# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 16:17:16 2021
#   Inital geometry file: a 56 line input string
#   Ligand name: 2-chloranyl-3-(4~{H}-1,2,4-triazol-3-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(c1Cl)c2[nH]cnn2
#
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
 N3W  N3W  2-chloranyl-3-(4~{H}-1,2,4-triazol-3-yl)aniline  ligand  20  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N3W
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
 N3W  CL1  CL  CL    0  -0.114   0.7065  18.2368  -16.0724
 N3W  CAD  C   CR6   0  -0.182   0.1470  17.8506  -14.4776
 N3W  CAE  C   CR6   0   0.404   0.0340  16.4935  -14.1408
 N3W  NAM  N   NH2   0  -0.852   0.3635  15.5000  -15.0223
 N3W  CAF  C   CR16  0  -0.335  -0.3728  16.1843  -12.8361
 N3W  CAA  C   CR16  0  -0.230  -0.6374  17.1785  -11.9156
 N3W  CAB  C   CR16  0  -0.343  -0.5219  18.5150  -12.2656
 N3W  CAC  C   CR6   0   0.118  -0.1312  18.8603  -13.5574
 N3W  CAG  C   CR5   0   0.380  -0.0279  20.2808  -13.8969
 N3W  NAK  N   NR15  0  -0.595   0.5425  21.1941  -13.0752
 N3W  CAJ  C   CR15  0   0.069   0.3926  22.3794  -13.6964
 N3W  NAI  N   N     0  -0.324  -0.2341  22.2101  -14.8255
 N3W  NAH  N   N     0  -0.314  -0.5004  20.8887  -14.9522
 N3W  H1   H   HNH2  0   0.390   0.0345  14.5786  -14.7845
 N3W  H2   H   HNH2  0   0.384   0.2777  15.7014  -16.0050
 N3W  H3   H   HCR6  0   0.273  -0.4735  15.1432  -12.5547
 N3W  H4   H   HCR6  0   0.266  -0.9515  16.9086  -10.9164
 N3W  H5   H   HCR6  0   0.264  -0.7558  19.2884  -11.5460
 N3W  H6   H   HNR5  0   0.438   1.0155  21.0224  -12.2005
 N3W  H7   H   HCR5  0   0.302   0.7530  23.3133  -13.2969

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
 N3W  CL1  CAD  single    1.734  0.020  1.734
 N3W  NAM  CAE  single    1.368  0.020  1.368
 N3W  NAH  NAI  aromatic  1.354  0.020  1.354
 N3W  NAH  CAG  aromatic  1.306  0.020  1.306
 N3W  NAI  CAJ  aromatic  1.302  0.020  1.302
 N3W  CAD  CAE  aromatic  1.403  0.020  1.403
 N3W  CAD  CAC  aromatic  1.394  0.020  1.394
 N3W  CAE  CAF  aromatic  1.401  0.020  1.401
 N3W  CAG  CAC  single    1.464  0.020  1.464
 N3W  CAG  NAK  aromatic  1.354  0.020  1.354
 N3W  CAC  CAB  aromatic  1.393  0.020  1.393
 N3W  CAJ  NAK  aromatic  1.347  0.020  1.347
 N3W  CAF  CAA  aromatic  1.380  0.020  1.380
 N3W  CAB  CAA  aromatic  1.386  0.020  1.386
 N3W  NAM  H1   single    0.890  0.020  1.040
 N3W  NAM  H2   single    0.890  0.020  1.040
 N3W  CAF  H3   single    0.930  0.020  1.080
 N3W  CAA  H4   single    0.930  0.020  1.080
 N3W  CAB  H5   single    0.930  0.020  1.080
 N3W  NAK  H6   single    0.860  0.020  1.020
 N3W  CAJ  H7   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
 N3W  CAC  CAD  CAE  121.74  3.000
 N3W  CAC  CAD  CL1  120.68  3.000
 N3W  CAE  CAD  CL1  117.54  3.000
 N3W  CAF  CAE  NAM  120.63  3.000
 N3W  CAF  CAE  CAD  117.41  3.000
 N3W  NAM  CAE  CAD  121.89  3.000
