# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 16:52:39 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 2-[(3,5-dichlorophenyl)carbamoylamino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1NC(=O)Nc2cc(Cl)cc(Cl)c2
#
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
 6X1  6X1  '2-[(3,5-dichlorophenyl)carbamoylamino]benzoic acid'  ligand  30  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6X1
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
 6X1  CAA   C   CR6    0   0.355   3.0271  -0.4162   0.3697
 6X1  CAB   C   CR6    0  -0.232   4.1463   0.4463   0.2952
 6X1  NAC   N   NH1    0  -0.818   1.7814   0.1553   0.1430
 6X1  CAD   C   CR16   0  -0.321   3.2255  -1.7736   0.6487
 6X1  CAE   C   CR16   0  -0.284   5.4131  -0.0886   0.5103
 6X1  CAF   C   C      0   0.473   4.0413   1.9360  -0.0070
 6X1  CAG   C   C      0   0.736   0.5542  -0.4106   0.2443
 6X1  CAH   C   CR16   0  -0.251   4.5032  -2.2668   0.8562
 6X1  CAI   C   CR16   0  -0.265   5.6080  -1.4303   0.7917
 6X1  OAJ   O   O      0  -0.609   2.8860   2.4141  -0.1888
 6X1  OAK   O   OC    -1  -0.557   5.0921   2.5857  -0.0559
 6X1  NAL   N   NH1    0  -0.799  -0.4445   0.4945  -0.0560
 6X1  OAM   O   O      0  -0.502   0.3239  -1.5672   0.5576
 6X1  CAN   C   CR6    0   0.392  -1.8152   0.3029  -0.0487
 6X1  CAO   C   CR16   0  -0.316  -2.5958   1.3892  -0.4629
 6X1  CAP   C   CR16   0  -0.279  -2.4489  -0.8783   0.3464
 6X1  CAQ   C   CR6    0  -0.027  -3.9711   1.2813  -0.4771
 6X1  CAR   C   CR6    0  -0.026  -3.8324  -0.9349   0.3124
 6X1  CAS   C   CR16   0  -0.213  -4.6278   0.1223  -0.0930
 6X1  CLAT  CL  CL     0  -0.113  -4.9097   2.6402  -0.9934
 6X1  CLAU  CL  CL     0  -0.115  -4.6034  -2.4062   0.8049
 6X1  HNAC  H   HNH1   0   0.427   1.9080   1.1756  -0.0514
 6X1  HAD   H   HCR6   0   0.275   2.3860  -2.4459   0.7022
 6X1  HAE   H   HCR6   0   0.249   6.2642   0.5759   0.4540
 6X1  HAH   H   HCR6   0   0.254   4.6296  -3.3212   1.0687
 6X1  HAI   H   HCR6   0   0.247   6.6049  -1.8176   0.9563
 6X1  HNAL  H   HNH1   0   0.417  -0.1519   1.4120  -0.3554
 6X1  HAO   H   HCR6   0   0.297  -2.1219   2.3115  -0.7732
 6X1  HAP   H   HCR6   0   0.305  -1.8843  -1.7345   0.6730
 6X1  HAS   H   HCR6   0   0.298  -5.7051   0.0483  -0.1110

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
 6X1  CAB   CAA   aromatic  1.415  0.020  1.415
 6X1  NAC   CAA   single    1.389  0.020  1.389
 6X1  CAA   CAD   aromatic  1.400  0.020  1.400
 6X1  CAF   CAB   single    1.524  0.020  1.524
 6X1  CAB   CAE   aromatic  1.392  0.020  1.392
 6X1  NAC   CAG   single    1.355  0.020  1.355
 6X1  NAC   HNAC  single    0.860  0.020  1.020
 6X1  CAD   CAH   aromatic  1.385  0.020  1.385
 6X1  CAD   HAD   single    0.930  0.020  1.080
 6X1  CAE   CAI   aromatic  1.385  0.020  1.385
 6X1  CAE   HAE   single    0.930  0.020  1.080
 6X1  OAJ   CAF   deloc     1.263  0.020  1.263
