# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:21:53 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: [6-chloranyl-4-[(5-methyl-1~{H}-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3~{R})-3-methylpiperazin-1-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CN(CCN1)C(=O)c2nc(Nc3cc(C)[nH]n3)c4cc(Cl)ccc4n2
#
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
 8FU  8FU  '[6-chloranyl-4-[(5-methyl-1~{H}-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3~{R})-3-methylpiperazin-1-yl]methanone'  ligand  47  27  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8FU
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
 8FU  C4   C   CR6   0   0.556  -1.1383  -0.4222   0.2676
 8FU  C5   C   CR66  0  -0.013  -1.9714   0.7344   0.4870
 8FU  C6   C   CR66  0   0.251  -1.3197   1.8553   1.0385
 8FU  N1   N   N     0  -0.446   0.0041   1.8419   1.3491
 8FU  N3   N   N     0  -0.460   0.1346  -0.4031   0.5992
 8FU  C2   C   CR6   0   0.191   0.6286   0.7256   1.1180
 8FU  CAA  C   CR16  0  -0.240  -3.3438   0.7955   0.1932
 8FU  CAB  C   CR6   0  -0.035  -4.0337   1.9534   0.4415
 8FU  CAC  C   CR16  0  -0.184  -3.3989   3.0808   0.9842
 8FU  CAD  C   CR16  0  -0.300  -2.0625   3.0277   1.2764
 8FU  CAM  C   CR5   0   0.476  -1.0122  -2.7392  -0.5380
 8FU  CAN  C   CR15  0  -0.526   0.3128  -3.1601  -0.3122
 8FU  CAO  C   CR5   0   0.418   0.3352  -4.4598  -0.7772
 8FU  CAR  C   CH3   0  -0.715   1.4302  -5.4649  -0.7970
 8FU  CAS  C   C     0   0.526   2.0630   0.6228   1.5743
 8FU  CAU  C   CH2   0  -0.261   2.7429   2.0418  -0.3374
 8FU  CAV  C   CH1   0  -0.080   3.5639   1.4227  -1.4643
 8FU  CAX  C   CH2   0  -0.287   5.1833   0.6586   0.1468
 8FU  CAY  C   CH2   0  -0.302   4.3860   1.2786   1.2812
 8FU  CAZ  C   CH3   0  -0.648   3.3815   2.2115  -2.7480
 8FU  NAL  N   NH1   0  -0.749  -1.6554  -1.5340  -0.2780
 8FU  NAP  N   NR15  0  -0.473  -0.9026  -4.7158  -1.2270
 8FU  NAQ  N   N     0  -0.296  -1.7404  -3.6890  -1.0943
 8FU  NAT  N   NT    0  -0.457   2.9805   1.3387   0.9116
 8FU  NAW  N   NH1   0  -0.570   4.9621   1.4209  -1.0677
 8FU  OBA  O   O     0  -0.439   2.2997  -0.0916   2.5388
 8FU  CL   CL  CL    0  -0.098  -5.7232   2.0389   0.0837
 8FU  H1   H   HCR6  0   0.234  -3.8760  -0.0498  -0.2215
 8FU  H2   H   HCR6  0   0.269  -3.9646   3.9832   1.1719
 8FU  H3   H   HCR6  0   0.257  -1.5572   3.8869   1.6967
 8FU  H4   H   HCR5  0   0.279   1.1261  -2.6090   0.1210
 8FU  H5   H   HCH3  0   0.252   1.3393  -6.1642   0.0353
 8FU  H6   H   HCH3  0   0.232   1.4256  -6.0453  -1.7193
 8FU  H7   H   HCH3  0   0.255   2.3963  -4.9722  -0.7129
 8FU  H8   H   HCH2  0   0.232   3.0294   3.0912  -0.2108
 8FU  H9   H   HCH2  0   0.256   1.6878   2.0209  -0.5978
 8FU  H10  H   HCH1  0   0.194   3.1828   0.3975  -1.6178
 8FU  H11  H   HCH2  0   0.227   6.2448   0.6826   0.3993
 8FU  H12  H   HCH2  0   0.195   4.8903  -0.3987   0.0496
 8FU  H13  H   HCH2  0   0.272   4.5007   0.7026   2.1953
 8FU  H14  H   HCH2  0   0.236   4.7389   2.2965   1.4700
 8FU  H15  H   HCH3  0   0.227   3.6992   3.2471  -2.6165
 8FU  H16  H   HCH3  0   0.221   3.9683   1.7780  -3.5590
