# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:59:43 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: (phenylmethyl) N-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)OCc4ccccc4
#
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
 RJN  RJN  '(phenylmethyl) N-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl]carbamate'  ligand  48  29  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RJN
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
 RJN  CAY   C  CR16  0  -0.290  -7.5401  -0.3856   0.0322
 RJN  CAZ   C  CR16  0  -0.243  -8.4073  -1.2914   0.6275
 RJN  CBA   C  CR16  0  -0.261  -8.0979  -2.6456   0.6383
 RJN  CBB   C  CR16  0  -0.242  -6.9196  -3.0893   0.0520
 RJN  CBC   C  CR16  0  -0.290  -6.0546  -2.1801  -0.5416
 RJN  CAX   C  CR6   0   0.077  -6.3578  -0.8220  -0.5586
 RJN  CAW   C  CH2   0  -0.240  -5.4115   0.1603  -1.1784
 RJN  OAV   O  O2    0  -0.480  -4.5192   0.5908  -0.1428
 RJN  CAB   C  C     0   0.770  -3.6035   1.5073  -0.4741
 RJN  OAA   O  O     0  -0.524  -3.4819   1.9726  -1.5898
 RJN  NAC   N  NH1   0  -0.649  -2.8538   1.8360   0.5939
 RJN  CAD   C  CH2   0  -0.387  -1.7676   2.7837   0.5393
 RJN  CAE   C  CR6   0   0.127  -0.4102   2.1287   0.4705
 RJN  CAJ   C  CR16  0  -0.276  -0.0818   1.2763  -0.5838
 RJN  CAI   C  CR16  0  -0.256   1.1617   0.6785  -0.6493
 RJN  CAF   C  CR16  0  -0.292   0.5412   2.3675   1.4531
 RJN  CAG   C  CR16  0  -0.282   1.7911   1.7677   1.3960
 RJN  CAH   C  CR6   0   0.006   2.1129   0.9114   0.3466
 RJN  CAK   C  CR6   0   0.489   3.4333   0.2650   0.2416
 RJN  NAL   N  N     0  -0.471   3.8707  -0.1081  -0.9092
 RJN  CAM   C  CR66  0   0.265   5.1041  -0.7071  -0.9716
 RJN  CAR   C  CR16  0  -0.322   5.5855  -1.1273  -2.2198
 RJN  CAQ   C  CR16  0  -0.237   6.8206  -1.7293  -2.3181
 RJN  CAP   C  CR16  0  -0.260   7.6120  -1.9305  -1.1811
 RJN  CAO   C  CR16  0  -0.276   7.1550  -1.5217   0.0526
 RJN  CAN   C  CR66  0  -0.106   5.9041  -0.9089   0.1647
 RJN  CAS   C  CR6   0   0.538   5.3959  -0.4839   1.4620
 RJN  OAT   O  O     0  -0.450   5.9727  -0.6099   2.5266
 RJN  NAU   N  NR16  0  -0.727   4.1443   0.0889   1.3943
 RJN  HAY   H  HCR6  0   0.255  -7.7894   0.6690   0.0227
 RJN  HAZ   H  HCR6  0   0.259  -9.3258  -0.9406   1.0794
 RJN  HBA   H  HCR6  0   0.259  -8.7758  -3.3530   1.0983
 RJN  HBB   H  HCR6  0   0.259  -6.6746  -4.1435   0.0544
 RJN  HBC   H  HCR6  0   0.256  -5.1377  -2.5319  -0.9996
 RJN  HAW1  H  HCH2  0   0.248  -4.8476  -0.3020  -1.9915
 RJN  HAW2  H  HCH2  0   0.248  -5.9539   1.0157  -1.5859
