# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 00:35:26 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2cc(ccc2C(=O)N1C[C@H]3CC[C@H](O3)c4ccccc4)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
 4KG  4KG  2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one  ligand  53  30  .  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_4KG
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
 4KG  CAA  C  CR16  0  -0.327   5.5649   1.5951   1.7083
 4KG  CAB  C  CR16  0  -0.237   6.0838   2.8739   1.5423
 4KG  CAC  C  CR16  0  -0.266   6.0985   3.4579   0.2842
 4KG  CAD  C  CR16  0  -0.237   5.5964   2.7562  -0.8063
 4KG  CAE  C  CR16  0  -0.314   5.0864   1.4780  -0.6375
 4KG  CAF  C  CR6   0   0.140   5.0659   0.8838   0.6234
 4KG  CAG  C  CR15  0  -0.015   4.5184  -0.5008   0.8152
 4KG  OAH  O  O     0  -0.512   3.1662  -0.5454   0.3792
 4KG  CAI  C  CH2   0  -0.464   5.1957  -1.6025   0.0057
 4KG  CAJ  C  CH2   0  -0.512   4.1116  -2.6794  -0.0636
 4KG  CAK  C  CR15  0   0.067   2.8027  -1.9086   0.2060
 4KG  CAL  C  CH2   0  -0.390   1.8141  -2.0258  -0.9386
 4KG  NAM  N  NR6   0  -0.574   0.5480  -1.3313  -0.7012
 4KG  CAN  C  CR6   0   0.589  -0.4508  -2.0473  -0.0499
 4KG  OAO  O  O     0  -0.464  -0.2292  -3.1628   0.3886
 4KG  CAP  C  CR6   0   0.651   0.3331  -0.0418  -1.1424
 4KG  NAQ  N  NH2   0  -0.844   1.3764   0.5951  -1.7255
 4KG  NAR  N  N     0  -0.529  -0.8121   0.5620  -1.0797
 4KG  CAS  C  CR66  0   0.301  -1.8663  -0.0984  -0.5240
 4KG  CAT  C  CR16  0  -0.398  -3.1161   0.5369  -0.4671
 4KG  CAU  C  CR66  0  -0.129  -1.7363  -1.3782   0.0285
 4KG  CAV  C  CR16  0  -0.264  -2.8344  -2.0004   0.6304
 4KG  CAW  C  CR16  0  -0.326  -4.0506  -1.3630   0.6808
 4KG  CAX  C  CR6   0   0.103  -4.2046  -0.0776   0.1256
 4KG  CAY  C  CR6   0   0.086  -5.5126   0.6060   0.1828
 4KG  CAZ  C  CR16  0  -0.307  -6.3265   0.4927   1.3111
 4KG  CBA  C  CR16  0  -0.240  -7.5510   1.1418   1.3696
 4KG  CBB  C  CR16  0  -0.263  -7.9860   1.9113   0.2985
 4KG  CBC  C  CR16  0  -0.240  -7.1866   2.0278  -0.8312
 4KG  CBD  C  CR16  0  -0.306  -5.9605   1.3819  -0.8879
 4KG  H1   H  HCR6  0   0.254   5.5458   1.1469   2.6949
 4KG  H2   H  HCR6  0   0.258   6.4696   3.4129   2.3978
 4KG  H3   H  HCR6  0   0.258   6.4993   4.4542   0.1499
 4KG  H4   H  HCR6  0   0.258   5.6074   3.2050  -1.7911
 4KG  H5   H  HCR6  0   0.246   4.7137   0.9401  -1.5017
 4KG  H6   H  HCR5  0   0.236   4.5682  -0.7571   1.8834
 4KG  H7   H  HCH2  0   0.244   5.4485  -1.2382  -0.9920
 4KG  H8   H  HCH2  0   0.259   6.1156  -1.9460   0.4769
 4KG  H9   H  HCH2  0   0.256   4.0979  -3.1795  -1.0334
 4KG  H10  H  HCH2  0   0.257   4.2595  -3.4482   0.6937