 8FU  H17  H   HCH3  0   0.220   2.3371   2.2096  -3.0612
 8FU  H18  H   HNH1  0   0.396  -2.6267  -1.5305  -0.5477
 8FU  H19  H   HNR5  0   0.380  -1.2351  -5.5739  -1.6370
 8FU  H20  H   HNH1  0   0.328   5.5257   1.0379  -1.8165

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
 8FU  CAZ  CAV  single    1.518  0.020  1.518
 8FU  NAW  CAV  single    1.453  0.020  1.453
 8FU  NAW  CAX  single    1.451  0.020  1.451
 8FU  CAU  CAV  single    1.526  0.020  1.526
 8FU  CAU  NAT  single    1.453  0.020  1.453
 8FU  CAX  CAY  single    1.519  0.020  1.519
 8FU  CAY  NAT  single    1.455  0.020  1.455
 8FU  NAT  CAS  single    1.339  0.020  1.339
 8FU  CAS  OBA  double    1.223  0.020  1.223
 8FU  CAS  C2   single    1.509  0.020  1.509
 8FU  N1   C2   aromatic  1.300  0.020  1.300
 8FU  N1   C6   aromatic  1.360  0.020  1.360
 8FU  CAD  C6   aromatic  1.408  0.020  1.408
 8FU  CAD  CAC  aromatic  1.369  0.020  1.369
 8FU  C2   N3   aromatic  1.337  0.020  1.337
 8FU  C6   C5   aromatic  1.409  0.020  1.409
 8FU  CAC  CAB  aromatic  1.403  0.020  1.403
 8FU  N3   C4   aromatic  1.316  0.020  1.316
 8FU  C5   C4   aromatic  1.442  0.020  1.442
 8FU  C5   CAA  aromatic  1.405  0.020  1.405
 8FU  CAB  CAA  aromatic  1.371  0.020  1.371
 8FU  CAB  CL   single    1.729  0.020  1.729
 8FU  C4   NAL  single    1.342  0.020  1.342
 8FU  NAL  CAM  single    1.391  0.020  1.391
 8FU  CAN  CAM  aromatic  1.408  0.020  1.408
 8FU  CAN  CAO  aromatic  1.381  0.020  1.381
 8FU  CAM  NAQ  aromatic  1.320  0.020  1.320
 8FU  CAR  CAO  single    1.486  0.020  1.486
 8FU  CAO  NAP  aromatic  1.342  0.020  1.342
 8FU  NAQ  NAP  aromatic  1.332  0.020  1.332
 8FU  CAA  H1   single    0.930  0.020  1.080
 8FU  CAC  H2   single    0.930  0.020  1.080
 8FU  CAD  H3   single    0.930  0.020  1.080
 8FU  CAN  H4   single    0.930  0.020  1.080
 8FU  CAR  H5   single    0.970  0.020  1.090
 8FU  CAR  H6   single    0.970  0.020  1.090
 8FU  CAR  H7   single    0.970  0.020  1.090
 8FU  CAU  H8   single    0.970  0.020  1.090
 8FU  CAU  H9   single    0.970  0.020  1.090
 8FU  CAV  H10  single    0.970  0.020  1.090
 8FU  CAX  H11  single    0.970  0.020  1.090
 8FU  CAX  H12  single    0.970  0.020  1.090
 8FU  CAY  H13  single    0.970  0.020  1.090
 8FU  CAY  H14  single    0.970  0.020  1.090
 8FU  CAZ  H15  single    0.970  0.020  1.090
 8FU  CAZ  H16  single    0.970  0.020  1.090
 8FU  CAZ  H17  single    0.970  0.020  1.090
 8FU  NAL  H18  single    0.860  0.020  1.020
 8FU  NAP  H19  single    0.860  0.020  1.020
 8FU  NAW  H20  single    0.890  0.020  1.040

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
 8FU  NAL  C4   N3   119.17  3.000
 8FU  NAL  C4   C5   120.24  3.000
 8FU  N3   C4   C5   120.59  3.000
 8FU  CAA  C5   C6   119.94  3.000
 8FU  CAA  C5   C4   124.57  3.000
 8FU  C6   C5   C4   115.49  3.000
 8FU  CAD  C6   N1   118.89  3.000
 8FU  CAD  C6   C5   118.98  3.000
 8FU  N1   C6   C5   122.13  3.000
 8FU  C2   N1   C6   115.82  3.000
 8FU  C2   N3   C4   117.88  3.000
 8FU  CAS  C2   N3   114.28  3.000
 8FU  N3   C2   N1   128.06  3.000
 8FU  CAS  C2   N1   117.49  3.000
