# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 12:55:48 2021
#   Inital geometry file: a 87 line input string
#   Ligand name: 3-(4-aminocarbonylphenoxy)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(Oc2cccc(c2)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
 KMW  KMW  3-(4-aminocarbonylphenoxy)benzamide  ligand  31  19  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KMW
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
 KMW  CAF  C  CR16  0  -0.325  -11.6988  15.2132   -8.7166
 KMW  CAE  C  CR16  0  -0.271  -10.5684  15.5120   -7.9718
 KMW  CAD  C  CR6   0  -0.053   -9.2907  15.3360   -8.4951
 KMW  CAB  C  C     0   0.487   -8.0455  15.6599   -7.7386
 KMW  OAC  O  O     0  -0.485   -6.9903  15.8710   -8.3230
 KMW  NAA  N  NH2   0  -0.815   -8.1529  15.7065   -6.4015
 KMW  CAS  C  CR16  0  -0.259   -9.1688  14.8667   -9.8028
 KMW  CAR  C  CR16  0  -0.317  -10.2840  14.5500  -10.5533
 KMW  CAG  C  CR6   0   0.366  -11.5538  14.7229  -10.0092
 KMW  OAH  O  O2    0  -0.506  -12.6028  14.4198  -10.8169
 KMW  CAI  C  CR6   0   0.326  -13.8524  14.2693  -10.2711
 KMW  CAN  C  CR16  0  -0.346  -14.8199  15.2145  -10.5655
 KMW  CAJ  C  CR16  0  -0.295  -14.1423  13.1674   -9.4793
 KMW  CAK  C  CR16  0  -0.240  -15.4234  13.0249   -8.9683
 KMW  CAL  C  CR16  0  -0.271  -16.4003  13.9699   -9.2441
 KMW  CAM  C  CR6   0  -0.033  -16.1086  15.0588  -10.0593
 KMW  CAO  C  C     0   0.489  -17.1944  16.0537  -10.3334
 KMW  OAQ  O  O     0  -0.478  -18.1167  16.2089   -9.5463
 KMW  NAP  N  NH2   0  -0.808  -17.0811  16.7483  -11.4754
 KMW  H1   H  HCR6  0   0.287  -12.6758  15.3780   -8.2826
 KMW  H2   H  HCR6  0   0.265  -10.7148  15.9117   -6.9763
 KMW  H3   H  HNH2  0   0.405   -7.3401  15.9123   -5.8440
 KMW  H4   H  HNH2  0   0.412   -8.9717  15.3929   -5.9110
 KMW  H5   H  HCR6  0   0.266   -8.1873  14.7301  -10.2365
 KMW  H6   H  HCR6  0   0.276  -10.1763  14.1705  -11.5613
 KMW  H7   H  HCR6  0   0.277  -14.5493  16.0692  -11.1734
 KMW  H8   H  HCR6  0   0.287  -13.3787  12.4299   -9.2664
 KMW  H9   H  HCR6  0   0.272  -15.6601  12.1682   -8.3519
 KMW  H10  H  HCR6  0   0.268  -17.3953  13.8504   -8.8378
 KMW  H11  H  HNH2  0   0.407  -17.8007  17.4062  -11.7285
 KMW  H12  H  HNH2  0   0.414  -16.4257  16.4972  -12.1953

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
 KMW  NAP  CAO  single    1.341  0.020  1.341
 KMW  CAO  OAQ  double    1.222  0.020  1.222
 KMW  CAO  CAM  single    1.498  0.020  1.498
 KMW  CAN  CAM  aromatic  1.393  0.020  1.393
 KMW  CAN  CAI  aromatic  1.384  0.020  1.384
 KMW  CAR  CAS  aromatic  1.381  0.020  1.381
 KMW  CAR  CAG  aromatic  1.392  0.020  1.392
 KMW  OAH  CAI  single    1.372  0.020  1.372
 KMW  OAH  CAG  single    1.358  0.020  1.358
 KMW  CAM  CAL  aromatic  1.391  0.020  1.391
