# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:50:49 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-[(1E)-3-(4-carbamimidoylphenyl)triaz-1-en-1-yl]benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)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
 BRN  BRN  4-[(1E)-3-(4-carbamimidoylphenyl)triaz-1-en-1-yl]benzenecarboximidamide  ligand  36  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BRN
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
 BRN  C1    C  CR6   0   0.401  -0.8606   0.1395   2.3031
 BRN  C2    C  CR16  0  -0.325  -1.6306   0.2429   3.4618
 BRN  C3    C  CR16  0  -0.279  -1.0331   0.1384   4.7031
 BRN  C4    C  CR6   0  -0.011   0.3408  -0.0608   4.8259
 BRN  C5    C  CR16  0  -0.270   1.0995  -0.1513   3.6595
 BRN  C6    C  CR16  0  -0.311   0.5159  -0.0603   2.4085
 BRN  C7    C  C     0   0.329   0.9612  -0.1901   6.1714
 BRN  NA    N  N     0  -0.643   0.3931  -0.7198   7.1872
 BRN  NB    N  NH2   0  -0.805   2.2438   0.2666   6.2612
 BRN  N1    N  NH1   0  -0.526  -1.5030   0.2382   1.0811
 BRN  N     N  N     0  -0.005  -0.8461   0.1355  -0.0451
 BRN  N1'   N  N     0  -0.316  -1.5642   0.2202  -1.0588
 BRN  C1'   C  CR6   0   0.211  -0.8693   0.1084  -2.2707
 BRN  C2'   C  CR16  0  -0.288  -1.6475   0.1859  -3.4246
 BRN  C3'   C  CR16  0  -0.263  -1.0691   0.0869  -4.6773
 BRN  C4'   C  CR6   0   0.035   0.3065  -0.0805  -4.8118
 BRN  C5'   C  CR16  0  -0.279   1.0832  -0.1634  -3.6544
 BRN  C6'   C  CR16  0  -0.275   0.5096  -0.0739  -2.3994
 BRN  C7'   C  C     0   0.332   0.9083  -0.1752  -6.1688
 BRN  NA'   N  N     0  -0.650   0.1845  -0.6003  -7.1323
 BRN  NB'   N  NH2   0  -0.821   2.2293   0.1674  -6.2457
 BRN  H2    H  HCR6  0   0.277  -2.6988   0.4064   3.3905
 BRN  H3    H  HCR6  0   0.266  -1.6523   0.2328   5.5863
 BRN  H5    H  HCR6  0   0.267   2.1674  -0.3176   3.7175
 BRN  H6    H  HCR6  0   0.281   1.1295  -0.1492   1.5237
 BRN  HA    H  H     0   0.331  -0.5066  -1.1102   6.9326
 BRN  HB1   H  HNH2  0   0.383   2.6296   0.3105   7.1913
 BRN  HB2   H  HNH2  0   0.391   2.5179   1.0336   5.6699
 BRN  HN1   H  HNH1  0   0.403  -2.5110   0.3618   1.0442
 BRN  H2'   H  HCR6  0   0.261  -2.7163   0.3263  -3.3276
 BRN  H3'   H  HCR6  0   0.258  -1.6878   0.1505  -5.5619
 BRN  H5'   H  HCR6  0   0.262   2.1520  -0.3193  -3.7228
 BRN  H6'   H  HCR6  0   0.270   1.1379  -0.1493  -1.5228
 BRN  HA'   H  H     0   0.324   0.6980  -0.5854  -8.0095
 BRN  HB'1  H  HNH2  0   0.391   2.6216   0.2690  -7.1686
 BRN  HB'2  H  HNH2  0   0.394   2.5822   0.8447  -5.5892

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
 BRN  C1   C2    aromatic  1.395  0.020  1.395
 BRN  C1   C6    aromatic  1.395  0.020  1.395
 BRN  C1   N1    single    1.384  0.020  1.384
 BRN  C2   C3    aromatic  1.382  0.020  1.382
 BRN  C2   H2    single    0.930  0.020  1.080
