# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 17:38:14 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-(4-aminocarbonylphenoxy)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1
#
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
 OUL  OUL  4-(4-aminocarbonylphenoxy)benzamide  ligand  31  19  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OUL
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
 OUL  CAF  C  CR16  0  -0.349   1.2841   0.0227  -0.4911
 OUL  CAE  C  CR16  0  -0.229   2.5422  -0.4918  -0.7520
 OUL  CAD  C  CR6   0  -0.153   3.6470  -0.1233   0.0116
 OUL  CAB  C  C     0   0.512   4.9733  -0.7221  -0.3254
 OUL  OAC  O  O     0  -0.522   5.0521  -1.7424  -0.9976
 OUL  NAA  N  NH2   0  -0.783   6.0559  -0.0851   0.1468
 OUL  CAS  C  CR16  0  -0.192   3.4571   0.7648   1.0694
 OUL  CAR  C  CR16  0  -0.368   2.2029   1.2750   1.3542
 OUL  CAG  C  CR6   0   0.403   1.1167   0.9074   0.5693
 OUL  OAH  O  O2    0  -0.471  -0.0762   1.4894   0.8675
 OUL  CAI  C  CR6   0   0.374  -1.2471   0.8682   0.5354
 OUL  CAJ  C  CR16  0  -0.229  -1.5231  -0.4283   0.9541
 OUL  CAK  C  CR16  0  -0.285  -2.7420  -0.9974   0.6330
 OUL  CAL  C  CR6   0  -0.046  -3.7027  -0.2821  -0.0802
 OUL  CAO  C  C     0   0.496  -4.9951  -0.9616  -0.4012
 OUL  OAQ  O  O     0  -0.590  -5.0768  -2.1839  -0.4030
 OUL  NAP  N  NH2   0  -0.779  -6.0353  -0.1657  -0.6844
 OUL  CAM  C  CR16  0  -0.261  -3.4069   1.0169  -0.4867
 OUL  CAN  C  CR16  0  -0.309  -2.1810   1.5914  -0.1897
 OUL  H1   H  HCR6  0   0.267   0.4496  -0.2643  -1.1176
 OUL  H2   H  HCR6  0   0.274   2.6641  -1.1818  -1.5758
 OUL  H3   H  HNH2  0   0.405   6.0120   0.8157   0.5897
 OUL  H4   H  HNH2  0   0.410   6.9728  -0.4473  -0.0582
 OUL  H5   H  HCR6  0   0.245   4.2794   1.0553   1.7109
 OUL  H6   H  HCR6  0   0.265   2.0648   1.9554   2.1843
 OUL  H7   H  HCR6  0   0.295  -0.7989  -0.9899   1.5306
 OUL  H8   H  HCR6  0   0.245  -2.9527  -2.0068   0.9585
 OUL  H9   H  HNH2  0   0.413  -6.0123   0.8302  -0.5519
 OUL  H10  H  HNH2  0   0.418  -6.9331  -0.5743  -0.8877
 OUL  H11  H  HCR6  0   0.257  -4.1115   1.5953  -1.0701
 OUL  H12  H  HCR6  0   0.288  -1.9521   2.5956  -0.5215

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
 OUL  OAC  CAB  double    1.224  0.020  1.224
 OUL  CAE  CAF  aromatic  1.384  0.020  1.384
 OUL  CAE  CAD  aromatic  1.393  0.020  1.393
 OUL  CAB  NAA  single    1.342  0.020  1.342
 OUL  CAB  CAD  single    1.494  0.020  1.494
 OUL  CAF  CAG  aromatic  1.391  0.020  1.391
 OUL  CAD  CAS  aromatic  1.394  0.020  1.394
 OUL  CAG  OAH  single    1.360  0.020  1.360
 OUL  CAG  CAR  aromatic  1.390  0.020  1.390
 OUL  CAS  CAR  aromatic  1.384  0.020  1.384
 OUL  OAH  CAI  single    1.366  0.020  1.366