 KMW  CAI  CAJ  aromatic  1.388  0.020  1.388
 KMW  CAS  CAD  aromatic  1.395  0.020  1.395
 KMW  CAG  CAF  aromatic  1.390  0.020  1.390
 KMW  CAL  CAK  aromatic  1.387  0.020  1.387
 KMW  CAJ  CAK  aromatic  1.387  0.020  1.387
 KMW  OAC  CAB  double    1.224  0.020  1.224
 KMW  CAD  CAB  single    1.493  0.020  1.493
 KMW  CAD  CAE  aromatic  1.392  0.020  1.392
 KMW  CAF  CAE  aromatic  1.386  0.020  1.386
 KMW  CAB  NAA  single    1.342  0.020  1.342
 KMW  CAF  H1   single    0.930  0.020  1.080
 KMW  CAE  H2   single    0.930  0.020  1.080
 KMW  NAA  H3   single    0.860  0.020  1.020
 KMW  NAA  H4   single    0.860  0.020  1.020
 KMW  CAS  H5   single    0.930  0.020  1.080
 KMW  CAR  H6   single    0.930  0.020  1.080
 KMW  CAN  H7   single    0.930  0.020  1.080
 KMW  CAJ  H8   single    0.930  0.020  1.080
 KMW  CAK  H9   single    0.930  0.020  1.080
 KMW  CAL  H10  single    0.930  0.020  1.080
 KMW  NAP  H11  single    0.860  0.020  1.020
 KMW  NAP  H12  single    0.860  0.020  1.020

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
 KMW  H1   CAF  CAG  121.40  3.000
 KMW  H1   CAF  CAE  119.22  3.000
 KMW  CAG  CAF  CAE  119.38  3.000
 KMW  H2   CAE  CAD  121.10  3.000
 KMW  H2   CAE  CAF  117.60  3.000
 KMW  CAD  CAE  CAF  121.28  3.000
 KMW  CAS  CAD  CAB  118.38  3.000
 KMW  CAB  CAD  CAE  123.22  3.000
 KMW  CAS  CAD  CAE  118.38  3.000
 KMW  NAA  CAB  OAC  122.58  3.000
 KMW  NAA  CAB  CAD  116.47  3.000
 KMW  OAC  CAB  CAD  120.96  3.000
 KMW  H4   NAA  H3   116.83  3.000
 KMW  H4   NAA  CAB  122.74  3.000
 KMW  H3   NAA  CAB  119.61  3.000
 KMW  H5   CAS  CAR  119.07  3.000
 KMW  H5   CAS  CAD  119.85  3.000
 KMW  CAR  CAS  CAD  121.07  3.000
 KMW  H6   CAR  CAG  119.88  3.000
 KMW  H6   CAR  CAS  120.41  3.000
 KMW  CAG  CAR  CAS  119.71  3.000
 KMW  OAH  CAG  CAR  116.38  3.000
 KMW  OAH  CAG  CAF  123.45  3.000
 KMW  CAR  CAG  CAF  120.16  3.000
 KMW  CAI  OAH  CAG  119.44  3.000
 KMW  CAJ  CAI  CAN  121.17  3.000
 KMW  CAJ  CAI  OAH  120.29  3.000
 KMW  CAN  CAI  OAH  118.50  3.000
 KMW  H7   CAN  CAM  121.54  3.000
 KMW  H7   CAN  CAI  118.92  3.000
 KMW  CAM  CAN  CAI  119.53  3.000
 KMW  H8   CAJ  CAK  120.61  3.000
 KMW  H8   CAJ  CAI  120.38  3.000
 KMW  CAK  CAJ  CAI  119.01  3.000
 KMW  H9   CAK  CAL  119.92  3.000
 KMW  H9   CAK  CAJ  119.57  3.000
 KMW  CAL  CAK  CAJ  120.50  3.000
 KMW  H10  CAL  CAM  119.97  3.000
 KMW  H10  CAL  CAK  119.88  3.000
 KMW  CAM  CAL  CAK  120.14  3.000
 KMW  CAO  CAM  CAL  118.37  3.000
 KMW  CAL  CAM  CAN  119.62  3.000
 KMW  CAO  CAM  CAN  121.98  3.000
 KMW  NAP  CAO  OAQ  123.10  3.000
 KMW  OAQ  CAO  CAM  120.89  3.000
 KMW  NAP  CAO  CAM  116.01  3.000
 KMW  H12  NAP  H11  116.67  3.000
 KMW  H12  NAP  CAO  122.37  3.000
 KMW  H11  NAP  CAO  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