 4KG  H11  H  HCR5  0   0.243   2.3335  -2.2757   1.1259
 4KG  H12  H  HCH2  0   0.283   2.2514  -1.6559  -1.8668
 4KG  H13  H  HCH2  0   0.294   1.5901  -3.0787  -1.0979
 4KG  H14  H  HNH2  0   0.405   2.2929   0.4474  -1.3298
 4KG  H15  H  HNH2  0   0.401   1.1822   1.5584  -1.9498
 4KG  H16  H  HCR6  0   0.256  -3.1995   1.5367  -0.8747
 4KG  H17  H  HCR6  0   0.261  -2.7240  -2.9918   1.0496
 4KG  H18  H  HCR6  0   0.258  -4.8978  -1.8627   1.1314
 4KG  H19  H  HCR6  0   0.257  -5.9942  -0.0897   2.1617
 4KG  H20  H  HCR6  0   0.260  -8.1645   1.0517   2.2566
 4KG  H21  H  HCR6  0   0.259  -8.9416   2.4172   0.3442
 4KG  H22  H  HCR6  0   0.259  -7.5203   2.6189  -1.6741
 4KG  H23  H  HCR6  0   0.257  -5.3549   1.4651  -1.7819

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
 4KG  OAO  CAN  double    1.219  0.020  1.219
 4KG  CAJ  CAI  single    1.530  0.020  1.530
 4KG  CAJ  CAK  single    1.543  0.020  1.543
 4KG  CAL  CAK  single    1.517  0.020  1.517
 4KG  CAL  NAM  single    1.463  0.020  1.463
 4KG  CAI  CAG  single    1.526  0.020  1.526
 4KG  CAN  NAM  single    1.391  0.020  1.391
 4KG  CAN  CAU  single    1.451  0.020  1.451
 4KG  CAK  OAH  single    1.421  0.020  1.421
 4KG  CAV  CAU  aromatic  1.398  0.020  1.398
 4KG  CAV  CAW  aromatic  1.374  0.020  1.374
 4KG  NAM  CAP  single    1.380  0.020  1.380
 4KG  CAU  CAS  aromatic  1.400  0.020  1.400
 4KG  CAW  CAX  aromatic  1.409  0.020  1.409
 4KG  OAH  CAG  single    1.421  0.020  1.421
 4KG  CAG  CAF  single    1.501  0.020  1.501
 4KG  CAP  NAQ  single    1.354  0.020  1.354
 4KG  CAP  NAR  double    1.296  0.020  1.296
 4KG  CAS  NAR  single    1.362  0.020  1.362
 4KG  CAS  CAT  aromatic  1.403  0.020  1.403
 4KG  CAA  CAF  aromatic  1.390  0.020  1.390
 4KG  CAA  CAB  aromatic  1.390  0.020  1.390
 4KG  CAF  CAE  aromatic  1.394  0.020  1.394
 4KG  CAX  CAT  aromatic  1.383  0.020  1.383
 4KG  CAX  CAY  single    1.477  0.020  1.477
 4KG  CBD  CAY  aromatic  1.396  0.020  1.396
 4KG  CBD  CBC  aromatic  1.387  0.020  1.387
 4KG  CAY  CAZ  aromatic  1.396  0.020  1.396
 4KG  CAB  CAC  aromatic  1.387  0.020  1.387
 4KG  CAE  CAD  aromatic  1.386  0.020  1.386
 4KG  CBC  CBB  aromatic  1.389  0.020  1.389
 4KG  CAZ  CBA  aromatic  1.387  0.020  1.387
 4KG  CAC  CAD  aromatic  1.391  0.020  1.391
 4KG  CBB  CBA  aromatic  1.389  0.020  1.389
 4KG  CAA  H1   single    0.930  0.020  1.080
 4KG  CAB  H2   single    0.930  0.020  1.080
 4KG  CAC  H3   single    0.930  0.020  1.080
 4KG  CAD  H4   single    0.930  0.020  1.080
 4KG  CAE  H5   single    0.930  0.020  1.080
 4KG  CAG  H6   single    0.970  0.020  1.090
 4KG  CAI  H7   single    0.970  0.020  1.090