 BRN  C3   C4    aromatic  1.394  0.020  1.394
 BRN  C3   H3    single    0.930  0.020  1.080
 BRN  C4   C5    aromatic  1.394  0.020  1.394
 BRN  C4   C7    single    1.487  0.020  1.487
 BRN  C5   C6    aromatic  1.383  0.020  1.383
 BRN  C5   H5    single    0.930  0.020  1.080
 BRN  C6   H6    single    0.930  0.020  1.080
 BRN  C7   NA    double    1.279  0.020  1.279
 BRN  C7   NB    single    1.364  0.020  1.364
 BRN  NA   HA    single    0.890  0.020  1.040
 BRN  NB   HB1   single    0.890  0.020  1.040
 BRN  NB   HB2   single    0.890  0.020  1.040
 BRN  N1   N     single    1.308  0.020  1.308
 BRN  N1   HN1   single    0.860  0.020  1.020
 BRN  N    N1'   double    1.245  0.020  1.245
 BRN  N1'  C1'   single    1.401  0.020  1.401
 BRN  C1'  C2'   aromatic  1.394  0.020  1.394
 BRN  C1'  C6'   aromatic  1.397  0.020  1.397
 BRN  C2'  C3'   aromatic  1.383  0.020  1.383
 BRN  C2'  H2'   single    0.930  0.020  1.080
 BRN  C3'  C4'   aromatic  1.392  0.020  1.392
 BRN  C3'  H3'   single    0.930  0.020  1.080
 BRN  C4'  C5'   aromatic  1.396  0.020  1.396
 BRN  C4'  C7'   single    1.488  0.020  1.488
 BRN  C5'  C6'   aromatic  1.383  0.020  1.383
 BRN  C5'  H5'   single    0.930  0.020  1.080
 BRN  C6'  H6'   single    0.930  0.020  1.080
 BRN  C7'  NA'   double    1.278  0.020  1.278
 BRN  C7'  NB'   single    1.367  0.020  1.367
 BRN  NA'  HA'   single    0.890  0.020  1.040
 BRN  NB'  HB'1  single    0.890  0.020  1.040
 BRN  NB'  HB'2  single    0.890  0.020  1.040

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
 BRN  N1    C1   C6    122.34  3.000
 BRN  N1    C1   C2    118.16  3.000
 BRN  C6    C1   C2    119.51  3.000
 BRN  H2    C2   C3    119.81  3.000
 BRN  H2    C2   C1    120.06  3.000
 BRN  C3    C2   C1    120.13  3.000
 BRN  H3    C3   C4    120.29  3.000
 BRN  H3    C3   C2    118.62  3.000
 BRN  C4    C3   C2    121.08  3.000
 BRN  C7    C4   C5    121.61  3.000
 BRN  C7    C4   C3    120.22  3.000
 BRN  C5    C4   C3    118.17  3.000
 BRN  H5    C5   C6    118.35  3.000
 BRN  H5    C5   C4    120.14  3.000
 BRN  C6    C5   C4    121.50  3.000
 BRN  H6    C6   C5    119.70  3.000
 BRN  H6    C6   C1    120.69  3.000
 BRN  C5    C6   C1    119.61  3.000
 BRN  NB    C7   NA    120.27  3.000
 BRN  NB    C7   C4    114.99  3.000
 BRN  NA    C7   C4    124.70  3.000
 BRN  HA    NA   C7    110.76  3.000
 BRN  HB2   NB   HB1   113.87  3.000
 BRN  HB2   NB   C7    118.19  3.000
 BRN  HB1   NB   C7    115.79  3.000
 BRN  HN1   N1   N     118.46  3.000
 BRN  HN1   N1   C1    120.07  3.000
 BRN  N     N1   C1    121.44  3.000
 BRN  N1'   N    N1    113.96  3.000
 BRN  C1'   N1'  N     114.37  3.000
 BRN  C6'   C1'  C2'   118.82  3.000
 BRN  C6'   C1'  N1'   125.42  3.000
 BRN  C2'   C1'  N1'   115.76  3.000
 BRN  H2'   C2'  C3'   120.22  3.000
 BRN  H2'   C2'  C1'   118.97  3.000
