C07  C06  aromatic  1.406  0.020  1.406
 L8M  C17  N16  single    1.449  0.020  1.449
 L8M  N27  N28  aromatic  1.333  0.020  1.333
 L8M  C13  C14  single    1.525  0.020  1.525
 L8M  C13  C15  single    1.526  0.020  1.526
 L8M  C06  C05  aromatic  1.383  0.020  1.383
 L8M  N16  C15  single    1.449  0.020  1.449
 L8M  N28  C05  aromatic  1.341  0.020  1.341
 L8M  C05  C02  single    1.505  0.020  1.505
 L8M  C02  C01  single    1.533  0.020  1.533
 L8M  C02  C03  single    1.534  0.020  1.534
 L8M  C02  C04  single    1.530  0.020  1.530
 L8M  C17  H1   single    0.970  0.020  1.090
 L8M  C17  H2   single    0.970  0.020  1.090
 L8M  C13  H3   single    0.970  0.020  1.090
 L8M  C24  H4   single    0.930  0.020  1.080
 L8M  C14  H5   single    0.970  0.020  1.090
 L8M  C14  H6   single    0.970  0.020  1.090
 L8M  C14  H7   single    0.970  0.020  1.090
 L8M  N16  H8   single    0.890  0.020  1.040
 L8M  C01  H10  single    0.970  0.020  1.090
 L8M  C01  H11  single    0.970  0.020  1.090
 L8M  C01  H12  single    0.970  0.020  1.090
 L8M  C03  H13  single    0.970  0.020  1.090
 L8M  C03  H14  single    0.970  0.020  1.090
 L8M  C03  H15  single    0.970  0.020  1.090
 L8M  C04  H16  single    0.970  0.020  1.090
 L8M  C04  H17  single    0.970  0.020  1.090
 L8M  C04  H18  single    0.970  0.020  1.090
 L8M  C06  H19  single    0.930  0.020  1.080
 L8M  C15  H20  single    0.970  0.020  1.090
 L8M  C15  H21  single    0.970  0.020  1.090
 L8M  C18  H22  single    0.970  0.020  1.090
 L8M  C18  H23  single    0.970  0.020  1.090
 L8M  C22  H24  single    0.930  0.020  1.080
 L8M  C23  H25  single    0.930  0.020  1.080
 L8M  N08  H26  single    0.860  0.020  1.020
 L8M  N28  H9   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
 L8M  N19  C20  C21  123.83  3.000
 L8M  N19  C20  C25  119.40  3.000
 L8M  C21  C20  C25  116.77  3.000
 L8M  F26  C25  C24  119.85  3.000
 L8M  F26  C25  C20  117.41  3.000
 L8M  C24  C25  C20  122.74  3.000
 L8M  C22  C21  C09  125.53  3.000
 L8M  C09  C21  C20  113.79  3.000
 L8M  C22  C21  C20  120.67  3.000
 L8M  H2   C17  H1   107.41  3.000
 L8M  H2   C17  C18  108.81  3.000
 L8M  H1   C17  C18  108.76  3.000
 L8M  H2   C17  N16  112.80  3.000
 L8M  H1   C17  N16  109.63  3.000
 L8M  C18  C17  N16  109.35  3.000
 L8M  H3   C13  C15  107.23  3.000
 L8M  H3   C13  N12  107.40  3.000
 L8M  C15  C13  N12  108.72  3.000
 L8M  H3   C13  C14  108.45  3.000
 L8M  C15  C13  C14  113.10  3.000
 L8M  N12  C13  C14  111.69  3.000
 L8M  H4   C24  C23  120.65  3.000
 L8M  H4   C24  C25  119.98  3.000
 L8M  C23  C24  C25  119.37  3.000
 L8M  H7   C14  H6   107.67  3.000
 L8M  H7   C14  H5   107.78  3.000
 L8M  H6   C14  H5   108.44  3.000
 L8M  H7   C14  C13  110.27  3.000
 L8M  H6   C14  C13  110.45  3.000
 L8M  H5   C14  C13  112.07  3.000
 L8M  N19  C11  N10  125.51  3.000
 L8M  N10  C11  N12  116.29  3.000
 L8M  N19  C11  N12  118.19  3.000
 L8M  H8   N16  C15  109.71  3.000