 6X1  OAK   CAF   deloc     1.236  0.020  1.236
 6X1  NAL   CAG   single    1.381  0.020  1.381
 6X1  CAG   OAM   double    1.220  0.020  1.220
 6X1  CAI   CAH   aromatic  1.387  0.020  1.387
 6X1  CAH   HAH   single    0.930  0.020  1.080
 6X1  CAI   HAI   single    0.930  0.020  1.080
 6X1  NAL   CAN   single    1.384  0.020  1.384
 6X1  NAL   HNAL  single    0.860  0.020  1.020
 6X1  CAO   CAN   aromatic  1.400  0.020  1.400
 6X1  CAN   CAP   aromatic  1.397  0.020  1.397
 6X1  CAO   CAQ   aromatic  1.380  0.020  1.380
 6X1  CAO   HAO   single    0.930  0.020  1.080
 6X1  CAP   CAR   aromatic  1.385  0.020  1.385
 6X1  CAP   HAP   single    0.930  0.020  1.080
 6X1  CLAT  CAQ   single    1.730  0.020  1.730
 6X1  CAQ   CAS   aromatic  1.386  0.020  1.386
 6X1  CAS   CAR   aromatic  1.384  0.020  1.384
 6X1  CAR   CLAU  single    1.733  0.020  1.733
 6X1  CAS   HAS   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
 6X1  CAD   CAA  NAC  123.95  3.000
 6X1  CAD   CAA  CAB  119.30  3.000
 6X1  NAC   CAA  CAB  116.74  3.000
 6X1  CAF   CAB  CAE  117.98  3.000
 6X1  CAE   CAB  CAA  118.52  3.000
 6X1  CAF   CAB  CAA  123.50  3.000
 6X1  HNAC  NAC  CAG  122.04  3.000
 6X1  HNAC  NAC  CAA  108.85  3.000
 6X1  CAG   NAC  CAA  128.91  3.000
 6X1  HAD   CAD  CAH  119.29  3.000
 6X1  HAD   CAD  CAA  120.32  3.000
 6X1  CAH   CAD  CAA  120.39  3.000
 6X1  HAE   CAE  CAI  119.69  3.000
 6X1  HAE   CAE  CAB  118.17  3.000
 6X1  CAI   CAE  CAB  122.13  3.000
 6X1  OAK   CAF  OAJ  124.93  3.000
 6X1  OAK   CAF  CAB  117.59  3.000
 6X1  OAJ   CAF  CAB  117.49  3.000
 6X1  OAM   CAG  NAL  122.72  3.000
 6X1  OAM   CAG  NAC  125.86  3.000
 6X1  NAL   CAG  NAC  111.41  3.000
 6X1  HAH   CAH  CAI  120.22  3.000
 6X1  HAH   CAH  CAD  118.92  3.000
 6X1  CAI   CAH  CAD  120.85  3.000
 6X1  HAI   CAI  CAH  120.72  3.000
 6X1  HAI   CAI  CAE  120.49  3.000
 6X1  CAH   CAI  CAE  118.80  3.000
 6X1  HNAL  NAL  CAN  114.51  3.000
 6X1  HNAL  NAL  CAG  116.81  3.000
 6X1  CAN   NAL  CAG  128.64  3.000
 6X1  CAP   CAN  CAO  119.11  3.000
 6X1  CAP   CAN  NAL  124.58  3.000
 6X1  CAO   CAN  NAL  116.30  3.000
 6X1  HAO   CAO  CAQ  120.01  3.000
 6X1  HAO   CAO  CAN  120.11  3.000
 6X1  CAQ   CAO  CAN  119.87  3.000
 6X1  HAP   CAP  CAR  119.93  3.000
 6X1  HAP   CAP  CAN  121.35  3.000
 6X1  CAR   CAP  CAN  118.72  3.000
 6X1  CLAT  CAQ  CAS  118.83  3.000
 6X1  CAS   CAQ  CAO  122.33  3.000
 6X1  CLAT  CAQ  CAO  118.84  3.000
 6X1  CLAU  CAR  CAS  118.45  3.000
 6X1  CLAU  CAR  CAP  118.18  3.000
 6X1  CAS   CAR  CAP  123.37  3.000
 6X1  HAS   CAS  CAR  121.73  3.000
 6X1  HAS   CAS  CAQ  121.68  3.000
 6X1  CAR   CAS  CAQ  116.59  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
 6X1  CONST_01  CAI   CAE  CAB  CAA    0.00   0.0  0
 6X1  CONST_02  CAI   CAH  CAD  CAA    0.00   0.0  0
 6X1  CONST_03  CAH   CAD  CAA  CAB    0.00   0.0  0
 6X1  CONST_04  CAH   CAI  CAE  CAB    0.00   0.0  0
