# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 21:34:22 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2c(NCc3occ(CC4CC4)c3)nc(nc2c1)c5ccccc5
#
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
 BW1  BW1  ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine  ligand  50  28  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BW1
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
 BW1  CAG  C  CH2   0  -0.497   7.9674  -1.0950   0.0341
 BW1  CAL  C  CH2   0  -0.486   7.0682  -1.0048   1.2326
 BW1  CAI  C  CH1   0  -0.224   6.4934  -1.3077  -0.1162
 BW1  CAH  C  CH2   0  -0.541   5.6507  -0.2757  -0.8289
 BW1  CAN  C  CR5   0   0.073   4.2218  -0.3042  -0.3940
 BW1  CAM  C  CR15  0  -0.428   3.7023  -0.0084   0.9093
 BW1  CAO  C  CR15  0  -0.068   3.1390  -0.6289  -1.1396
 BW1  OAP  O  O     0  -0.410   2.0073  -0.5595  -0.4017
 BW1  CAQ  C  CR5   0   0.379   2.3605  -0.1805   0.8441
 BW1  CAR  C  CH2   0  -0.409   1.2861  -0.0150   1.8598
 BW1  NAV  N  NH1   0  -0.670   0.3694   1.0603   1.5515
 BW1  C4   C  CR6   0   0.552  -0.8149   0.8911   0.9427
 BW1  N3   N  N     0  -0.510  -1.2012  -0.3384   0.6589
 BW1  C5   C  CR66  0  -0.058  -1.6520   2.0111   0.6321
 BW1  CAD  C  CR16  0  -0.298  -1.3416   3.3601   0.8852
 BW1  CAF  C  CR16  0  -0.324  -2.2149   4.3595   0.5597
 BW1  CAA  C  CR6   0   0.347  -3.4653   4.0630  -0.0439
 BW1  NAX  N  NH2   0  -0.860  -4.3393   5.0747  -0.3089
 BW1  CAB  C  CR16  0  -0.426  -3.7791   2.7377  -0.3061
 BW1  C6   C  CR66  0   0.275  -2.8909   1.7050   0.0251
 BW1  N1   N  N     0  -0.502  -3.2479   0.4230  -0.2518
 BW1  C2   C  CR6   0   0.367  -2.3952  -0.5126   0.0753
 BW1  CAW  C  CR6   0  -0.015  -2.7684  -1.9164  -0.2266
 BW1  CAS  C  CR16  0  -0.289  -1.8741  -2.9580   0.0214
 BW1  CAJ  C  CR16  0  -0.241  -2.2238  -4.2702  -0.2618
 BW1  CAK  C  CR16  0  -0.258  -3.4725  -4.5607  -0.7957
 BW1  CAT  C  CR16  0  -0.241  -4.3689  -3.5289  -1.0473
 BW1  CAU  C  CR16  0  -0.287  -4.0200  -2.2173  -0.7662
 BW1  H1   H  HCH2  0   0.241   8.3873  -0.1745  -0.3546
 BW1  H2   H  HCH2  0   0.248   8.6236  -1.9514  -0.0526
 BW1  H3   H  HCH2  0   0.247   7.1076  -1.7983   1.9675
 BW1  H4   H  HCH2  0   0.240   6.8842  -0.0227   1.6524
 BW1  H5   H  HCH1  0   0.253   6.1731  -2.3322  -0.2777
 BW1  H6   H  HCH2  0   0.240   6.0709   0.7183  -0.6459
 BW1  H7   H  HCH2  0   0.246   5.7057  -0.4369  -1.9090
 BW1  H8   H  HCR5  0   0.252   4.2574   0.3001   1.7814
 BW1  H9   H  HCR5  0   0.274   3.0271  -0.9195  -2.1726
 BW1  H10  H  HCH2  0   0.281   0.7124  -0.9342   1.9727
 BW1  H11  H  HCH2  0   0.284   1.7572   0.1971   2.8197
 BW1  H12  H  HNH1  0   0.409   0.7049   1.9937   1.7158
 BW1  H13  H  HCR6  0   0.252  -0.4023   3.6435   1.3433