 OUL  CAN  CAI  aromatic  1.386  0.020  1.386
 OUL  CAN  CAM  aromatic  1.386  0.020  1.386
 OUL  CAI  CAJ  aromatic  1.390  0.020  1.390
 OUL  CAM  CAL  aromatic  1.393  0.020  1.393
 OUL  CAJ  CAK  aromatic  1.383  0.020  1.383
 OUL  CAL  CAK  aromatic  1.394  0.020  1.394
 OUL  CAL  CAO  single    1.495  0.020  1.495
 OUL  OAQ  CAO  double    1.225  0.020  1.225
 OUL  CAO  NAP  single    1.340  0.020  1.340
 OUL  CAF  H1   single    0.930  0.020  1.080
 OUL  CAE  H2   single    0.930  0.020  1.080
 OUL  NAA  H3   single    0.860  0.020  1.020
 OUL  NAA  H4   single    0.860  0.020  1.020
 OUL  CAS  H5   single    0.930  0.020  1.080
 OUL  CAR  H6   single    0.930  0.020  1.080
 OUL  CAJ  H7   single    0.930  0.020  1.080
 OUL  CAK  H8   single    0.930  0.020  1.080
 OUL  NAP  H9   single    0.860  0.020  1.020
 OUL  NAP  H10  single    0.860  0.020  1.020
 OUL  CAM  H11  single    0.930  0.020  1.080
 OUL  CAN  H12  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
 OUL  H1   CAF  CAG  121.14  3.000
 OUL  H1   CAF  CAE  119.55  3.000
 OUL  CAG  CAF  CAE  119.31  3.000
 OUL  H2   CAE  CAD  119.80  3.000
 OUL  H2   CAE  CAF  118.90  3.000
 OUL  CAD  CAE  CAF  121.29  3.000
 OUL  CAS  CAD  CAB  123.20  3.000
 OUL  CAS  CAD  CAE  118.45  3.000
 OUL  CAB  CAD  CAE  118.34  3.000
 OUL  NAA  CAB  OAC  122.47  3.000
 OUL  NAA  CAB  CAD  116.53  3.000
 OUL  OAC  CAB  CAD  121.00  3.000
 OUL  H4   NAA  H3   116.88  3.000
 OUL  H4   NAA  CAB  119.49  3.000
 OUL  H3   NAA  CAB  123.05  3.000
 OUL  H5   CAS  CAR  117.88  3.000
 OUL  H5   CAS  CAD  121.13  3.000
 OUL  CAR  CAS  CAD  120.97  3.000
 OUL  H6   CAR  CAG  119.99  3.000
 OUL  H6   CAR  CAS  120.36  3.000
 OUL  CAG  CAR  CAS  119.66  3.000
 OUL  OAH  CAG  CAR  116.64  3.000
 OUL  CAR  CAG  CAF  120.31  3.000
 OUL  OAH  CAG  CAF  123.01  3.000
 OUL  CAI  OAH  CAG  120.24  3.000
 OUL  CAN  CAI  CAJ  120.69  3.000
 OUL  CAJ  CAI  OAH  121.39  3.000
 OUL  CAN  CAI  OAH  117.86  3.000
 OUL  H7   CAJ  CAK  119.98  3.000
 OUL  H7   CAJ  CAI  120.75  3.000
 OUL  CAK  CAJ  CAI  119.26  3.000
 OUL  H8   CAK  CAL  119.92  3.000
 OUL  H8   CAK  CAJ  119.08  3.000
 OUL  CAL  CAK  CAJ  121.00  3.000
 OUL  CAM  CAL  CAO  123.01  3.000
 OUL  CAO  CAL  CAK  118.19  3.000
 OUL  CAM  CAL  CAK  118.78  3.000
 OUL  NAP  CAO  OAQ  122.71  3.000
 OUL  NAP  CAO  CAL  116.52  3.000
 OUL  OAQ  CAO  CAL  120.76  3.000
 OUL  H10  NAP  H9   116.68  3.000
 OUL  H10  NAP  CAO  119.59  3.000
 OUL  H9   NAP  CAO  122.88  3.000
 OUL  H11  CAM  CAN  118.02  3.000
 OUL  H11  CAM  CAL  121.16  3.000
 OUL  CAN  CAM  CAL  120.79  3.000
 OUL  H12  CAN  CAM  120.40  3.000
 OUL  H12  CAN  CAI  120.14  3.000
 OUL  CAM  CAN  CAI  119.46  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
 OUL  CONST_01  CAS  CAD  CAE  CAF     0.00   0.0  0
