# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 01:03:30 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 7-diethylamino-2-oxo-chromene-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1ccc2C=C(C(N)=O)C(=O)Oc2c1
#
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
 CNW  CNW  7-diethylamino-2-oxo-chromene-3-carboxamide  ligand  35  19  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CNW
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
 CNW  NAX   N  NH2   0  -0.830   5.1770   0.5334   0.0029
 CNW  CBC   C  C     0   0.498   4.3086  -0.4867  -0.0608
 CNW  OAD   O  O     0  -0.430   4.6637  -1.6544  -0.1245
 CNW  CBF   C  CR6   0  -0.292   2.8566  -0.1400  -0.0382
 CNW  CAQ   C  CR16  0  -0.170   1.9529  -1.1586  -0.0945
 CNW  CBG   C  CR6   0   0.569   2.3726   1.2235   0.0432
 CNW  OAE   O  O     0  -0.409   3.0370   2.2324   0.0955
 CNW  OBB   O  O     0  -0.490   1.0242   1.4010   0.0667
 CNW  CBI   C  CR66  0   0.433   0.1226   0.3986   0.0139
 CNW  CAP   C  CR16  0  -0.445  -1.2097   0.7428   0.0388
 CNW  CBH   C  CR66  0   0.031   0.5633  -0.9261  -0.0723
 CNW  CAN   C  CR16  0  -0.317  -0.4235  -1.9240  -0.1296
 CNW  CAM   C  CR16  0  -0.299  -1.7547  -1.6152  -0.1020
 CNW  CBE   C  CR6   0   0.347  -2.1960  -0.2627  -0.0183
 CNW  NBP   N  NT    0  -0.481  -3.5125   0.0455   0.0040
 CNW  CAS   C  CH2   0  -0.351  -4.5496  -0.9603  -0.1483
 CNW  CAB   C  CH3   0  -0.633  -4.9627  -1.5961   1.1711
 CNW  CAR   C  CH2   0  -0.334  -3.9771   1.4056   0.2154
 CNW  CAA   C  CH3   0  -0.640  -4.0756   2.2154  -1.0697
 CNW  HAX1  H  HNH2  0   0.387   6.1641   0.3412   0.0059
 CNW  HAX2  H  HNH2  0   0.414   4.8625   1.4891   0.0641
 CNW  HAQ   H  HCR6  0   0.307   2.3166  -2.1775  -0.1593
 CNW  HAP   H  HCR6  0   0.279  -1.4649   1.7910   0.0871
 CNW  HAN   H  HCR6  0   0.273  -0.1194  -2.9616  -0.1884
 CNW  HAM   H  HCR6  0   0.256  -2.4664  -2.4256  -0.1274
 CNW  HAS1  H  HCH2  0   0.253  -5.4098  -0.4728  -0.6102
 CNW  HAS2  H  HCH2  0   0.240  -4.2331  -1.7209  -0.8622
 CNW  HAR1  H  HCH2  0   0.233  -4.9598   1.3446   0.6863
 CNW  HAR2  H  HCH2  0   0.271  -3.3377   1.9064   0.9431
 CNW  HAB1  H  HCH3  0   0.234  -4.1216  -2.0880   1.6590
 CNW  HAB2  H  HCH3  0   0.266  -5.3594  -0.8496   1.8598
 CNW  HAB3  H  HCH3  0   0.174  -5.7400  -2.3421   1.0054
 CNW  HAA1  H  HCH3  0   0.216  -4.4435   3.2189  -0.8550
 CNW  HAA2  H  HCH3  0   0.216  -3.1079   2.3111  -1.5622
 CNW  HAA3  H  HCH3  0   0.224  -4.7660   1.7500  -1.7740

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
 CNW  NAX  CBC   single    1.341  0.020  1.341
 CNW  CBC  OAD   double    1.222  0.020  1.222
 CNW  CBC  CBF   single    1.493  0.020  1.493
 CNW  CBF  CAQ   double    1.363  0.020  1.363
 CNW  CBF  CBG   single    1.449  0.020  1.449
 CNW  CAQ  CBH   single    1.409  0.020  1.409
 CNW  CBG  OAE   double    1.209  0.020  1.209
 CNW  CBG  OBB   single    1.360  0.020  1.360
