# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 09:57:34 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 7-(diethylamino)chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1ccc2C=CC(=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
 EJO  EJO  7-(diethylamino)chromen-2-one  ligand  31  16  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EJO
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
 EJO  CBF  C  CR16  0  -0.496   3.7685   0.6757   0.1537
 EJO  CAQ  C  CR16  0  -0.119   2.7826   1.5943   0.2568
 EJO  CBG  C  CR6   0   0.536   3.4552  -0.7200  -0.0266
 EJO  OAE  O  O     0  -0.446   4.2477  -1.6267  -0.1263
 EJO  OBB  O  O     0  -0.474   2.1338  -1.0503  -0.0905
 EJO  CBI  C  CR66  0   0.423   1.1274  -0.1485   0.0118
 EJO  CAP  C  CR16  0  -0.464  -0.1615  -0.6343  -0.0570
 EJO  CBH  C  CR66  0  -0.049   1.4157   1.2074   0.1902
 EJO  CAN  C  CR16  0  -0.297   0.3248   2.0815   0.2907
 EJO  CAM  C  CR16  0  -0.353  -0.9673   1.6299   0.2238
 EJO  CBE  C  CR6   0   0.427  -1.2545   0.2472   0.0550
 EJO  NBP  N  NT    0  -0.494  -2.5298  -0.2068   0.0051
 EJO  CAS  C  CH2   0  -0.343  -2.8383  -1.5856  -0.3305
 EJO  CAB  C  CH3   0  -0.658  -2.8278  -2.5263   0.8660
 EJO  CAR  C  CH2   0  -0.347  -3.6713   0.6607   0.2362
 EJO  CAA  C  CH3   0  -0.655  -4.1901   1.3233  -1.0318
 EJO  H1   H  HCR6  0   0.281   4.8131   0.9465   0.2046
 EJO  H2   H  HCR6  0   0.285   3.0252   2.6412   0.3947
 EJO  H3   H  HCR6  0   0.283  -0.3002  -1.6989  -0.1782
 EJO  H4   H  HCR6  0   0.268   0.5096   3.1414   0.4157
 EJO  H5   H  HCR6  0   0.273  -1.7656   2.3543   0.2840
 EJO  H6   H  HCH2  0   0.264  -3.8281  -1.5943  -0.7893
 EJO  H7   H  HCH2  0   0.252  -2.1566  -1.9405  -1.1056
 EJO  H8   H  HCH3  0   0.234  -3.1018  -3.5334   0.5507
 EJO  H9   H  HCH3  0   0.231  -1.8453  -2.5794   1.3358
 EJO  H10  H  HCH3  0   0.231  -3.5447  -2.2072   1.6233
 EJO  H11  H  HCH2  0   0.262  -4.4604   0.0504   0.6786
 EJO  H12  H  HCH2  0   0.254  -3.4258   1.4091   0.9902
 EJO  H13  H  HCH3  0   0.230  -3.4392   1.9715  -1.4844
 EJO  H14  H  HCH3  0   0.230  -4.4791   0.5765  -1.7726
 EJO  H15  H  HCH3  0   0.234  -5.0687   1.9292  -0.8090

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
 EJO  CAB  CAS  single    1.522  0.020  1.522
 EJO  CAS  NBP  single    1.452  0.020  1.452
 EJO  OBB  CBI  single    1.355  0.020  1.355
 EJO  OBB  CBG  single    1.364  0.020  1.364
 EJO  CAP  CBI  aromatic  1.379  0.020  1.379