 KMW  CONST_01  CAS  CAR  CAG  CAF     0.00   0.0  0
 KMW  CONST_02  CAS  CAD  CAE  CAF     0.00   0.0  0
 KMW  CONST_03  CAR  CAS  CAD  CAE     0.00   0.0  0
 KMW  CONST_04  CAR  CAG  CAF  CAE     0.00   0.0  0
 KMW  CONST_05  CAG  CAR  CAS  CAD     0.00   0.0  0
 KMW  CONST_06  CAG  CAF  CAE  CAD     0.00   0.0  0
 KMW  CONST_07  CAL  CAM  CAN  CAI     0.00   0.0  0
 KMW  CONST_08  CAL  CAK  CAJ  CAI     0.00   0.0  0
 KMW  CONST_09  CAK  CAL  CAM  CAN     0.00   0.0  0
 KMW  CONST_10  CAK  CAJ  CAI  CAN     0.00   0.0  0
 KMW  CONST_11  CAM  CAN  CAI  CAJ     0.00   0.0  0
 KMW  CONST_12  CAM  CAL  CAK  CAJ     0.00   0.0  0
 KMW  CONST_13  CAB  CAD  CAE  CAF   180.00   0.0  0
 KMW  CONST_14  OAH  CAG  CAF  CAE   180.00   0.0  0
 KMW  CONST_15  CAR  CAS  CAD  CAB   180.00   0.0  0
 KMW  CONST_16  OAH  CAG  CAR  CAS   180.00   0.0  0
 KMW  CONST_17  CAM  CAN  CAI  OAH   180.00   0.0  0
 KMW  CONST_18  CAK  CAJ  CAI  OAH   180.00   0.0  0
 KMW  CONST_19  CAO  CAM  CAN  CAI   180.00   0.0  0
 KMW  CONST_20  CAO  CAM  CAL  CAK   180.00   0.0  0
 KMW  CONST_21  H6   CAR  CAG  CAF   180.00   0.0  0
 KMW  CONST_22  H5   CAS  CAD  CAE   180.00   0.0  0
 KMW  CONST_23  H1   CAF  CAE  CAD   180.00   0.0  0
 KMW  CONST_24  H2   CAE  CAD  CAS   180.00   0.0  0
 KMW  CONST_25  H9   CAK  CAJ  CAI   180.00   0.0  0
 KMW  CONST_26  H10  CAL  CAM  CAN   180.00   0.0  0
 KMW  CONST_27  H8   CAJ  CAI  CAN   180.00   0.0  0
 KMW  CONST_28  H7   CAN  CAI  CAJ   180.00   0.0  0
 KMW  CONST_29  H3   NAA  CAB  CAD   180.00   0.0  0
 KMW  CONST_30  H4   NAA  CAB  CAD     0.00   0.0  0
 KMW  CONST_31  H11  NAP  CAO  CAM   180.00   0.0  0
 KMW  CONST_32  H12  NAP  CAO  CAM     0.00   0.0  0
 KMW  Var_01    CAN  CAI  OAH  CAG   111.42  30.0  2
 KMW  Var_02    OAC  CAB  CAD  CAE  -158.35  30.0  2
 KMW  Var_03    NAP  CAO  CAM  CAN    27.28  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
 KMW  plan-1  CAF  0.020
 KMW  plan-1  CAE  0.020
 KMW  plan-1  CAD  0.020
 KMW  plan-1  CAB  0.020
 KMW  plan-1  CAS  0.020
 KMW  plan-1  CAR  0.020
 KMW  plan-1  CAG  0.020
 KMW  plan-1  OAH  0.020
 KMW  plan-1  H1   0.020
 KMW  plan-1  H2   0.020
 KMW  plan-1  H5   0.020
 KMW  plan-1  H6   0.020
 KMW  plan-2  OAH  0.020
 KMW  plan-2  CAI  0.020
 KMW  plan-2  CAN  0.020
 KMW  plan-2  CAJ  0.020
 KMW  plan-2  CAK  0.020
 KMW  plan-2  CAL  0.020
 KMW  plan-2  CAM  0.020
 KMW  plan-2  CAO  0.020
 KMW  plan-2  H7   0.020
 KMW  plan-2  H8   0.020
 KMW  plan-2  H9   0.020
 KMW  plan-2  H10  0.020
 KMW  plan-3  CAD  0.020
 KMW  plan-3  CAB  0.020
 KMW  plan-3  OAC  0.020
 KMW  plan-3  NAA  0.020
 KMW  plan-3  H3   0.020
 KMW  plan-3  H4   0.020
 KMW  plan-4  CAM  0.020
 KMW  plan-4  CAO  0.020
 KMW  plan-4  OAQ  0.020
 KMW  plan-4  NAP  0.020
 KMW  plan-4  H11  0.020
 KMW  plan-4  H12  0.020