 CNW  OBB  CBI   single    1.349  0.020  1.349
 CNW  CBI  CAP   aromatic  1.376  0.020  1.376
 CNW  CBI  CBH   aromatic  1.399  0.020  1.399
 CNW  CAP  CBE   aromatic  1.410  0.020  1.410
 CNW  CBH  CAN   aromatic  1.405  0.020  1.405
 CNW  CAN  CAM   aromatic  1.367  0.020  1.367
 CNW  CAM  CBE   aromatic  1.425  0.020  1.425
 CNW  CBE  NBP   single    1.352  0.020  1.352
 CNW  NBP  CAS   single    1.453  0.020  1.453
 CNW  NBP  CAR   single    1.453  0.020  1.453
 CNW  CAS  CAB   single    1.522  0.020  1.522
 CNW  CAR  CAA   single    1.522  0.020  1.522
 CNW  NAX  HAX1  single    0.860  0.020  1.020
 CNW  NAX  HAX2  single    0.860  0.020  1.020
 CNW  CAQ  HAQ   single    0.930  0.020  1.080
 CNW  CAP  HAP   single    0.930  0.020  1.080
 CNW  CAN  HAN   single    0.930  0.020  1.080
 CNW  CAM  HAM   single    0.930  0.020  1.080
 CNW  CAS  HAS1  single    0.970  0.020  1.090
 CNW  CAS  HAS2  single    0.970  0.020  1.090
 CNW  CAR  HAR1  single    0.970  0.020  1.090
 CNW  CAR  HAR2  single    0.970  0.020  1.090
 CNW  CAB  HAB1  single    0.970  0.020  1.090
 CNW  CAB  HAB2  single    0.970  0.020  1.090
 CNW  CAB  HAB3  single    0.970  0.020  1.090
 CNW  CAA  HAA1  single    0.970  0.020  1.090
 CNW  CAA  HAA2  single    0.970  0.020  1.090
 CNW  CAA  HAA3  single    0.970  0.020  1.090

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
 CNW  HAX2  NAX  HAX1  119.16  3.000
 CNW  HAX2  NAX  CBC   121.47  3.000
 CNW  HAX1  NAX  CBC   119.36  3.000
 CNW  CBF   CBC  OAD   120.35  3.000
 CNW  CBF   CBC  NAX   116.90  3.000
 CNW  OAD   CBC  NAX   122.75  3.000
 CNW  CBG   CBF  CAQ   118.95  3.000
 CNW  CBG   CBF  CBC   122.97  3.000
 CNW  CAQ   CBF  CBC   118.08  3.000
 CNW  HAQ   CAQ  CBH   119.14  3.000
 CNW  HAQ   CAQ  CBF   118.86  3.000
 CNW  CBH   CAQ  CBF   122.00  3.000
 CNW  OBB   CBG  OAE   115.79  3.000
 CNW  OBB   CBG  CBF   117.05  3.000
 CNW  OAE   CBG  CBF   127.15  3.000
 CNW  CBI   OBB  CBG   124.39  3.000
 CNW  CBH   CBI  CAP   122.89  3.000
 CNW  CBH   CBI  OBB   119.70  3.000
 CNW  CAP   CBI  OBB   117.41  3.000
 CNW  HAP   CAP  CBE   121.92  3.000
 CNW  HAP   CAP  CBI   118.19  3.000
 CNW  CBE   CAP  CBI   119.88  3.000
 CNW  CAN   CBH  CBI   117.00  3.000
 CNW  CAN   CBH  CAQ   125.10  3.000
 CNW  CBI   CBH  CAQ   117.90  3.000
 CNW  HAN   CAN  CAM   119.41  3.000
 CNW  HAN   CAN  CBH   119.06  3.000
 CNW  CAM   CAN  CBH   121.53  3.000
 CNW  HAM   CAM  CBE   120.66  3.000
 CNW  HAM   CAM  CAN   118.18  3.000
 CNW  CBE   CAM  CAN   121.14  3.000
 CNW  NBP   CBE  CAM   121.25  3.000
 CNW  NBP   CBE  CAP   121.19  3.000
 CNW  CAM   CBE  CAP   117.56  3.000
 CNW  CAR   NBP  CAS   115.79  3.000
 CNW  CAR   NBP  CBE   121.82  3.000
 CNW  CAS   NBP  CBE   122.37  3.000
 CNW  HAS2  CAS  HAS1  105.27  3.000
 CNW  HAS2  CAS  CAB   110.80  3.000
 CNW  HAS1  CAS  CAB   109.85  3.000
 CNW  HAS2  CAS  NBP   110.15  3.000