 N3W  H2   NAM  H1   112.69  3.000
 N3W  H2   NAM  CAE  117.58  3.000
 N3W  H1   NAM  CAE  115.69  3.000
 N3W  H3   CAF  CAA  120.08  3.000
 N3W  H3   CAF  CAE  118.75  3.000
 N3W  CAA  CAF  CAE  121.17  3.000
 N3W  H4   CAA  CAB  119.86  3.000
 N3W  H4   CAA  CAF  119.47  3.000
 N3W  CAB  CAA  CAF  120.67  3.000
 N3W  H5   CAB  CAC  120.01  3.000
 N3W  H5   CAB  CAA  120.21  3.000
 N3W  CAC  CAB  CAA  119.76  3.000
 N3W  CAG  CAC  CAB  118.37  3.000
 N3W  CAB  CAC  CAD  119.24  3.000
 N3W  CAG  CAC  CAD  122.38  3.000
 N3W  NAH  CAG  NAK  109.19  3.000
 N3W  NAK  CAG  CAC  122.90  3.000
 N3W  NAH  CAG  CAC  127.83  3.000
 N3W  H6   NAK  CAJ  126.99  3.000
 N3W  H6   NAK  CAG  127.49  3.000
 N3W  CAJ  NAK  CAG  105.47  3.000
 N3W  H7   CAJ  NAI  126.50  3.000
 N3W  H7   CAJ  NAK  123.68  3.000
 N3W  NAI  CAJ  NAK  109.82  3.000
 N3W  NAH  NAI  CAJ  107.61  3.000
 N3W  NAI  NAH  CAG  107.91  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
 N3W  CONST_01  CAA  CAF  CAE  CAD    0.00  0.0  0
 N3W  CONST_04  CAA  CAB  CAC  CAD    0.00  0.0  0
 N3W  CONST_05  CAG  CAC  CAD  CAE  180.00  0.0  0
 N3W  CONST_06  CAB  CAC  CAD  CAE    0.00  0.0  0
 N3W  CONST_07  CAB  CAA  CAF  CAE    0.00  0.0  0
 N3W  CONST_08  CAC  CAD  CAE  CAF    0.00  0.0  0
 N3W  CONST_09  CAC  CAB  CAA  CAF    0.00  0.0  0
 N3W  CONST_10  CAG  CAC  CAB  CAA  180.00  0.0  0
 N3W  CONST_13  NAI  NAH  CAG  CAC  180.00  0.0  0
 N3W  CONST_14  CAJ  NAK  CAG  CAC  180.00  0.0  0
 N3W  CONST_15  CAJ  NAI  NAH  CAG    0.00  0.0  0
 N3W  CONST_16  NAI  CAJ  NAK  CAG    0.00  0.0  0
 N3W  CONST_17  NAI  NAH  CAG  NAK    0.00  0.0  0
 N3W  CONST_18  NAH  NAI  CAJ  NAK    0.00  0.0  0
 N3W  CONST_19  NAH  CAG  NAK  CAJ    0.00  0.0  0
 N3W  CONST_20  CAF  CAE  CAD  CL1  180.00  0.0  0
 N3W  CONST_21  CAG  CAC  CAD  CL1    0.00  0.0  0
 N3W  CONST_22  CAB  CAC  CAD  CL1  180.00  0.0  0
 N3W  CONST_23  CAC  CAD  CAE  NAM  180.00  0.0  0
 N3W  CONST_24  CAA  CAF  CAE  NAM  180.00  0.0  0
 N3W  CONST_25  H3   CAF  CAE  CAD  180.00  0.0  0
 N3W  CONST_26  H5   CAB  CAC  CAD  180.00  0.0  0
 N3W  CONST_27  H4   CAA  CAF  CAE  180.00  0.0  0
 N3W  CONST_28  H6   NAK  CAG  CAC    0.00  0.0  0
 N3W  CONST_29  H7   CAJ  NAK  CAG  180.00  0.0  0
 N3W  CONST_30  H1   NAM  CAE  CAD  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
 N3W  plan-1  CAC  0.020
 N3W  plan-1  CAG  0.020
 N3W  plan-1  NAK  0.020
 N3W  plan-1  CAJ  0.020
 N3W  plan-1  NAI  0.020
 N3W  plan-1  NAH  0.020
 N3W  plan-1  H6   0.020
 N3W  plan-1  H7   0.020
 N3W  plan-2  CL1  0.020
 N3W  plan-2  CAD  0.020
 N3W  plan-2  CAE  0.020
 N3W  plan-2  NAM  0.020
 N3W  plan-2  CAF  0.020
 N3W  plan-2  CAA  0.020
 N3W  plan-2  CAB  0.020
 N3W  plan-2  CAC  0.020
 N3W  plan-2  CAG  0.020
 N3W  plan-2  H3   0.020
 N3W  plan-2  H4   0.020
 N3W  plan-2  H5   0.020
 N3W  plan-3  CAE  0.020
 N3W  plan-3  NAM  0.020
 N3W  plan-3  H1   0.020
 N3W  plan-3  H2   0.020