 RJN  HAC   H  HNH1  0   0.404  -3.0046   1.3471   1.4621
 RJN  HAD1  H  HCH2  0   0.274  -1.9119   3.4307  -0.3257
 RJN  HAD2  H  HCH2  0   0.276  -1.8218   3.4234   1.4209
 RJN  HAJ   H  HCR6  0   0.260  -0.8028   1.0857  -1.3687
 RJN  HAF   H  HCR6  0   0.265   0.3147   3.0346   2.2758
 RJN  HAI   H  HCR6  0   0.262   1.4024   0.0219  -1.4742
 RJN  HAG   H  HCR6  0   0.263   2.5108   2.0066   2.1687
 RJN  HAU   H  HNR6  0   0.431   3.7255   0.3407   2.2802
 RJN  HAR   H  HCR6  0   0.266   4.9715  -0.9691  -3.0969
 RJN  HAQ   H  HCR6  0   0.270   7.1840  -2.0486  -3.2860
 RJN  HAP   H  HCR6  0   0.267   8.5789  -2.4066  -1.2730
 RJN  HAO   H  HCR6  0   0.269   7.7571  -1.6720   0.9388

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
 RJN  CAY  CAZ   aromatic  1.388  0.020  1.388
 RJN  CAY  CAX   aromatic  1.392  0.020  1.392
 RJN  CAZ  CBA   aromatic  1.389  0.020  1.389
 RJN  CBA  CBB   aromatic  1.389  0.020  1.389
 RJN  CBB  CBC   aromatic  1.388  0.020  1.388
 RJN  CBC  CAX   aromatic  1.392  0.020  1.392
 RJN  CAX  CAW   single    1.498  0.020  1.498
 RJN  CAW  OAV   single    1.433  0.020  1.433
 RJN  OAV  CAB   single    1.337  0.020  1.337
 RJN  CAB  OAA   double    1.215  0.020  1.215
 RJN  CAB  NAC   single    1.346  0.020  1.346
 RJN  NAC  CAD   single    1.442  0.020  1.442
 RJN  CAD  CAE   single    1.509  0.020  1.509
 RJN  CAE  CAJ   aromatic  1.395  0.020  1.395
 RJN  CAE  CAF   aromatic  1.388  0.020  1.388
 RJN  CAJ  CAI   aromatic  1.381  0.020  1.381
 RJN  CAI  CAH   aromatic  1.397  0.020  1.397
 RJN  CAF  CAG   aromatic  1.388  0.020  1.388
 RJN  CAG  CAH   aromatic  1.392  0.020  1.392
 RJN  CAH  CAK   single    1.474  0.020  1.474
 RJN  CAK  NAL   double    1.286  0.020  1.286
 RJN  CAK  NAU   single    1.366  0.020  1.366
 RJN  NAL  CAM   single    1.373  0.020  1.373
 RJN  CAM  CAR   aromatic  1.402  0.020  1.402
 RJN  CAM  CAN   aromatic  1.404  0.020  1.404
 RJN  CAR  CAQ   aromatic  1.378  0.020  1.378
 RJN  CAQ  CAP   aromatic  1.400  0.020  1.400
 RJN  CAP  CAO   aromatic  1.378  0.020  1.378
 RJN  CAO  CAN   aromatic  1.397  0.020  1.397
 RJN  CAN  CAS   single    1.457  0.020  1.457
 RJN  CAS  OAT   double    1.217  0.020  1.217
 RJN  CAS  NAU   single    1.378  0.020  1.378
 RJN  CAY  HAY   single    0.930  0.020  1.080
 RJN  CAZ  HAZ   single    0.930  0.020  1.080
 RJN  CBA  HBA   single    0.930  0.020  1.080
 RJN  CBB  HBB   single    0.930  0.020  1.080
 RJN  CBC  HBC   single    0.930  0.020  1.080
