# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 22:13:41 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-(1H-pyrrol-1-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)n2cccc2
#
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
 SNU  SNU  4-(1H-pyrrol-1-yl)aniline  ligand  22  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SNU
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
 SNU  CAF   C  CR16  0  -0.297  -0.6644   1.1208  -0.3508
 SNU  CAD   C  CR16  0  -0.319  -2.0482   1.1309  -0.3489
 SNU  CAJ   C  CR6   0   0.300  -2.7780  -0.0212  -0.0329
 SNU  NAA   N  NH2   0  -0.859  -4.1547  -0.0290  -0.0949
 SNU  CAE   C  CR16  0  -0.320  -2.0614  -1.1780   0.2948
 SNU  CAG   C  CR16  0  -0.296  -0.6776  -1.1792   0.3135
 SNU  CAK   C  CR6   0   0.324   0.0361  -0.0324  -0.0152
 SNU  NAL   N  NR5   0  -0.516   1.4479  -0.0379  -0.0054
 SNU  CAH   C  CR15  0  -0.071   2.2407  -1.0542  -0.4633
 SNU  CAB   C  CR15  0  -0.367   3.5503  -0.6915  -0.2871
 SNU  CAC   C  CR15  0  -0.368   3.5515   0.5998   0.3019
 SNU  CAI   C  CR15  0  -0.071   2.2426   0.9724   0.4621
 SNU  HAF   H  HCR6  0   0.269  -0.1317   2.0218  -0.6280
 SNU  HAD   H  HCR6  0   0.262  -2.5709   2.0418  -0.6146
 SNU  HNAA  H  HNH2  0   0.380  -4.6025   0.8635   0.0389
 SNU  HNAB  H  HNH2  0   0.379  -4.6110  -0.7559   0.4331
 SNU  HAE   H  HCR6  0   0.262  -2.5942  -2.0841   0.5568
 SNU  HAG   H  HCR6  0   0.269  -0.1558  -2.0828   0.6031
 SNU  HAH   H  HCR5  0   0.277   1.8117  -1.9411  -0.9001
 SNU  HAB   H  HCR5  0   0.243   4.4104  -1.2841  -0.5563
 SNU  HAC   H  HCR5  0   0.243   4.4127   1.1858   0.5822
 SNU  HAI   H  HCR5  0   0.277   1.8145   1.8623   0.8936

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
 SNU  CAD  CAF   aromatic  1.384  0.020  1.384
 SNU  CAF  CAK   aromatic  1.390  0.020  1.390
 SNU  CAF  HAF   single    0.930  0.020  1.080
 SNU  CAD  CAJ   aromatic  1.400  0.020  1.400
 SNU  CAD  HAD   single    0.930  0.020  1.080
 SNU  NAA  CAJ   single    1.378  0.020  1.378
 SNU  CAJ  CAE   aromatic  1.400  0.020  1.400
 SNU  NAA  HNAA  single    0.890  0.020  1.040
 SNU  NAA  HNAB  single    0.890  0.020  1.040
 SNU  CAE  CAG   aromatic  1.384  0.020  1.384
 SNU  CAE  HAE   single    0.930  0.020  1.080
 SNU  CAK  CAG   aromatic  1.390  0.020  1.390
 SNU  CAG  HAG   single    0.930  0.020  1.080
 SNU  CAK  NAL   single    1.412  0.020  1.412
 SNU  CAI  NAL   aromatic  1.368  0.020  1.368
 SNU  NAL  CAH   aromatic  1.368  0.020  1.368
 SNU  CAB  CAH   aromatic  1.370  0.020  1.370
 SNU  CAH  HAH   single    0.930  0.020  1.080
 SNU  CAC  CAB   aromatic  1.419  0.020  1.419
 SNU  CAB  HAB   single    0.930  0.020  1.080
 SNU  CAI  CAC   aromatic  1.370  0.020  1.370
 SNU  CAC  HAC   single    0.930  0.020  1.080
 SNU  CAI  HAI   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
 SNU  HAF   CAF  CAK   120.27  3.000
 SNU  HAF   CAF  CAD   119.10  3.000
 SNU  CAK   CAF  CAD   120.64  3.000
 SNU  HAD   CAD  CAJ   119.72  3.000
 SNU  HAD   CAD  CAF   119.23  3.000
 SNU  CAJ   CAD  CAF   121.04  3.000
 SNU  CAE   CAJ  NAA   121.15  3.000