 L8M  H8   N16  C17  109.84  3.000
 L8M  C15  N16  C17  110.00  3.000
 L8M  C18  N12  C11  122.08  3.000
 L8M  C18  N12  C13  115.40  3.000
 L8M  C11  N12  C13  120.31  3.000
 L8M  H12  C01  H11  108.03  3.000
 L8M  H12  C01  H10  107.53  3.000
 L8M  H11  C01  H10  107.98  3.000
 L8M  H12  C01  C02  110.14  3.000
 L8M  H11  C01  C02  111.40  3.000
 L8M  H10  C01  C02  111.59  3.000
 L8M  H15  C03  H14  107.98  3.000
 L8M  H15  C03  H13  107.85  3.000
 L8M  H14  C03  H13  108.05  3.000
 L8M  H15  C03  C02  111.55  3.000
 L8M  H14  C03  C02  111.29  3.000
 L8M  H13  C03  C02  109.98  3.000
 L8M  H18  C04  H17  107.00  3.000
 L8M  H18  C04  H16  107.44  3.000
 L8M  H17  C04  H16  108.42  3.000
 L8M  H18  C04  C02  109.65  3.000
 L8M  H17  C04  C02  111.99  3.000
 L8M  H16  C04  C02  112.12  3.000
 L8M  N28  C05  C06  105.76  3.000
 L8M  N28  C05  C02  124.36  3.000
 L8M  C06  C05  C02  129.87  3.000
 L8M  H19  C06  C07  128.33  3.000
 L8M  H19  C06  C05  127.28  3.000
 L8M  C07  C06  C05  104.39  3.000
 L8M  N27  C07  N08  117.06  3.000
 L8M  N27  C07  C06  111.66  3.000
 L8M  N08  C07  C06  131.23  3.000
 L8M  N10  C09  N08  119.21  3.000
 L8M  N10  C09  C21  121.68  3.000
 L8M  N08  C09  C21  119.11  3.000
 L8M  H21  C15  H20  107.15  3.000
 L8M  H21  C15  N16  112.39  3.000
 L8M  H20  C15  N16  109.47  3.000
 L8M  H21  C15  C13  108.12  3.000
 L8M  H20  C15  C13  108.73  3.000
 L8M  N16  C15  C13  110.85  3.000
 L8M  H23  C18  H22  107.16  3.000
 L8M  H23  C18  N12  109.35  3.000
 L8M  H22  C18  N12  110.27  3.000
 L8M  H23  C18  C17  110.23  3.000
 L8M  H22  C18  C17  109.21  3.000
 L8M  N12  C18  C17  110.56  3.000
 L8M  H24  C22  C23  118.27  3.000
 L8M  H24  C22  C21  121.46  3.000
 L8M  C23  C22  C21  120.28  3.000
 L8M  H25  C23  C22  120.29  3.000
 L8M  H25  C23  C24  119.54  3.000
 L8M  C22  C23  C24  120.17  3.000
 L8M  H26  N08  C09  118.15  3.000
 L8M  H26  N08  C07  113.73  3.000
 L8M  C09  N08  C07  128.06  3.000
 L8M  C09  N10  C11  118.78  3.000
 L8M  C11  N19  C20  116.41  3.000
 L8M  N28  N27  C07  104.44  3.000
 L8M  H9   N28  N27  118.90  3.000
 L8M  H9   N28  C05  127.34  3.000
 L8M  N27  N28  C05  113.75  3.000
 L8M  C05  C02  C04  111.23  3.000
 L8M  C04  C02  C03  109.09  3.000
 L8M  C05  C02  C03  108.64  3.000
 L8M  C04  C02  C01  109.42  3.000
 L8M  C03  C02  C01  109.40  3.000
 L8M  C05  C02  C01  109.03  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
 L8M  CONST_01  C23  C24  C25  C20     0.00   0.0  0
 L8M  CONST_02  C23  C22  C21  C20     0.00   0.0  0
 L8M  CONST_03  N10  C09  C21  C20     0.00   0.0  0
 L8M  CONST_04  N10  C11  N19  C20     0.00   0.0  0
 L8M  CONST_05  C22  C23  C24  C25     0.00   0.0  0
 L8M  CONST_06  C22  C21  C20  C25     0.00   0.0  0
 L8M  CONST_07  C09  C21  C20  C25   180.00   0.0  0
 L8M  CONST_08  C11  N19  C20  C25   180.00   0.0  0
 L8M  CONST_09  C24  C23  C22  C21     0.00   0.0  0
 L8M  CONST_10  C24  C25  C20  C21     0.00   0.0  0