 RJN  CAW  HAW1  single    0.970  0.020  1.090
 RJN  CAW  HAW2  single    0.970  0.020  1.090
 RJN  NAC  HAC   single    0.860  0.020  1.020
 RJN  CAD  HAD1  single    0.970  0.020  1.090
 RJN  CAD  HAD2  single    0.970  0.020  1.090
 RJN  CAJ  HAJ   single    0.930  0.020  1.080
 RJN  CAF  HAF   single    0.930  0.020  1.080
 RJN  CAI  HAI   single    0.930  0.020  1.080
 RJN  CAG  HAG   single    0.930  0.020  1.080
 RJN  NAU  HAU   single    0.860  0.020  1.020
 RJN  CAR  HAR   single    0.930  0.020  1.080
 RJN  CAQ  HAQ   single    0.930  0.020  1.080
 RJN  CAP  HAP   single    0.930  0.020  1.080
 RJN  CAO  HAO   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
 RJN  HAY   CAY  CAX   119.79  3.000
 RJN  HAY   CAY  CAZ   119.67  3.000
 RJN  CAX   CAY  CAZ   120.54  3.000
 RJN  HAZ   CAZ  CBA   120.12  3.000
 RJN  HAZ   CAZ  CAY   119.86  3.000
 RJN  CBA   CAZ  CAY   120.02  3.000
 RJN  HBA   CBA  CBB   120.12  3.000
 RJN  HBA   CBA  CAZ   120.07  3.000
 RJN  CBB   CBA  CAZ   119.81  3.000
 RJN  HBB   CBB  CBC   119.85  3.000
 RJN  HBB   CBB  CBA   120.16  3.000
 RJN  CBC   CBB  CBA   119.99  3.000
 RJN  HBC   CBC  CAX   119.74  3.000
 RJN  HBC   CBC  CBB   119.69  3.000
 RJN  CAX   CBC  CBB   120.57  3.000
 RJN  CAW   CAX  CBC   120.48  3.000
 RJN  CAW   CAX  CAY   120.44  3.000
 RJN  CBC   CAX  CAY   119.07  3.000
 RJN  HAW2  CAW  HAW1  108.08  3.000
 RJN  HAW2  CAW  OAV   110.10  3.000
 RJN  HAW1  CAW  OAV   110.10  3.000
 RJN  HAW2  CAW  CAX   110.75  3.000
 RJN  HAW1  CAW  CAX   110.89  3.000
 RJN  OAV   CAW  CAX   106.93  3.000
 RJN  CAB   OAV  CAW   116.95  3.000
 RJN  NAC   CAB  OAA   125.42  3.000
 RJN  NAC   CAB  OAV   110.62  3.000
 RJN  OAA   CAB  OAV   123.95  3.000
 RJN  HAC   NAC  CAD   117.65  3.000
 RJN  HAC   NAC  CAB   118.81  3.000
 RJN  CAD   NAC  CAB   123.36  3.000
 RJN  HAD2  CAD  HAD1  106.67  3.000
 RJN  HAD2  CAD  CAE   109.65  3.000
 RJN  HAD1  CAD  CAE   109.92  3.000
 RJN  HAD2  CAD  NAC   108.50  3.000
 RJN  HAD1  CAD  NAC   108.69  3.000
 RJN  CAE   CAD  NAC   113.20  3.000
 RJN  CAF   CAE  CAJ   118.59  3.000
 RJN  CAF   CAE  CAD   120.64  3.000
 RJN  CAJ   CAE  CAD   120.77  3.000
 RJN  HAJ   CAJ  CAI   119.27  3.000
 RJN  HAJ   CAJ  CAE   119.91  3.000
 RJN  CAI   CAJ  CAE   120.82  3.000
 RJN  HAI   CAI  CAH   119.58  3.000
 RJN  HAI   CAI  CAJ   119.95  3.000
 RJN  CAH   CAI  CAJ   120.47  3.000
 RJN  HAF   CAF  CAG   119.07  3.000
 RJN  HAF   CAF  CAE   120.01  3.000
 RJN  CAG   CAF  CAE   120.92  3.000
 RJN  HAG   CAG  CAH   121.33  3.000
 RJN  HAG   CAG  CAF   118.30  3.000