 8FU  H1   CAA  CAB  118.82  3.000
 8FU  H1   CAA  C5   121.80  3.000
 8FU  CAB  CAA  C5   119.38  3.000
 8FU  CL   CAB  CAC  118.84  3.000
 8FU  CL   CAB  CAA  119.75  3.000
 8FU  CAC  CAB  CAA  121.41  3.000
 8FU  H2   CAC  CAD  120.39  3.000
 8FU  H2   CAC  CAB  120.07  3.000
 8FU  CAD  CAC  CAB  119.54  3.000
 8FU  H3   CAD  CAC  120.54  3.000
 8FU  H3   CAD  C6   118.72  3.000
 8FU  CAC  CAD  C6   120.74  3.000
 8FU  NAQ  CAM  NAL  116.57  3.000
 8FU  NAQ  CAM  CAN  111.82  3.000
 8FU  NAL  CAM  CAN  131.62  3.000
 8FU  H4   CAN  CAO  127.36  3.000
 8FU  H4   CAN  CAM  128.60  3.000
 8FU  CAO  CAN  CAM  104.04  3.000
 8FU  NAP  CAO  CAR  123.10  3.000
 8FU  NAP  CAO  CAN  106.12  3.000
 8FU  CAR  CAO  CAN  130.77  3.000
 8FU  H7   CAR  H6   108.09  3.000
 8FU  H7   CAR  H5   107.78  3.000
 8FU  H6   CAR  H5   107.70  3.000
 8FU  H7   CAR  CAO  110.30  3.000
 8FU  H6   CAR  CAO  111.61  3.000
 8FU  H5   CAR  CAO  111.22  3.000
 8FU  OBA  CAS  NAT  124.74  3.000
 8FU  OBA  CAS  C2   117.53  3.000
 8FU  NAT  CAS  C2   117.72  3.000
 8FU  H9   CAU  H8   107.46  3.000
 8FU  H9   CAU  NAT  110.82  3.000
 8FU  H8   CAU  NAT  108.76  3.000
 8FU  H9   CAU  CAV  109.73  3.000
 8FU  H8   CAU  CAV  109.48  3.000
 8FU  NAT  CAU  CAV  110.53  3.000
 8FU  H10  CAV  NAW  111.64  3.000
 8FU  H10  CAV  CAZ  108.87  3.000
 8FU  NAW  CAV  CAZ  110.31  3.000
 8FU  H10  CAV  CAU  107.08  3.000
 8FU  NAW  CAV  CAU  108.46  3.000
 8FU  CAZ  CAV  CAU  110.44  3.000
 8FU  H12  CAX  H11  107.47  3.000
 8FU  H12  CAX  NAW  112.95  3.000
 8FU  H11  CAX  NAW  109.29  3.000
 8FU  H12  CAX  CAY  108.55  3.000
 8FU  H11  CAX  CAY  109.20  3.000
 8FU  NAW  CAX  CAY  109.31  3.000
 8FU  H14  CAY  H13  108.31  3.000
 8FU  H14  CAY  NAT  108.49  3.000
 8FU  H13  CAY  NAT  109.74  3.000
 8FU  H14  CAY  CAX  109.84  3.000
 8FU  H13  CAY  CAX  110.89  3.000
 8FU  NAT  CAY  CAX  109.53  3.000
 8FU  H17  CAZ  H16  107.52  3.000
 8FU  H17  CAZ  H15  108.37  3.000
 8FU  H16  CAZ  H15  108.07  3.000
 8FU  H17  CAZ  CAV  110.92  3.000
 8FU  H16  CAZ  CAV  110.95  3.000
 8FU  H15  CAZ  CAV  110.88  3.000
 8FU  H18  NAL  CAM  113.50  3.000
 8FU  H18  NAL  C4   118.50  3.000
 8FU  CAM  NAL  C4   128.01  3.000
 8FU  H19  NAP  NAQ  119.31  3.000
 8FU  H19  NAP  CAO  127.12  3.000
 8FU  NAQ  NAP  CAO  113.57  3.000
 8FU  NAP  NAQ  CAM  104.46  3.000
 8FU  CAY  NAT  CAU  113.36  3.000
 8FU  CAY  NAT  CAS  120.94  3.000
 8FU  CAU  NAT  CAS  124.90  3.000
 8FU  H20  NAW  CAX  109.60  3.000
 8FU  H20  NAW  CAV  109.52  3.000
 8FU  CAX  NAW  CAV  112.07  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
 8FU  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 8FU  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 8FU  CONST_03  CAD  C6   C5   C4    180.00   0.0  0
 8FU  CONST_04  CAB  CAA  C5   C4    180.00   0.0  0
 8FU  CONST_05  C2   N1   C6   C5      0.00   0.0  0
 8FU  CONST_06  CAC  CAD  C6   C5      0.00   0.0  0
 8FU  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 8FU  CONST_08  CAC  CAB  CAA  C5      0.00   0.0  0
 8FU  CONST_09  N3   C2   N1   C6      0.00   0.0  0