 SNU  CAE   CAJ  CAD   117.78  3.000
 SNU  NAA   CAJ  CAD   121.02  3.000
 SNU  HNAB  NAA  HNAA  111.61  3.000
 SNU  HNAB  NAA  CAJ   115.65  3.000
 SNU  HNAA  NAA  CAJ   115.66  3.000
 SNU  HAE   CAE  CAG   119.20  3.000
 SNU  HAE   CAE  CAJ   119.74  3.000
 SNU  CAG   CAE  CAJ   121.05  3.000
 SNU  HAG   CAG  CAK   120.28  3.000
 SNU  HAG   CAG  CAE   119.09  3.000
 SNU  CAK   CAG  CAE   120.62  3.000
 SNU  NAL   CAK  CAG   120.57  3.000
 SNU  NAL   CAK  CAF   120.58  3.000
 SNU  CAG   CAK  CAF   118.86  3.000
 SNU  CAI   NAL  CAH   109.06  3.000
 SNU  CAH   NAL  CAK   125.46  3.000
 SNU  CAI   NAL  CAK   125.48  3.000
 SNU  HAH   CAH  CAB   130.57  3.000
 SNU  HAH   CAH  NAL   121.09  3.000
 SNU  CAB   CAH  NAL   108.31  3.000
 SNU  HAB   CAB  CAC   127.07  3.000
 SNU  HAB   CAB  CAH   125.77  3.000
 SNU  CAC   CAB  CAH   107.15  3.000
 SNU  HAC   CAC  CAI   125.76  3.000
 SNU  HAC   CAC  CAB   127.07  3.000
 SNU  CAI   CAC  CAB   107.17  3.000
 SNU  HAI   CAI  CAC   130.60  3.000
 SNU  HAI   CAI  NAL   121.07  3.000
 SNU  CAC   CAI  NAL   108.31  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
 SNU  CONST_01  CAE  CAJ  CAD  CAF    0.00  0.0  0
 SNU  CONST_02  CAE  CAG  CAK  CAF    0.00  0.0  0
 SNU  CONST_05  CAG  CAK  CAF  CAD    0.00  0.0  0
 SNU  CONST_06  NAL  CAK  CAF  CAD  180.00  0.0  0
 SNU  CONST_07  CAG  CAE  CAJ  CAD    0.00  0.0  0
 SNU  CONST_08  CAK  CAF  CAD  CAJ    0.00  0.0  0
 SNU  CONST_09  CAK  CAG  CAE  CAJ    0.00  0.0  0
 SNU  CONST_10  NAL  CAK  CAG  CAE  180.00  0.0  0
 SNU  CONST_13  CAC  CAI  NAL  CAK  180.00  0.0  0
 SNU  CONST_14  CAB  CAH  NAL  CAK  180.00  0.0  0
 SNU  CONST_15  CAB  CAC  CAI  NAL    0.00  0.0  0
 SNU  CONST_16  CAC  CAB  CAH  NAL    0.00  0.0  0
 SNU  CONST_17  CAC  CAI  NAL  CAH    0.00  0.0  0
 SNU  CONST_18  CAI  CAC  CAB  CAH    0.00  0.0  0
 SNU  CONST_19  CAI  NAL  CAH  CAB    0.00  0.0  0
 SNU  CONST_20  NAA  CAJ  CAD  CAF  180.00  0.0  0
 SNU  CONST_21  CAG  CAE  CAJ  NAA  180.00  0.0  0
 SNU  CONST_22  HAG  CAG  CAK  CAF  180.00  0.0  0
 SNU  CONST_23  HAE  CAE  CAJ  CAD  180.00  0.0  0
 SNU  CONST_24  HAF  CAF  CAD  CAJ  180.00  0.0  0
 SNU  CONST_25  HAD  CAD  CAJ  CAE  180.00  0.0  0
 SNU  CONST_26  HAI  CAI  NAL  CAK    0.00  0.0  0
 SNU  CONST_27  HAH  CAH  NAL  CAK    0.00  0.0  0
 SNU  CONST_28  HAC  CAC  CAI  NAL  180.00  0.0  0
 SNU  CONST_29  HAB  CAB  CAH  NAL  180.00  0.0  0

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
 SNU  plan-1  CAK   0.020
 SNU  plan-1  NAL   0.020
 SNU  plan-1  CAH   0.020
 SNU  plan-1  CAB   0.020
 SNU  plan-1  CAC   0.020
 SNU  plan-1  CAI   0.020
 SNU  plan-1  HAH   0.020
 SNU  plan-1  HAB   0.020
 SNU  plan-1  HAC   0.020
 SNU  plan-1  HAI   0.020
 SNU  plan-2  CAF   0.020
 SNU  plan-2  CAD   0.020
 SNU  plan-2  CAJ   0.020
 SNU  plan-2  NAA   0.020
 SNU  plan-2  CAE   0.020
 SNU  plan-2  CAG   0.020
 SNU  plan-2  CAK   0.020
 SNU  plan-2  NAL   0.020
 SNU  plan-2  HAF   0.020
 SNU  plan-2  HAD   0.020
 SNU  plan-2  HAE   0.020
 SNU  plan-2  HAG   0.020
 SNU  plan-3  CAJ   0.020
 SNU  plan-3  NAA   0.020
 SNU  plan-3  HNAA  0.020
 SNU  plan-3  HNAB  0.020