 RJN  CAH   CAG  CAF   120.35  3.000
 RJN  CAK   CAH  CAG   122.05  3.000
 RJN  CAK   CAH  CAI   119.09  3.000
 RJN  CAG   CAH  CAI   118.86  3.000
 RJN  NAU   CAK  NAL   122.73  3.000
 RJN  NAU   CAK  CAH   117.57  3.000
 RJN  NAL   CAK  CAH   119.70  3.000
 RJN  CAM   NAL  CAK   118.21  3.000
 RJN  CAN   CAM  CAR   118.79  3.000
 RJN  CAN   CAM  NAL   122.54  3.000
 RJN  CAR   CAM  NAL   118.67  3.000
 RJN  HAR   CAR  CAQ   120.98  3.000
 RJN  HAR   CAR  CAM   118.87  3.000
 RJN  CAQ   CAR  CAM   120.15  3.000
 RJN  HAQ   CAQ  CAP   119.62  3.000
 RJN  HAQ   CAQ  CAR   119.60  3.000
 RJN  CAP   CAQ  CAR   120.78  3.000
 RJN  HAP   CAP  CAO   120.21  3.000
 RJN  HAP   CAP  CAQ   119.98  3.000
 RJN  CAO   CAP  CAQ   119.81  3.000
 RJN  HAO   CAO  CAN   119.56  3.000
 RJN  HAO   CAO  CAP   120.51  3.000
 RJN  CAN   CAO  CAP   119.93  3.000
 RJN  CAS   CAN  CAO   120.77  3.000
 RJN  CAS   CAN  CAM   118.68  3.000
 RJN  CAO   CAN  CAM   120.54  3.000
 RJN  NAU   CAS  OAT   121.08  3.000
 RJN  NAU   CAS  CAN   113.23  3.000
 RJN  OAT   CAS  CAN   125.69  3.000
 RJN  HAU   NAU  CAS   115.87  3.000
 RJN  HAU   NAU  CAK   119.44  3.000
 RJN  CAS   NAU  CAK   124.60  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
 RJN  CONST_01  CBB  CBA  CAZ  CAY     0.00   0.0  0
 RJN  CONST_02  CBB  CBC  CAX  CAY     0.00   0.0  0
 RJN  CONST_03  CBC  CAX  CAY  CAZ     0.00   0.0  0
 RJN  CONST_04  CBC  CBB  CBA  CAZ     0.00   0.0  0
 RJN  CONST_05  CAX  CAY  CAZ  CBA     0.00   0.0  0
 RJN  CONST_06  CAX  CBC  CBB  CBA     0.00   0.0  0
 RJN  CONST_07  CAH  CAI  CAJ  CAE     0.00   0.0  0
 RJN  CONST_08  CAH  CAG  CAF  CAE     0.00   0.0  0
 RJN  CONST_09  CAG  CAF  CAE  CAJ     0.00   0.0  0
 RJN  CONST_10  CAG  CAH  CAI  CAJ     0.00   0.0  0
 RJN  CONST_11  CAF  CAE  CAJ  CAI     0.00   0.0  0
 RJN  CONST_12  CAF  CAG  CAH  CAI     0.00   0.0  0
 RJN  CONST_13  CAP  CAQ  CAR  CAM     0.00   0.0  0
 RJN  CONST_14  CAP  CAO  CAN  CAM     0.00   0.0  0
 RJN  CONST_15  CAO  CAN  CAM  CAR     0.00   0.0  0
 RJN  CONST_16  CAO  CAP  CAQ  CAR     0.00   0.0  0
 RJN  CONST_17  CAN  CAM  CAR  CAQ     0.00   0.0  0
 RJN  CONST_18  CAN  CAO  CAP  CAQ     0.00   0.0  0
 RJN  CONST_19  CAK  CAH  CAI  CAJ   180.00   0.0  0
 RJN  CONST_20  CAK  CAH  CAG  CAF   180.00   0.0  0
 RJN  CONST_21  CAM  NAL  CAK  CAH   180.00   0.0  0
 RJN  CONST_22  CAS  NAU  CAK  CAH   180.00   0.0  0
 RJN  CONST_23  CAN  CAS  NAU  CAK     0.00   0.0  0
 RJN  CONST_24  CAS  NAU  CAK  NAL     0.00   0.0  0