 CNW  HAS1  CAS  NBP   107.32  3.000
 CNW  CAB   CAS  NBP   113.09  3.000
 CNW  HAB3  CAB  HAB2  107.77  3.000
 CNW  HAB3  CAB  HAB1  108.03  3.000
 CNW  HAB2  CAB  HAB1  107.88  3.000
 CNW  HAB3  CAB  CAS   110.35  3.000
 CNW  HAB2  CAB  CAS   111.12  3.000
 CNW  HAB1  CAB  CAS   111.55  3.000
 CNW  HAR2  CAR  HAR1  105.41  3.000
 CNW  HAR2  CAR  CAA   110.91  3.000
 CNW  HAR1  CAR  CAA   109.62  3.000
 CNW  HAR2  CAR  NBP   109.85  3.000
 CNW  HAR1  CAR  NBP   107.37  3.000
 CNW  CAA   CAR  NBP   113.32  3.000
 CNW  HAA3  CAA  HAA2  107.92  3.000
 CNW  HAA3  CAA  HAA1  107.84  3.000
 CNW  HAA2  CAA  HAA1  107.93  3.000
 CNW  HAA3  CAA  CAR   111.05  3.000
 CNW  HAA2  CAA  CAR   111.76  3.000
 CNW  HAA1  CAA  CAR   110.20  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
 CNW  CONST_01  CAM   CBE  CAP  CBI     0.00   0.0  0
 CNW  CONST_02  CAM   CAN  CBH  CBI     0.00   0.0  0
 CNW  CONST_03  CAN   CBH  CBI  CAP     0.00   0.0  0
 CNW  CONST_04  CAN   CAM  CBE  CAP     0.00   0.0  0
 CNW  CONST_05  CBE   CAP  CBI  CBH     0.00   0.0  0
 CNW  CONST_06  CBE   CAM  CAN  CBH     0.00   0.0  0
 CNW  CONST_07  NBP   CBE  CAP  CBI   180.00   0.0  0
 CNW  CONST_08  NBP   CBE  CAM  CAN   180.00   0.0  0
 CNW  CONST_09  HAN   CAN  CBH  CAQ     0.00   0.0  0
 CNW  CONST_10  HAP   CAP  CBI  OBB     0.00   0.0  0
 CNW  CONST_11  HAM   CAM  CBE  CAP   180.00   0.0  0
 CNW  CONST_12  CAS   NBP  CBE  CAP   180.00   0.0  0
 CNW  CONST_13  CAR   NBP  CBE  CAP     0.00   0.0  0
 CNW  CONST_14  CAS   NBP  CBE  CAM     0.00   0.0  0
 CNW  CONST_15  CAR   NBP  CBE  CAM   180.00   0.0  0
 CNW  CONST_16  HAX1  NAX  CBC  CBF   180.00   0.0  0
 CNW  CONST_17  HAX2  NAX  CBC  CBF     0.00   0.0  0
 CNW  Var_01    CBI   CBH  CAQ  CBF    -0.16  30.0  1
 CNW  Var_02    OBB   CBG  CBF  CAQ     0.39  30.0  1
 CNW  Var_03    CBH   CAQ  CBF  CBG    -0.18  30.0  1
 CNW  Var_04    CAP   CBI  OBB  CBG  -179.60  30.0  1
 CNW  Var_05    CAQ   CBF  CBC  NAX  -179.65  30.0  2
 CNW  Var_06    CAB   CAS  NBP  CBE    88.04  30.0  3
 CNW  Var_07    CAA   CAR  NBP  CBE    87.18  30.0  3
 CNW  Var_08    HAB1  CAB  CAS  NBP   -59.87  30.0  3
 CNW  Var_09    HAA1  CAA  CAR  NBP   179.06  30.0  3

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
 CNW  plan-1  NAX   0.020
 CNW  plan-1  CBC   0.020
 CNW  plan-1  OAD   0.020
 CNW  plan-1  CBF   0.020
 CNW  plan-1  HAX1  0.020
 CNW  plan-1  HAX2  0.020
 CNW  plan-2  CAQ   0.020
 CNW  plan-2  OBB   0.020
 CNW  plan-2  CBI   0.020
 CNW  plan-2  CAP   0.020
 CNW  plan-2  CBH   0.020
 CNW  plan-2  CAN   0.020
 CNW  plan-2  CAM   0.020
 CNW  plan-2  CBE   0.020
 CNW  plan-2  NBP   0.020
 CNW  plan-2  HAP   0.020
 CNW  plan-2  HAN   0.020
 CNW  plan-2  HAM   0.020
 CNW  plan-3  CBE   0.020
 CNW  plan-3  NBP   0.020
 CNW  plan-3  CAS   0.020
 CNW  plan-3  CAR   0.020
 CNW  plan-4  CBF   0.020
 CNW  plan-4  CBG   0.020
 CNW  plan-4  OAE   0.020
 CNW  plan-4  OBB   0.020