 6X1  CONST_05  CAE   CAB  CAA  CAD    0.00   0.0  0
 6X1  CONST_06  CAE   CAI  CAH  CAD    0.00   0.0  0
 6X1  CONST_07  CAS   CAQ  CAO  CAN    0.00   0.0  0
 6X1  CONST_08  CAS   CAR  CAP  CAN    0.00   0.0  0
 6X1  CONST_09  CAR   CAP  CAN  CAO    0.00   0.0  0
 6X1  CONST_10  CAR   CAS  CAQ  CAO    0.00   0.0  0
 6X1  CONST_11  CAQ   CAO  CAN  CAP    0.00   0.0  0
 6X1  CONST_12  CAQ   CAS  CAR  CAP    0.00   0.0  0
 6X1  CONST_13  CAE   CAB  CAA  NAC  180.00   0.0  0
 6X1  CONST_14  CAH   CAD  CAA  NAC  180.00   0.0  0
 6X1  CONST_15  CAF   CAB  CAA  CAD  180.00   0.0  0
 6X1  CONST_16  CAI   CAE  CAB  CAF  180.00   0.0  0
 6X1  CONST_17  CAQ   CAO  CAN  NAL  180.00   0.0  0
 6X1  CONST_18  CAR   CAP  CAN  NAL  180.00   0.0  0
 6X1  CONST_19  CLAT  CAQ  CAO  CAN  180.00   0.0  0
 6X1  CONST_20  CLAU  CAR  CAP  CAN  180.00   0.0  0
 6X1  CONST_21  CLAU  CAR  CAS  CAQ  180.00   0.0  0
 6X1  CONST_22  CLAT  CAQ  CAS  CAR  180.00   0.0  0
 6X1  CONST_23  HAE   CAE  CAB  CAA  180.00   0.0  0
 6X1  CONST_24  HAH   CAH  CAD  CAA  180.00   0.0  0
 6X1  CONST_25  HAD   CAD  CAA  CAB  180.00   0.0  0
 6X1  CONST_26  HAI   CAI  CAE  CAB  180.00   0.0  0
 6X1  CONST_27  HAP   CAP  CAN  CAO  180.00   0.0  0
 6X1  CONST_28  HAS   CAS  CAQ  CAO  180.00   0.0  0
 6X1  CONST_29  HAO   CAO  CAN  CAP  180.00   0.0  0
 6X1  CONST_30  CAG   NAC  CAA  CAB  180.00   0.0  0
 6X1  CONST_31  CAG   NAC  CAA  CAD    0.00   0.0  0
 6X1  CONST_32  CAO   CAN  NAL  CAG  180.00   0.0  0
 6X1  CONST_33  CAP   CAN  NAL  CAG    0.00   0.0  0
 6X1  CONST_34  HNAC  NAC  CAA  CAB    0.00   0.0  0
 6X1  CONST_35  HNAL  NAL  CAN  CAO    0.00   0.0  0
 6X1  CONST_36  OAM   CAG  NAC  CAA    0.00   0.0  0
 6X1  CONST_37  CAN   NAL  CAG  OAM    0.00   0.0  0
 6X1  CONST_38  NAL   CAG  NAC  CAA  180.00   0.0  0
 6X1  CONST_39  CAN   NAL  CAG  NAC  180.00   0.0  0
 6X1  Var_01    OAJ   CAF  CAB  CAA    0.53  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
 6X1  plan-1  CAA   0.020
 6X1  plan-1  CAB   0.020
 6X1  plan-1  NAC   0.020
 6X1  plan-1  CAD   0.020
 6X1  plan-1  CAE   0.020
 6X1  plan-1  CAF   0.020
 6X1  plan-1  CAH   0.020
 6X1  plan-1  CAI   0.020
 6X1  plan-1  HAD   0.020
 6X1  plan-1  HAE   0.020
 6X1  plan-1  HAH   0.020
 6X1  plan-1  HAI   0.020
 6X1  plan-2  NAL   0.020
 6X1  plan-2  CAN   0.020
 6X1  plan-2  CAO   0.020
 6X1  plan-2  CAP   0.020
 6X1  plan-2  CAQ   0.020
 6X1  plan-2  CAR   0.020
 6X1  plan-2  CAS   0.020
 6X1  plan-2  CLAT  0.020
 6X1  plan-2  CLAU  0.020
 6X1  plan-2  HAO   0.020
 6X1  plan-2  HAP   0.020
 6X1  plan-2  HAS   0.020
 6X1  plan-3  CAA   0.020
 6X1  plan-3  NAC   0.020
 6X1  plan-3  CAG   0.020
 6X1  plan-3  NAL   0.020
 6X1  plan-3  OAM   0.020
 6X1  plan-3  CAN   0.020
 6X1  plan-3  HNAC  0.020
 6X1  plan-3  HNAL  0.020
 6X1  plan-4  CAB   0.020
 6X1  plan-4  CAF   0.020
 6X1  plan-4  OAJ   0.020
 6X1  plan-4  OAK   0.020