 4KG  CAI  H8   single    0.970  0.020  1.090
 4KG  CAJ  H9   single    0.970  0.020  1.090
 4KG  CAJ  H10  single    0.970  0.020  1.090
 4KG  CAK  H11  single    0.970  0.020  1.090
 4KG  CAL  H12  single    0.970  0.020  1.090
 4KG  CAL  H13  single    0.970  0.020  1.090
 4KG  NAQ  H14  single    0.890  0.020  1.040
 4KG  NAQ  H15  single    0.890  0.020  1.040
 4KG  CAT  H16  single    0.930  0.020  1.080
 4KG  CAV  H17  single    0.930  0.020  1.080
 4KG  CAW  H18  single    0.930  0.020  1.080
 4KG  CAZ  H19  single    0.930  0.020  1.080
 4KG  CBA  H20  single    0.930  0.020  1.080
 4KG  CBB  H21  single    0.930  0.020  1.080
 4KG  CBC  H22  single    0.930  0.020  1.080
 4KG  CBD  H23  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
 4KG  H1   CAA  CAF  119.51  3.000
 4KG  H1   CAA  CAB  119.72  3.000
 4KG  CAF  CAA  CAB  120.77  3.000
 4KG  H2   CAB  CAC  120.23  3.000
 4KG  H2   CAB  CAA  119.79  3.000
 4KG  CAC  CAB  CAA  119.98  3.000
 4KG  H3   CAC  CAD  120.06  3.000
 4KG  H3   CAC  CAB  120.27  3.000
 4KG  CAD  CAC  CAB  119.67  3.000
 4KG  H4   CAD  CAE  119.79  3.000
 4KG  H4   CAD  CAC  120.05  3.000
 4KG  CAE  CAD  CAC  120.17  3.000
 4KG  H5   CAE  CAF  120.30  3.000
 4KG  H5   CAE  CAD  119.14  3.000
 4KG  CAF  CAE  CAD  120.56  3.000
 4KG  CAG  CAF  CAE  120.94  3.000
 4KG  CAE  CAF  CAA  118.85  3.000
 4KG  CAG  CAF  CAA  120.21  3.000
 4KG  H6   CAG  CAI  109.09  3.000
 4KG  H6   CAG  OAH  109.50  3.000
 4KG  CAI  CAG  OAH  103.71  3.000
 4KG  H6   CAG  CAF  108.82  3.000
 4KG  OAH  CAG  CAF  109.67  3.000
 4KG  CAI  CAG  CAF  115.86  3.000
 4KG  CAK  OAH  CAG  108.10  3.000
 4KG  H8   CAI  H7   107.76  3.000
 4KG  H8   CAI  CAJ  113.34  3.000
 4KG  H7   CAI  CAJ  110.95  3.000
 4KG  H8   CAI  CAG  111.91  3.000
 4KG  H7   CAI  CAG  110.29  3.000
 4KG  CAJ  CAI  CAG  102.57  3.000
 4KG  H10  CAJ  H9   107.22  3.000
 4KG  H10  CAJ  CAK  110.26  3.000
 4KG  H9   CAJ  CAK  111.94  3.000
 4KG  H10  CAJ  CAI  111.67  3.000
 4KG  H9   CAJ  CAI  111.83  3.000
 4KG  CAK  CAJ  CAI  103.98  3.000
 4KG  H11  CAK  CAL  109.18  3.000
 4KG  H11  CAK  CAJ  110.03  3.000
 4KG  CAL  CAK  CAJ  112.49  3.000
 4KG  H11  CAK  OAH  109.17  3.000
 4KG  CAL  CAK  OAH  109.43  3.000
 4KG  CAJ  CAK  OAH  106.47  3.000
 4KG  H13  CAL  H12  106.63  3.000
 4KG  H13  CAL  NAM  107.74  3.000
 4KG  H12  CAL  NAM  108.90  3.000
 4KG  H13  CAL  CAK  108.63  3.000
 4KG  H12  CAL  CAK  110.77  3.000
 4KG  NAM  CAL  CAK  113.88  3.000
 4KG  CAP  NAM  CAN  121.26  3.000
 4KG  CAP  NAM  CAL  121.77  3.000
 4KG  CAN  NAM  CAL  116.93  3.000
 4KG  CAU  CAN  OAO  124.29  3.000
 4KG  CAU  CAN  NAM  115.09  3.000
 4KG  OAO  CAN  NAM  120.60  3.000
 4KG  NAR  CAP  NAQ  118.84  3.000