 OUL  CONST_02  CAS  CAR  CAG  CAF     0.00   0.0  0
 OUL  CONST_03  CAR  CAG  CAF  CAE     0.00   0.0  0
 OUL  CONST_04  CAR  CAS  CAD  CAE     0.00   0.0  0
 OUL  CONST_05  CAG  CAF  CAE  CAD     0.00   0.0  0
 OUL  CONST_06  CAG  CAR  CAS  CAD     0.00   0.0  0
 OUL  CONST_07  CAL  CAM  CAN  CAI     0.00   0.0  0
 OUL  CONST_08  CAL  CAK  CAJ  CAI     0.00   0.0  0
 OUL  CONST_09  CAM  CAN  CAI  CAJ     0.00   0.0  0
 OUL  CONST_10  CAM  CAL  CAK  CAJ     0.00   0.0  0
 OUL  CONST_11  CAN  CAI  CAJ  CAK     0.00   0.0  0
 OUL  CONST_12  CAN  CAM  CAL  CAK     0.00   0.0  0
 OUL  CONST_13  CAB  CAD  CAE  CAF   180.00   0.0  0
 OUL  CONST_14  OAH  CAG  CAF  CAE   180.00   0.0  0
 OUL  CONST_15  CAR  CAS  CAD  CAB   180.00   0.0  0
 OUL  CONST_16  OAH  CAG  CAR  CAS   180.00   0.0  0
 OUL  CONST_17  CAM  CAN  CAI  OAH   180.00   0.0  0
 OUL  CONST_18  CAK  CAJ  CAI  OAH   180.00   0.0  0
 OUL  CONST_19  CAO  CAL  CAK  CAJ   180.00   0.0  0
 OUL  CONST_20  CAN  CAM  CAL  CAO   180.00   0.0  0
 OUL  CONST_21  H6   CAR  CAG  CAF   180.00   0.0  0
 OUL  CONST_22  H5   CAS  CAD  CAE   180.00   0.0  0
 OUL  CONST_23  H1   CAF  CAE  CAD   180.00   0.0  0
 OUL  CONST_24  H2   CAE  CAD  CAS   180.00   0.0  0
 OUL  CONST_25  H11  CAM  CAN  CAI   180.00   0.0  0
 OUL  CONST_26  H8   CAK  CAJ  CAI   180.00   0.0  0
 OUL  CONST_27  H12  CAN  CAI  CAJ   180.00   0.0  0
 OUL  CONST_28  H7   CAJ  CAK  CAL   180.00   0.0  0
 OUL  CONST_29  H3   NAA  CAB  CAD     0.00   0.0  0
 OUL  CONST_30  H4   NAA  CAB  CAD   180.00   0.0  0
 OUL  CONST_31  H9   NAP  CAO  CAL     0.00   0.0  0
 OUL  CONST_32  H10  NAP  CAO  CAL   180.00   0.0  0
 OUL  Var_01    CAN  CAI  OAH  CAG  -127.42  30.0  2
 OUL  Var_02    OAC  CAB  CAD  CAE   -18.63  30.0  2
 OUL  Var_03    OAQ  CAO  CAL  CAK   -21.05  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
 OUL  plan-1  CAF  0.020
 OUL  plan-1  CAE  0.020
 OUL  plan-1  CAD  0.020
 OUL  plan-1  CAB  0.020
 OUL  plan-1  CAS  0.020
 OUL  plan-1  CAR  0.020
 OUL  plan-1  CAG  0.020
 OUL  plan-1  OAH  0.020
 OUL  plan-1  H1   0.020
 OUL  plan-1  H2   0.020
 OUL  plan-1  H5   0.020
 OUL  plan-1  H6   0.020
 OUL  plan-2  OAH  0.020
 OUL  plan-2  CAI  0.020
 OUL  plan-2  CAJ  0.020
 OUL  plan-2  CAK  0.020
 OUL  plan-2  CAL  0.020
 OUL  plan-2  CAO  0.020
 OUL  plan-2  CAM  0.020
 OUL  plan-2  CAN  0.020
 OUL  plan-2  H7   0.020
 OUL  plan-2  H8   0.020
 OUL  plan-2  H11  0.020
 OUL  plan-2  H12  0.020
 OUL  plan-3  CAD  0.020
 OUL  plan-3  CAB  0.020
 OUL  plan-3  OAC  0.020
 OUL  plan-3  NAA  0.020
 OUL  plan-3  H3   0.020
 OUL  plan-3  H4   0.020
 OUL  plan-4  CAL  0.020
 OUL  plan-4  CAO  0.020
 OUL  plan-4  OAQ  0.020
 OUL  plan-4  NAP  0.020
 OUL  plan-4  H9   0.020
 OUL  plan-4  H10  0.020