 RJN  CONST_25  NAU  CAK  NAL  CAM     0.00   0.0  0
 RJN  CONST_26  CAW  CAX  CAY  CAZ   180.00   0.0  0
 RJN  CONST_27  CAW  CAX  CBC  CBB   180.00   0.0  0
 RJN  CONST_28  CAI  CAJ  CAE  CAD   180.00   0.0  0
 RJN  CONST_29  CAG  CAF  CAE  CAD   180.00   0.0  0
 RJN  CONST_30  OAT  CAS  NAU  CAK   180.00   0.0  0
 RJN  CONST_31  HBA  CBA  CAZ  CAY   180.00   0.0  0
 RJN  CONST_32  HBC  CBC  CAX  CAY   180.00   0.0  0
 RJN  CONST_33  HBB  CBB  CBA  CAZ   180.00   0.0  0
 RJN  CONST_34  HAY  CAY  CAZ  CBA   180.00   0.0  0
 RJN  CONST_35  HAZ  CAZ  CBA  CBB   180.00   0.0  0
 RJN  CONST_36  HAI  CAI  CAJ  CAE   180.00   0.0  0
 RJN  CONST_37  HAG  CAG  CAF  CAE   180.00   0.0  0
 RJN  CONST_38  HAF  CAF  CAE  CAJ   180.00   0.0  0
 RJN  CONST_39  HAJ  CAJ  CAE  CAF   180.00   0.0  0
 RJN  CONST_40  HAR  CAR  CAM  NAL     0.00   0.0  0
 RJN  CONST_41  HAQ  CAQ  CAR  CAM   180.00   0.0  0
 RJN  CONST_42  HAO  CAO  CAN  CAM   180.00   0.0  0
 RJN  CONST_43  HAP  CAP  CAQ  CAR   180.00   0.0  0
 RJN  CONST_44  HAU  NAU  CAK  CAH     0.00   0.0  0
 RJN  Var_01    NAL  CAK  CAH  CAI    23.60  30.0  2
 RJN  Var_02    OAV  CAW  CAX  CAY    88.64  30.0  2
 RJN  Var_03    CAJ  CAE  CAD  NAC    59.81  30.0  2
 RJN  Var_04    CAE  CAD  NAC  CAB  -100.68  30.0  3
 RJN  Var_05    OAA  CAB  OAV  CAW    -0.87  30.0  3
 RJN  Var_06    CAD  NAC  CAB  OAV   178.87  30.0  2

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
 RJN  plan-1  CAY  0.020
 RJN  plan-1  CAZ  0.020
 RJN  plan-1  CBA  0.020
 RJN  plan-1  CBB  0.020
 RJN  plan-1  CBC  0.020
 RJN  plan-1  CAX  0.020
 RJN  plan-1  CAW  0.020
 RJN  plan-1  HAY  0.020
 RJN  plan-1  HAZ  0.020
 RJN  plan-1  HBA  0.020
 RJN  plan-1  HBB  0.020
 RJN  plan-1  HBC  0.020
 RJN  plan-2  CAD  0.020
 RJN  plan-2  CAE  0.020
 RJN  plan-2  CAJ  0.020
 RJN  plan-2  CAI  0.020
 RJN  plan-2  CAF  0.020
 RJN  plan-2  CAG  0.020
 RJN  plan-2  CAH  0.020
 RJN  plan-2  CAK  0.020
 RJN  plan-2  HAJ  0.020
 RJN  plan-2  HAF  0.020
 RJN  plan-2  HAI  0.020
 RJN  plan-2  HAG  0.020
 RJN  plan-3  CAH  0.020
 RJN  plan-3  CAK  0.020
 RJN  plan-3  NAL  0.020
 RJN  plan-3  CAM  0.020
 RJN  plan-3  CAR  0.020
 RJN  plan-3  CAQ  0.020
 RJN  plan-3  CAP  0.020
 RJN  plan-3  CAO  0.020
 RJN  plan-3  CAN  0.020
 RJN  plan-3  CAS  0.020
 RJN  plan-3  OAT  0.020
 RJN  plan-3  NAU  0.020
 RJN  plan-3  HAU  0.020
 RJN  plan-3  HAR  0.020
 RJN  plan-3  HAQ  0.020
 RJN  plan-3  HAP  0.020
 RJN  plan-3  HAO  0.020
 RJN  plan-4  OAV  0.020
 RJN  plan-4  CAB  0.020
 RJN  plan-4  OAA  0.020
 RJN  plan-4  NAC  0.020