 4KG  NAR  CAP  NAM  123.89  3.000
 4KG  NAQ  CAP  NAM  117.20  3.000
 4KG  H15  NAQ  H14  113.71  3.000
 4KG  H15  NAQ  CAP  113.38  3.000
 4KG  H14  NAQ  CAP  117.52  3.000
 4KG  CAS  NAR  CAP  118.52  3.000
 4KG  CAU  CAS  CAT  118.72  3.000
 4KG  CAT  CAS  NAR  119.10  3.000
 4KG  CAU  CAS  NAR  122.16  3.000
 4KG  H16  CAT  CAX  120.72  3.000
 4KG  H16  CAT  CAS  118.12  3.000
 4KG  CAX  CAT  CAS  121.14  3.000
 4KG  CAV  CAU  CAS  120.25  3.000
 4KG  CAS  CAU  CAN  118.84  3.000
 4KG  CAV  CAU  CAN  120.91  3.000
 4KG  H17  CAV  CAW  120.08  3.000
 4KG  H17  CAV  CAU  119.62  3.000
 4KG  CAW  CAV  CAU  120.30  3.000
 4KG  H18  CAW  CAX  120.00  3.000
 4KG  H18  CAW  CAV  119.61  3.000
 4KG  CAX  CAW  CAV  120.37  3.000
 4KG  CAY  CAX  CAW  120.26  3.000
 4KG  CAY  CAX  CAT  120.52  3.000
 4KG  CAW  CAX  CAT  119.23  3.000
 4KG  CBD  CAY  CAZ  118.55  3.000
 4KG  CAZ  CAY  CAX  120.67  3.000
 4KG  CBD  CAY  CAX  120.78  3.000
 4KG  H19  CAZ  CBA  119.30  3.000
 4KG  H19  CAZ  CAY  119.97  3.000
 4KG  CBA  CAZ  CAY  120.71  3.000
 4KG  H20  CBA  CBB  120.05  3.000
 4KG  H20  CBA  CAZ  119.73  3.000
 4KG  CBB  CBA  CAZ  120.22  3.000
 4KG  H21  CBB  CBC  120.22  3.000
 4KG  H21  CBB  CBA  120.20  3.000
 4KG  CBC  CBB  CBA  119.58  3.000
 4KG  H22  CBC  CBD  119.68  3.000
 4KG  H22  CBC  CBB  120.13  3.000
 4KG  CBD  CBC  CBB  120.20  3.000
 4KG  H23  CBD  CBC  119.49  3.000
 4KG  H23  CBD  CAY  119.76  3.000
 4KG  CBC  CBD  CAY  120.74  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
 4KG  CONST_01  CAD  CAE  CAF  CAA    0.00   0.0  0
 4KG  CONST_02  CAD  CAC  CAB  CAA    0.00   0.0  0
 4KG  CONST_03  CAE  CAF  CAA  CAB    0.00   0.0  0
 4KG  CONST_04  CAE  CAD  CAC  CAB    0.00   0.0  0
 4KG  CONST_05  CAF  CAA  CAB  CAC    0.00   0.0  0
 4KG  CONST_06  CAF  CAE  CAD  CAC    0.00   0.0  0
 4KG  CONST_07  CAW  CAV  CAU  CAS    0.00   0.0  0
 4KG  CONST_08  CAW  CAX  CAT  CAS    0.00   0.0  0
 4KG  CONST_09  CAY  CAX  CAT  CAS  180.00   0.0  0
 4KG  CONST_10  CAV  CAU  CAS  CAT    0.00   0.0  0
 4KG  CONST_11  CAV  CAW  CAX  CAT    0.00   0.0  0
 4KG  CONST_14  CAX  CAW  CAV  CAU    0.00   0.0  0
 4KG  CONST_15  CAX  CAT  CAS  CAU    0.00   0.0  0
 4KG  CONST_16  CAY  CAX  CAW  CAV  180.00   0.0  0
 4KG  CONST_19  CBC  CBD  CAY  CAX  180.00   0.0  0
 4KG  CONST_20  CBA  CAZ  CAY  CAX  180.00   0.0  0
 4KG  CONST_21  CBB  CBC  CBD  CAY    0.00   0.0  0
 4KG  CONST_22  CBB  CBA  CAZ  CAY    0.00   0.0  0
 4KG  CONST_23  CBC  CBD  CAY  CAZ    0.00   0.0  0
 4KG  CONST_24  CBC  CBB  CBA  CAZ    0.00   0.0  0
 4KG  CONST_25  CBD  CAY  CAZ  CBA    0.00   0.0  0
 4KG  CONST_26  CBD  CBC  CBB  CBA    0.00   0.0  0