 BW1  H14  H  HCR6  0   0.268  -1.9544   5.3904   0.7644
 BW1  H15  H  HNH2  0   0.390  -5.0956   4.8865  -0.9454
 BW1  H16  H  HNH2  0   0.390  -3.9683   6.0070  -0.3831
 BW1  H17  H  HCR6  0   0.254  -4.7219   2.4756  -0.7716
 BW1  H18  H  HCR6  0   0.261  -0.9007  -2.7320   0.4351
 BW1  H19  H  HCR6  0   0.255  -1.5194  -5.0681  -0.0648
 BW1  H20  H  HCR6  0   0.258  -3.7470  -5.5845  -1.0141
 BW1  H21  H  HCR6  0   0.256  -5.3433  -3.7485  -1.4643
 BW1  H22  H  HCR6  0   0.250  -4.7196  -1.4163  -0.9629

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
 BW1  NAX  CAA  single    1.363  0.020  1.363
 BW1  CAA  CAB  aromatic  1.387  0.020  1.387
 BW1  CAA  CAF  aromatic  1.420  0.020  1.420
 BW1  CAB  C6   aromatic  1.402  0.020  1.402
 BW1  CAF  CAD  aromatic  1.366  0.020  1.366
 BW1  C6   N1   aromatic  1.359  0.020  1.359
 BW1  C6   C5   aromatic  1.413  0.020  1.413
 BW1  N1   C2   aromatic  1.307  0.020  1.307
 BW1  CAS  CAJ  aromatic  1.387  0.020  1.387
 BW1  CAS  CAW  aromatic  1.395  0.020  1.395
 BW1  CAJ  CAK  aromatic  1.389  0.020  1.389
 BW1  CAD  C5   aromatic  1.407  0.020  1.407
 BW1  C5   C4   aromatic  1.432  0.020  1.432
 BW1  C2   CAW  single    1.484  0.020  1.484
 BW1  C2   N3   aromatic  1.340  0.020  1.340
 BW1  CAW  CAU  aromatic  1.396  0.020  1.396
 BW1  CAK  CAT  aromatic  1.390  0.020  1.390
 BW1  N3   C4   aromatic  1.320  0.020  1.320
 BW1  C4   NAV  single    1.342  0.020  1.342
 BW1  CAU  CAT  aromatic  1.386  0.020  1.386
 BW1  NAV  CAR  single    1.446  0.020  1.446
 BW1  CAR  CAQ  single    1.488  0.020  1.488
 BW1  OAP  CAQ  aromatic  1.349  0.020  1.349
 BW1  OAP  CAO  aromatic  1.353  0.020  1.353
 BW1  CAQ  CAM  aromatic  1.354  0.020  1.354
 BW1  CAO  CAN  aromatic  1.354  0.020  1.354
 BW1  CAM  CAN  aromatic  1.434  0.020  1.434
 BW1  CAN  CAH  single    1.494  0.020  1.494
 BW1  CAH  CAI  single    1.511  0.020  1.511
 BW1  CAI  CAG  single    1.497  0.020  1.497
 BW1  CAI  CAL  single    1.497  0.020  1.497
 BW1  CAG  CAL  single    1.501  0.020  1.501
 BW1  CAG  H1   single    0.970  0.020  1.090
 BW1  CAG  H2   single    0.970  0.020  1.090
 BW1  CAL  H3   single    0.970  0.020  1.090
 BW1  CAL  H4   single    0.970  0.020  1.090
 BW1  CAI  H5   single    0.970  0.020  1.090
 BW1  CAH  H6   single    0.970  0.020  1.090
 BW1  CAH  H7   single    0.970  0.020  1.090
 BW1  CAM  H8   single    0.930  0.020  1.080
 BW1  CAO  H9   single    0.930  0.020  1.080
 BW1  CAR  H10  single    0.970  0.020  1.090
 BW1  CAR  H11  single    0.970  0.020  1.090
 BW1  NAV  H12  single    0.860  0.020  1.020
 BW1  CAD  H13  single    0.930  0.020  1.080
 BW1  CAF  H14  single    0.930  0.020  1.080
 BW1  NAX  H15  single    0.890  0.020  1.040
 BW1  NAX  H16  single    0.890  0.020  1.040