 EJO  CAP  CBE  aromatic  1.409  0.020  1.409
 EJO  OAE  CBG  double    1.208  0.020  1.208
 EJO  NBP  CBE  single    1.355  0.020  1.355
 EJO  NBP  CAR  single    1.452  0.020  1.452
 EJO  CBI  CBH  aromatic  1.398  0.020  1.398
 EJO  CBG  CBF  single    1.442  0.020  1.442
 EJO  CBE  CAM  aromatic  1.422  0.020  1.422
 EJO  CAR  CAA  single    1.522  0.020  1.522
 EJO  CBF  CAQ  double    1.351  0.020  1.351
 EJO  CAM  CAN  aromatic  1.370  0.020  1.370
 EJO  CBH  CAQ  single    1.422  0.020  1.422
 EJO  CBH  CAN  aromatic  1.402  0.020  1.402
 EJO  CBF  H1   single    0.930  0.020  1.080
 EJO  CAQ  H2   single    0.930  0.020  1.080
 EJO  CAP  H3   single    0.930  0.020  1.080
 EJO  CAN  H4   single    0.930  0.020  1.080
 EJO  CAM  H5   single    0.930  0.020  1.080
 EJO  CAS  H6   single    0.970  0.020  1.090
 EJO  CAS  H7   single    0.970  0.020  1.090
 EJO  CAB  H8   single    0.970  0.020  1.090
 EJO  CAB  H9   single    0.970  0.020  1.090
 EJO  CAB  H10  single    0.970  0.020  1.090
 EJO  CAR  H11  single    0.970  0.020  1.090
 EJO  CAR  H12  single    0.970  0.020  1.090
 EJO  CAA  H13  single    0.970  0.020  1.090
 EJO  CAA  H14  single    0.970  0.020  1.090
 EJO  CAA  H15  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
 EJO  H1   CBF  CBG  117.30  3.000
 EJO  H1   CBF  CAQ  122.10  3.000
 EJO  CBG  CBF  CAQ  120.60  3.000
 EJO  H2   CAQ  CBH  118.95  3.000
 EJO  H2   CAQ  CBF  120.21  3.000
 EJO  CBH  CAQ  CBF  120.84  3.000
 EJO  OBB  CBG  OAE  116.74  3.000
 EJO  OAE  CBG  CBF  126.46  3.000
 EJO  OBB  CBG  CBF  116.80  3.000
 EJO  CBI  OBB  CBG  123.70  3.000
 EJO  CBH  CBI  CAP  122.75  3.000
 EJO  CBH  CBI  OBB  120.13  3.000
 EJO  CAP  CBI  OBB  117.12  3.000
 EJO  H3   CAP  CBE  121.73  3.000
 EJO  H3   CAP  CBI  118.21  3.000
 EJO  CBE  CAP  CBI  120.05  3.000
 EJO  CAN  CBH  CBI  116.97  3.000
 EJO  CAN  CBH  CAQ  125.11  3.000
 EJO  CBI  CBH  CAQ  117.92  3.000
 EJO  H4   CAN  CAM  119.27  3.000
 EJO  H4   CAN  CBH  119.06  3.000
 EJO  CAM  CAN  CBH  121.67  3.000
 EJO  H5   CAM  CBE  120.63  3.000
 EJO  H5   CAM  CAN  118.26  3.000
 EJO  CBE  CAM  CAN  121.10  3.000
 EJO  NBP  CBE  CAM  121.36  3.000
 EJO  CAM  CBE  CAP  117.46  3.000
 EJO  NBP  CBE  CAP  121.18  3.000
 EJO  CAR  NBP  CAS  115.91  3.000
 EJO  CAR  NBP  CBE  122.27  3.000
 EJO  CAS  NBP  CBE  121.79  3.000
 EJO  H7   CAS  H6   105.39  3.000
 EJO  H7   CAS  CAB  110.67  3.000
 EJO  H6   CAS  CAB  109.38  3.000
 EJO  H7   CAS  NBP  109.89  3.000
 EJO  H6   CAS  NBP  107.31  3.000