 L8M  CONST_11  C11  N19  C20  C21     0.00   0.0  0
 L8M  CONST_12  C11  N10  C09  C21     0.00   0.0  0
 L8M  CONST_13  N19  C20  C25  C24   180.00   0.0  0
 L8M  CONST_14  N27  C07  C06  C05     0.00   0.0  0
 L8M  CONST_15  C07  N27  N28  C05     0.00   0.0  0
 L8M  CONST_16  N28  N27  C07  C06     0.00   0.0  0
 L8M  CONST_17  N27  N28  C05  C06     0.00   0.0  0
 L8M  CONST_18  N28  C05  C06  C07     0.00   0.0  0
 L8M  CONST_19  C23  C22  C21  C09   180.00   0.0  0
 L8M  CONST_20  N19  C20  C21  C09     0.00   0.0  0
 L8M  CONST_21  N19  C11  N10  C09     0.00   0.0  0
 L8M  CONST_22  N19  C20  C21  C22   180.00   0.0  0
 L8M  CONST_23  N10  C09  C21  C22   180.00   0.0  0
 L8M  CONST_24  N12  C11  N19  C20   180.00   0.0  0
 L8M  CONST_25  C09  N10  C11  N12   180.00   0.0  0
 L8M  CONST_26  N08  C09  C21  C20   180.00   0.0  0
 L8M  CONST_27  F26  C25  C20  C21   180.00   0.0  0
 L8M  CONST_28  N08  C09  N10  C11   180.00   0.0  0
 L8M  CONST_29  C07  C06  C05  C02   180.00   0.0  0
 L8M  CONST_30  N27  N28  C05  C02   180.00   0.0  0
 L8M  CONST_31  N08  C07  C06  C05   180.00   0.0  0
 L8M  CONST_32  N08  C09  C21  C22     0.00   0.0  0
 L8M  CONST_33  F26  C25  C24  C23   180.00   0.0  0
 L8M  CONST_34  N19  C20  C25  F26     0.00   0.0  0
 L8M  CONST_35  N28  N27  C07  N08   180.00   0.0  0
 L8M  CONST_36  H4   C24  C25  C20   180.00   0.0  0
 L8M  CONST_37  H24  C22  C21  C20   180.00   0.0  0
 L8M  CONST_38  H25  C23  C24  C25   180.00   0.0  0
 L8M  CONST_39  H9   N28  C05  C06   180.00   0.0  0
 L8M  CONST_40  H19  C06  C07  N27   180.00   0.0  0
 L8M  Var_01    C11  N12  C18  C17  -144.78  30.0  1
 L8M  Var_02    C13  C15  N16  C17   -62.40  30.0  1
 L8M  Var_03    N19  C11  N12  C13    -3.74  30.0  3
 L8M  Var_04    N12  C18  C17  N16   -55.53  30.0  1
 L8M  Var_05    C18  C17  N16  C15    61.78  30.0  1
 L8M  Var_06    C07  N08  C09  C21  -177.31  30.0  2
 L8M  Var_07    C09  N08  C07  C06    16.83  30.0  2
 L8M  Var_08    C06  C05  C02  C01    54.65  30.0  3
 L8M  Var_09    H10  C01  C02  C05   -59.72  30.0  3
 L8M  Var_10    H13  C03  C02  C05   179.59  30.0  3
 L8M  Var_11    H16  C04  C02  C05   -61.09  30.0  3

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
 L8M  chir_01  C13  N12  C14  C15  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
 L8M  plan-1  C05  0.020
 L8M  plan-1  C06  0.020
 L8M  plan-1  C07  0.020
 L8M  plan-1  N08  0.020
 L8M  plan-1  N27  0.020
 L8M  plan-1  N28  0.020
 L8M  plan-1  H19  0.020
 L8M  plan-1  H9   0.020
 L8M  plan-1  C02  0.020
 L8M  plan-2  C20  0.020
 L8M  plan-2  C25  0.020
 L8M  plan-2  C21  0.020
 L8M  plan-2  C24  0.020
 L8M  plan-2  C11  0.020
 L8M  plan-2  N12  0.020
 L8M  plan-2  C09  0.020
 L8M  plan-2  C22  0.020
 L8M  plan-2  C23  0.020
 L8M  plan-2  F26  0.020
 L8M  plan-2  N08  0.020
 L8M  plan-2  N10  0.020
 L8M  plan-2  N19  0.020
 L8M  plan-2  H4   0.020
 L8M  plan-2  H24  0.020
 L8M  plan-2  H25  0.020