 BW1  CAB  H17  single    0.930  0.020  1.080
 BW1  CAS  H18  single    0.930  0.020  1.080
 BW1  CAJ  H19  single    0.930  0.020  1.080
 BW1  CAK  H20  single    0.930  0.020  1.080
 BW1  CAT  H21  single    0.930  0.020  1.080
 BW1  CAU  H22  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
 BW1  H2   CAG  H1   114.10  3.000
 BW1  H2   CAG  CAI  118.46  3.000
 BW1  H1   CAG  CAI  117.79  3.000
 BW1  H2   CAG  CAL  118.34  3.000
 BW1  H1   CAG  CAL  117.87  3.000
 BW1  CAI  CAG  CAL   59.92  3.000
 BW1  H4   CAL  H3   114.06  3.000
 BW1  H4   CAL  CAI  117.85  3.000
 BW1  H3   CAL  CAI  118.51  3.000
 BW1  H4   CAL  CAG  117.74  3.000
 BW1  H3   CAL  CAG  118.44  3.000
 BW1  CAI  CAL  CAG   59.90  3.000
 BW1  H5   CAI  CAH  114.19  3.000
 BW1  H5   CAI  CAL  116.00  3.000
 BW1  CAH  CAI  CAL  120.06  3.000
 BW1  H5   CAI  CAG  116.08  3.000
 BW1  CAL  CAI  CAG   60.18  3.000
 BW1  CAH  CAI  CAG  119.97  3.000
 BW1  H7   CAH  H6   106.24  3.000
 BW1  H7   CAH  CAN  109.44  3.000
 BW1  H6   CAH  CAN  109.62  3.000
 BW1  H7   CAH  CAI  109.71  3.000
 BW1  H6   CAH  CAI  109.10  3.000
 BW1  CAN  CAH  CAI  112.53  3.000
 BW1  CAO  CAN  CAM  105.09  3.000
 BW1  CAM  CAN  CAH  127.39  3.000
 BW1  CAO  CAN  CAH  127.52  3.000
 BW1  H8   CAM  CAQ  125.81  3.000
 BW1  H8   CAM  CAN  127.40  3.000
 BW1  CAQ  CAM  CAN  106.79  3.000
 BW1  H9   CAO  OAP  116.70  3.000
 BW1  H9   CAO  CAN  132.43  3.000
 BW1  OAP  CAO  CAN  110.87  3.000
 BW1  CAQ  OAP  CAO  107.40  3.000
 BW1  CAR  CAQ  OAP  118.20  3.000
 BW1  OAP  CAQ  CAM  109.85  3.000
 BW1  CAR  CAQ  CAM  131.95  3.000
 BW1  H11  CAR  H10  107.49  3.000
 BW1  H11  CAR  NAV  108.48  3.000
 BW1  H10  CAR  NAV  108.39  3.000
 BW1  H11  CAR  CAQ  108.11  3.000
 BW1  H10  CAR  CAQ  110.93  3.000
 BW1  NAV  CAR  CAQ  113.26  3.000
 BW1  H12  NAV  C4   119.05  3.000
 BW1  H12  NAV  CAR  116.35  3.000
 BW1  C4   NAV  CAR  124.21  3.000
 BW1  C5   C4   N3   120.72  3.000
 BW1  N3   C4   NAV  118.24  3.000
 BW1  C5   C4   NAV  121.03  3.000
 BW1  C2   N3   C4   118.39  3.000
 BW1  C6   C5   CAD  118.57  3.000
 BW1  CAD  C5   C4   125.57  3.000
 BW1  C6   C5   C4   115.86  3.000
 BW1  H13  CAD  CAF  117.63  3.000
 BW1  H13  CAD  C5   121.22  3.000
 BW1  CAF  CAD  C5   121.15  3.000
 BW1  H14  CAF  CAA  119.40  3.000
 BW1  H14  CAF  CAD  119.84  3.000
 BW1  CAA  CAF  CAD  120.76  3.000
 BW1  CAB  CAA  NAX  121.83  3.000
 BW1  CAB  CAA  CAF  118.63  3.000
 BW1  NAX  CAA  CAF  119.50  3.000
 BW1  H16  NAX  H15  113.81  3.000
 BW1  H16  NAX  CAA  117.75  3.000
 BW1  H15  NAX  CAA  117.78  3.000
 BW1  H17  CAB  C6   118.33  3.000
 BW1  H17  CAB  CAA  120.61  3.000
 BW1  C6   CAB  CAA  121.06  3.000
 BW1  N1   C6   CAB  118.70  3.000
 BW1  N1   C6   C5   121.47  3.000