 4KG  CONST_27  CAG  CAF  CAA  CAB  180.00   0.0  0
 4KG  CONST_28  CAG  CAF  CAE  CAD  180.00   0.0  0
 4KG  CONST_29  CAS  NAR  CAP  NAM    0.00   0.0  0
 4KG  CONST_30  NAR  CAP  NAM  CAN    0.00   0.0  0
 4KG  CONST_31  CAU  CAN  NAM  CAP    0.00   0.0  0
 4KG  CONST_32  CAU  CAN  NAM  CAL  180.00   0.0  0
 4KG  CONST_33  NAR  CAP  NAM  CAL  180.00   0.0  0
 4KG  CONST_34  NAQ  CAP  NAM  CAN  180.00   0.0  0
 4KG  CONST_35  CAP  NAM  CAN  OAO  180.00   0.0  0
 4KG  CONST_36  CAS  NAR  CAP  NAQ  180.00   0.0  0
 4KG  CONST_37  H5   CAE  CAF  CAA  180.00   0.0  0
 4KG  CONST_38  H3   CAC  CAB  CAA  180.00   0.0  0
 4KG  CONST_39  H4   CAD  CAC  CAB  180.00   0.0  0
 4KG  CONST_40  H1   CAA  CAB  CAC  180.00   0.0  0
 4KG  CONST_41  H2   CAB  CAC  CAD  180.00   0.0  0
 4KG  CONST_42  H17  CAV  CAU  CAN    0.00   0.0  0
 4KG  CONST_43  H16  CAT  CAS  NAR    0.00   0.0  0
 4KG  CONST_44  H18  CAW  CAX  CAT  180.00   0.0  0
 4KG  CONST_45  H23  CBD  CAY  CAX    0.00   0.0  0
 4KG  CONST_46  H19  CAZ  CAY  CAX    0.00   0.0  0
 4KG  CONST_47  H22  CBC  CBD  CAY  180.00   0.0  0
 4KG  CONST_48  H20  CBA  CAZ  CAY  180.00   0.0  0
 4KG  CONST_49  H21  CBB  CBA  CAZ  180.00   0.0  0
 4KG  CONST_50  OAO  CAN  NAM  CAL    0.00   0.0  0
 4KG  CONST_51  NAQ  CAP  NAM  CAL    0.00   0.0  0
 4KG  CONST_53  H15  NAQ  CAP  NAM  180.00   0.0  0
 4KG  Var_01    CAK  CAJ  CAI  CAG   21.24  30.0  1
 4KG  Var_02    CAN  NAM  CAL  CAK  -87.97  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
 4KG  chir_01  CAG  CAI  OAH  CAF  positiv
 4KG  chir_02  CAK  OAH  CAJ  CAL  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
 4KG  plan-1  CAA  0.020
 4KG  plan-1  CAB  0.020
 4KG  plan-1  CAC  0.020
 4KG  plan-1  CAD  0.020
 4KG  plan-1  CAE  0.020
 4KG  plan-1  CAF  0.020
 4KG  plan-1  CAG  0.020
 4KG  plan-1  H1   0.020
 4KG  plan-1  H2   0.020
 4KG  plan-1  H3   0.020
 4KG  plan-1  H4   0.020
 4KG  plan-1  H5   0.020
 4KG  plan-2  CAX  0.020
 4KG  plan-2  CAY  0.020
 4KG  plan-2  CAZ  0.020
 4KG  plan-2  CBA  0.020
 4KG  plan-2  CBB  0.020
 4KG  plan-2  CBC  0.020
 4KG  plan-2  CBD  0.020
 4KG  plan-2  H19  0.020
 4KG  plan-2  H20  0.020
 4KG  plan-2  H21  0.020
 4KG  plan-2  H22  0.020
 4KG  plan-2  H23  0.020
 4KG  plan-3  CAL  0.020
 4KG  plan-3  NAM  0.020
 4KG  plan-3  CAN  0.020
 4KG  plan-3  OAO  0.020
 4KG  plan-3  CAP  0.020
 4KG  plan-3  NAQ  0.020
 4KG  plan-3  NAR  0.020
 4KG  plan-3  CAS  0.020
 4KG  plan-3  CAT  0.020
 4KG  plan-3  CAU  0.020
 4KG  plan-3  CAV  0.020
 4KG  plan-3  CAW  0.020
 4KG  plan-3  CAX  0.020
 4KG  plan-3  CAY  0.020
 4KG  plan-3  H14  0.020
 4KG  plan-3  H15  0.020
 4KG  plan-3  H16  0.020
 4KG  plan-3  H17  0.020
 4KG  plan-3  H18  0.020