 8FU  CONST_10  CAB  CAC  CAD  C6      0.00   0.0  0
 8FU  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 8FU  CONST_12  CAB  CAA  C5   C6      0.00   0.0  0
 8FU  CONST_13  CAC  CAD  C6   N1    180.00   0.0  0
 8FU  CONST_14  CAA  C5   C6   N1    180.00   0.0  0
 8FU  CONST_15  CAA  C5   C4   N3    180.00   0.0  0
 8FU  CONST_16  CAD  C6   N1   C2    180.00   0.0  0
 8FU  CONST_17  CAD  C6   C5   CAA     0.00   0.0  0
 8FU  CONST_18  CAD  CAC  CAB  CAA     0.00   0.0  0
 8FU  CONST_19  NAP  CAO  CAN  CAM     0.00   0.0  0
 8FU  CONST_20  CAO  NAP  NAQ  CAM     0.00   0.0  0
 8FU  CONST_21  NAP  NAQ  CAM  CAN     0.00   0.0  0
 8FU  CONST_22  NAQ  NAP  CAO  CAN     0.00   0.0  0
 8FU  CONST_23  NAQ  CAM  CAN  CAO     0.00   0.0  0
 8FU  CONST_24  CAS  C2   N3   C4    180.00   0.0  0
 8FU  CONST_25  CL   CAB  CAA  C5    180.00   0.0  0
 8FU  CONST_26  CAS  C2   N1   C6    180.00   0.0  0
 8FU  CONST_27  NAL  C4   C5   C6    180.00   0.0  0
 8FU  CONST_28  NAL  C4   N3   C2    180.00   0.0  0
 8FU  CONST_29  NAL  C4   C5   CAA     0.00   0.0  0
 8FU  CONST_30  CL   CAB  CAC  CAD   180.00   0.0  0
 8FU  CONST_31  CAR  CAO  CAN  CAM   180.00   0.0  0
 8FU  CONST_32  NAL  CAM  CAN  CAO   180.00   0.0  0
 8FU  CONST_33  NAQ  NAP  CAO  CAR   180.00   0.0  0
 8FU  CONST_34  NAP  NAQ  CAM  NAL   180.00   0.0  0
 8FU  CONST_35  CAU  NAT  CAS  C2      0.00   0.0  0
 8FU  CONST_36  CAY  NAT  CAS  C2    180.00   0.0  0
 8FU  CONST_37  H1   CAA  C5   C4      0.00   0.0  0
 8FU  CONST_38  H3   CAD  C6   C5    180.00   0.0  0
 8FU  CONST_39  H2   CAC  CAD  C6    180.00   0.0  0
 8FU  CONST_40  H19  NAP  NAQ  CAM   180.00   0.0  0
 8FU  CONST_41  H4   CAN  CAO  NAP   180.00   0.0  0
 8FU  CONST_42  OBA  CAS  NAT  CAU   180.00   0.0  0
 8FU  CONST_43  OBA  CAS  NAT  CAY     0.00   0.0  0
 8FU  Var_01    CAX  CAY  NAT  CAU   -55.40  30.0  1
 8FU  Var_02    CAY  CAX  NAW  CAV   -60.85  30.0  1
 8FU  Var_03    CAY  NAT  CAU  CAV    55.41  30.0  1
 8FU  Var_04    NAW  CAX  CAY  NAT    56.39  30.0  1
 8FU  Var_05    CAN  CAM  NAL  C4      0.68  30.0  2
 8FU  Var_06    CAM  NAL  C4   C5   -178.78  30.0  2
 8FU  Var_07    NAT  CAS  C2   N1    -70.92  30.0  2
 8FU  Var_08    H5   CAR  CAO  CAN    98.87  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
 8FU  chir_01  CAV  CAZ  NAW  CAU  negativ

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
 8FU  plan-1  CAM  0.020
 8FU  plan-1  CAN  0.020
 8FU  plan-1  CAO  0.020
 8FU  plan-1  CAR  0.020
 8FU  plan-1  NAL  0.020
 8FU  plan-1  NAP  0.020
 8FU  plan-1  NAQ  0.020
 8FU  plan-1  H4   0.020
 8FU  plan-1  H19  0.020
 8FU  plan-2  C4   0.020
 8FU  plan-2  C5   0.020
 8FU  plan-2  C6   0.020
 8FU  plan-2  N1   0.020
 8FU  plan-2  N3   0.020
 8FU  plan-2  C2   0.020
 8FU  plan-2  CAA  0.020
 8FU  plan-2  CAB  0.020
 8FU  plan-2  CAC  0.020
 8FU  plan-2  CAD  0.020
 8FU  plan-2  CAS  0.020
 8FU  plan-2  NAL  0.020
 8FU  plan-2  CL   0.020
 8FU  plan-2  H1   0.020
 8FU  plan-2  H2   0.020
 8FU  plan-2  H3   0.020
 8FU  plan-3  C2   0.020
 8FU  plan-3  CAS  0.020
 8FU  plan-3  CAU  0.020
 8FU  plan-3  CAY  0.020
 8FU  plan-3  NAT  0.020
 8FU  plan-3  OBA  0.020