 BW1  CAB  C6   C5   119.83  3.000
 BW1  C2   N1   C6   116.91  3.000
 BW1  CAW  C2   N1   117.52  3.000
 BW1  CAW  C2   N3   115.83  3.000
 BW1  N1   C2   N3   126.65  3.000
 BW1  CAU  CAW  CAS  118.85  3.000
 BW1  CAU  CAW  C2   120.55  3.000
 BW1  CAS  CAW  C2   120.60  3.000
 BW1  H18  CAS  CAJ  120.17  3.000
 BW1  H18  CAS  CAW  119.28  3.000
 BW1  CAJ  CAS  CAW  120.55  3.000
 BW1  H19  CAJ  CAK  120.06  3.000
 BW1  H19  CAJ  CAS  119.74  3.000
 BW1  CAK  CAJ  CAS  120.20  3.000
 BW1  H20  CAK  CAT  120.14  3.000
 BW1  H20  CAK  CAJ  120.23  3.000
 BW1  CAT  CAK  CAJ  119.62  3.000
 BW1  H21  CAT  CAU  119.79  3.000
 BW1  H21  CAT  CAK  119.99  3.000
 BW1  CAU  CAT  CAK  120.22  3.000
 BW1  H22  CAU  CAT  120.07  3.000
 BW1  H22  CAU  CAW  119.38  3.000
 BW1  CAT  CAU  CAW  120.55  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
 BW1  CONST_01  CAQ  OAP  CAO  CAN     0.00   0.0  0
 BW1  CONST_02  OAP  CAQ  CAM  CAN     0.00   0.0  0
 BW1  CONST_03  CAO  OAP  CAQ  CAM     0.00   0.0  0
 BW1  CONST_04  OAP  CAO  CAN  CAM     0.00   0.0  0
 BW1  CONST_05  CAQ  CAM  CAN  CAO     0.00   0.0  0
 BW1  CONST_06  CAB  C6   C5   C4    180.00   0.0  0
 BW1  CONST_07  N1   C6   C5   C4      0.00   0.0  0
 BW1  CONST_08  CAF  CAD  C5   C4    180.00   0.0  0
 BW1  CONST_09  N1   C2   N3   C4      0.00   0.0  0
 BW1  CONST_10  CAW  C2   N3   C4    180.00   0.0  0
 BW1  CONST_11  C6   N1   C2   N3      0.00   0.0  0
 BW1  CONST_12  CAS  CAW  C2   N3      0.00   0.0  0
 BW1  CONST_13  CAU  CAW  C2   N3    180.00   0.0  0
 BW1  CONST_14  C6   C5   C4   N3      0.00   0.0  0
 BW1  CONST_15  CAD  C5   C4   N3    180.00   0.0  0
 BW1  CONST_16  CAA  CAB  C6   C5      0.00   0.0  0
 BW1  CONST_17  C2   N1   C6   C5      0.00   0.0  0
 BW1  CONST_18  CAA  CAF  CAD  C5      0.00   0.0  0
 BW1  CONST_19  C2   N3   C4   C5      0.00   0.0  0
 BW1  CONST_20  CAB  CAA  CAF  CAD     0.00   0.0  0
 BW1  CONST_21  CAB  C6   C5   CAD     0.00   0.0  0
 BW1  CONST_22  N1   C6   C5   CAD   180.00   0.0  0
 BW1  CONST_23  C6   CAB  CAA  CAF     0.00   0.0  0
 BW1  CONST_24  C6   C5   CAD  CAF     0.00   0.0  0
 BW1  CONST_25  N1   C6   CAB  CAA   180.00   0.0  0
 BW1  CONST_26  C2   N1   C6   CAB   180.00   0.0  0
 BW1  CONST_27  CAW  C2   N1   C6    180.00   0.0  0
 BW1  CONST_28  CAS  CAW  C2   N1    180.00   0.0  0
 BW1  CONST_29  CAU  CAW  C2   N1      0.00   0.0  0
 BW1  CONST_30  CAJ  CAS  CAW  C2    180.00   0.0  0
 BW1  CONST_31  CAT  CAU  CAW  C2    180.00   0.0  0
 BW1  CONST_32  CAK  CAJ  CAS  CAW     0.00   0.0  0
 BW1  CONST_33  CAK  CAT  CAU  CAW     0.00   0.0  0
 BW1  CONST_34  CAT  CAK  CAJ  CAS     0.00   0.0  0
 BW1  CONST_35  CAT  CAU  CAW  CAS     0.00   0.0  0
 BW1  CONST_36  CAU  CAW  CAS  CAJ     0.00   0.0  0