 EJO  CAB  CAS  NBP  113.81  3.000
 EJO  H10  CAB  H9   107.90  3.000
 EJO  H10  CAB  H8   107.81  3.000
 EJO  H9   CAB  H8   107.83  3.000
 EJO  H10  CAB  CAS  111.13  3.000
 EJO  H9   CAB  CAS  112.02  3.000
 EJO  H8   CAB  CAS  109.99  3.000
 EJO  H12  CAR  H11  105.45  3.000
 EJO  H12  CAR  CAA  110.73  3.000
 EJO  H11  CAR  CAA  109.56  3.000
 EJO  H12  CAR  NBP  110.07  3.000
 EJO  H11  CAR  NBP  107.39  3.000
 EJO  CAA  CAR  NBP  113.29  3.000
 EJO  H15  CAA  H14  107.80  3.000
 EJO  H15  CAA  H13  108.03  3.000
 EJO  H14  CAA  H13  107.91  3.000
 EJO  H15  CAA  CAR  110.27  3.000
 EJO  H14  CAA  CAR  110.98  3.000
 EJO  H13  CAA  CAR  111.70  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
 EJO  CONST_01  CAM  CBE  CAP  CBI     0.00   0.0  0
 EJO  CONST_02  CAM  CAN  CBH  CBI     0.00   0.0  0
 EJO  CONST_03  CAN  CBH  CBI  CAP     0.00   0.0  0
 EJO  CONST_04  CAN  CAM  CBE  CAP     0.00   0.0  0
 EJO  CONST_05  CBE  CAP  CBI  CBH     0.00   0.0  0
 EJO  CONST_06  CBE  CAM  CAN  CBH     0.00   0.0  0
 EJO  CONST_07  NBP  CBE  CAP  CBI   180.00   0.0  0
 EJO  CONST_08  NBP  CBE  CAM  CAN   180.00   0.0  0
 EJO  CONST_09  H4   CAN  CBH  CAQ     0.00   0.0  0
 EJO  CONST_10  H3   CAP  CBI  OBB     0.00   0.0  0
 EJO  CONST_11  H5   CAM  CBE  CAP   180.00   0.0  0
 EJO  CONST_12  CAS  NBP  CBE  CAP     0.00   0.0  0
 EJO  CONST_13  CAR  NBP  CBE  CAP   180.00   0.0  0
 EJO  CONST_14  CAS  NBP  CBE  CAM   180.00   0.0  0
 EJO  CONST_15  CAR  NBP  CBE  CAM     0.00   0.0  0
 EJO  Var_01    CBI  CBH  CAQ  CBF    -0.16  30.0  1
 EJO  Var_02    OBB  CBG  CBF  CAQ     0.23  30.0  1
 EJO  Var_03    CAP  CBI  OBB  CBG  -179.31  30.0  1
 EJO  Var_04    CBH  CAQ  CBF  CBG     0.00  30.0  1
 EJO  Var_05    CAB  CAS  NBP  CBE    86.98  30.0  2
 EJO  Var_06    CAA  CAR  NBP  CBE    89.60  30.0  3
 EJO  Var_07    H8   CAB  CAS  NBP   177.94  30.0  3
 EJO  Var_08    H13  CAA  CAR  NBP   -62.16  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
 EJO  plan-1  CAQ  0.020
 EJO  plan-1  OBB  0.020
 EJO  plan-1  CBI  0.020
 EJO  plan-1  CAP  0.020
 EJO  plan-1  CBH  0.020
 EJO  plan-1  CAN  0.020
 EJO  plan-1  CAM  0.020
 EJO  plan-1  CBE  0.020
 EJO  plan-1  NBP  0.020
 EJO  plan-1  H3   0.020
 EJO  plan-1  H4   0.020
 EJO  plan-1  H5   0.020
 EJO  plan-2  CBE  0.020
 EJO  plan-2  NBP  0.020
 EJO  plan-2  CAS  0.020
 EJO  plan-2  CAR  0.020
 EJO  plan-3  CBF  0.020
 EJO  plan-3  CBG  0.020
 EJO  plan-3  OAE  0.020
 EJO  plan-3  OBB  0.020