 BW1  CONST_37  CAU  CAT  CAK  CAJ     0.00   0.0  0
 BW1  CONST_38  OAP  CAO  CAN  CAH   180.00   0.0  0
 BW1  CONST_39  CAQ  CAM  CAN  CAH   180.00   0.0  0
 BW1  CONST_40  CAR  CAQ  CAM  CAN   180.00   0.0  0
 BW1  CONST_41  CAR  CAQ  OAP  CAO   180.00   0.0  0
 BW1  CONST_42  C6   C5   C4   NAV   180.00   0.0  0
 BW1  CONST_43  CAD  C5   C4   NAV     0.00   0.0  0
 BW1  CONST_44  C2   N3   C4   NAV   180.00   0.0  0
 BW1  CONST_45  NAX  CAA  CAF  CAD   180.00   0.0  0
 BW1  CONST_46  C6   CAB  CAA  NAX   180.00   0.0  0
 BW1  CONST_47  H9   CAO  CAN  CAM   180.00   0.0  0
 BW1  CONST_48  H8   CAM  CAN  CAO   180.00   0.0  0
 BW1  CONST_49  H13  CAD  C5   C4      0.00   0.0  0
 BW1  CONST_50  H17  CAB  C6   C5    180.00   0.0  0
 BW1  CONST_51  H14  CAF  CAD  C5    180.00   0.0  0
 BW1  CONST_52  H18  CAS  CAW  C2      0.00   0.0  0
 BW1  CONST_53  H22  CAU  CAW  C2      0.00   0.0  0
 BW1  CONST_54  H19  CAJ  CAS  CAW   180.00   0.0  0
 BW1  CONST_55  H21  CAT  CAU  CAW   180.00   0.0  0
 BW1  CONST_56  H20  CAK  CAJ  CAS   180.00   0.0  0
 BW1  CONST_57  C5   C4   NAV  CAR   180.00   0.0  0
 BW1  CONST_58  N3   C4   NAV  CAR     0.00   0.0  0
 BW1  CONST_59  H12  NAV  C4   N3    180.00   0.0  0
 BW1  Var_01    CAN  CAH  CAI  CAG  -154.79  30.0  2
 BW1  Var_02    CAH  CAI  CAL  CAG  -109.48  30.0  1
 BW1  Var_03    CAO  CAN  CAH  CAI  -114.91  30.0  2
 BW1  Var_04    NAV  CAR  CAQ  CAM   114.17  30.0  1
 BW1  Var_05    C4   NAV  CAR  CAQ    96.91  30.0  1

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
 BW1  chir_01  CAI  CAH  CAG  CAL  both

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
 BW1  plan-1  CAH  0.020
 BW1  plan-1  CAN  0.020
 BW1  plan-1  CAM  0.020
 BW1  plan-1  CAO  0.020
 BW1  plan-1  OAP  0.020
 BW1  plan-1  CAQ  0.020
 BW1  plan-1  CAR  0.020
 BW1  plan-1  H8   0.020
 BW1  plan-1  H9   0.020
 BW1  plan-2  C2   0.020
 BW1  plan-2  CAW  0.020
 BW1  plan-2  CAS  0.020
 BW1  plan-2  CAJ  0.020
 BW1  plan-2  CAK  0.020
 BW1  plan-2  CAT  0.020
 BW1  plan-2  CAU  0.020
 BW1  plan-2  H18  0.020
 BW1  plan-2  H19  0.020
 BW1  plan-2  H20  0.020
 BW1  plan-2  H21  0.020
 BW1  plan-2  H22  0.020
 BW1  plan-3  NAV  0.020
 BW1  plan-3  C4   0.020
 BW1  plan-3  N3   0.020
 BW1  plan-3  C5   0.020
 BW1  plan-3  CAD  0.020
 BW1  plan-3  CAF  0.020
 BW1  plan-3  CAA  0.020
 BW1  plan-3  NAX  0.020
 BW1  plan-3  CAB  0.020
 BW1  plan-3  C6   0.020
 BW1  plan-3  N1   0.020
 BW1  plan-3  C2   0.020
 BW1  plan-3  CAW  0.020
 BW1  plan-3  H13  0.020
 BW1  plan-3  H14  0.020
 BW1  plan-3  H17  0.020
 BW1  plan-4  CAR  0.020
 BW1  plan-4  NAV  0.020
 BW1  plan-4  C4   0.020
 BW1  plan-4  H12  0.020
 BW1  plan-5  CAA  0.020
 BW1  plan-5  NAX  0.020
 BW1  plan-5  H15  0.020
 BW1  plan-5  H16  0.020