 BRN  C3'   C2'  C1'   120.82  3.000
 BRN  H3'   C3'  C4'   119.57  3.000
 BRN  H3'   C3'  C2'   119.82  3.000
 BRN  C4'   C3'  C2'   120.61  3.000
 BRN  C7'   C4'  C5'   121.83  3.000
 BRN  C7'   C4'  C3'   119.70  3.000
 BRN  C5'   C4'  C3'   118.47  3.000
 BRN  H5'   C5'  C6'   118.45  3.000
 BRN  H5'   C5'  C4'   120.36  3.000
 BRN  C6'   C5'  C4'   121.18  3.000
 BRN  H6'   C6'  C5'   119.36  3.000
 BRN  H6'   C6'  C1'   120.53  3.000
 BRN  C5'   C6'  C1'   120.10  3.000
 BRN  NB'   C7'  NA'   126.04  3.000
 BRN  NB'   C7'  C4'   115.24  3.000
 BRN  NA'   C7'  C4'   118.68  3.000
 BRN  HA'   NA'  C7'   111.08  3.000
 BRN  HB'2  NB'  HB'1  113.12  3.000
 BRN  HB'2  NB'  C7'   118.07  3.000
 BRN  HB'1  NB'  C7'   116.93  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
 BRN  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 BRN  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 BRN  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 BRN  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 BRN  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 BRN  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 BRN  CONST_07  C4'   C3'  C2'  C1'    0.00   0.0  0
 BRN  CONST_08  C4'   C5'  C6'  C1'    0.00   0.0  0
 BRN  CONST_09  C5'   C6'  C1'  C2'    0.00   0.0  0
 BRN  CONST_10  C5'   C4'  C3'  C2'    0.00   0.0  0
 BRN  CONST_11  C6'   C1'  C2'  C3'    0.00   0.0  0
 BRN  CONST_12  C6'   C5'  C4'  C3'    0.00   0.0  0
 BRN  CONST_13  C7    C4   C3   C2   180.00   0.0  0
 BRN  CONST_14  N1    C1   C2   C3   180.00   0.0  0
 BRN  CONST_15  N1    C1   C6   C5   180.00   0.0  0
 BRN  CONST_16  C7    C4   C5   C6   180.00   0.0  0
 BRN  CONST_17  C3'   C2'  C1'  N1'  180.00   0.0  0
 BRN  CONST_18  C5'   C6'  C1'  N1'  180.00   0.0  0
 BRN  CONST_19  C7'   C4'  C3'  C2'  180.00   0.0  0
 BRN  CONST_20  C7'   C4'  C5'  C6'  180.00   0.0  0
 BRN  CONST_21  H3    C3   C2   C1   180.00   0.0  0
 BRN  CONST_22  H5    C5   C6   C1   180.00   0.0  0
 BRN  CONST_23  H6    C6   C1   C2   180.00   0.0  0
 BRN  CONST_24  H2    C2   C3   C4   180.00   0.0  0
 BRN  CONST_25  H3'   C3'  C2'  C1'  180.00   0.0  0
 BRN  CONST_26  H5'   C5'  C6'  C1'  180.00   0.0  0
 BRN  CONST_27  H6'   C6'  C1'  C2'  180.00   0.0  0
 BRN  CONST_28  H2'   C2'  C3'  C4'  180.00   0.0  0
 BRN  CONST_29  C2'   C1'  N1'  N    180.00   0.0  0
 BRN  CONST_30  C6'   C1'  N1'  N      0.00   0.0  0
 BRN  CONST_31  N     N1   C1   C2   180.00   0.0  0
 BRN  CONST_32  N     N1   C1   C6     0.00   0.0  0
 BRN  CONST_33  HN1   N1   C1   C2     0.00   0.0  0
 BRN  CONST_34  N1'   N    N1   C1   180.00   0.0  0
 BRN  CONST_35  HA    NA   C7   C4     0.00   0.0  0
 BRN  CONST_36  HB1   NB   C7   C4   180.00   0.0  0
 BRN  CONST_38  HA'   NA'  C7'  C4'  180.00   0.0  0
 BRN  CONST_39  HB'1  NB'  C7'  C4'  180.00   0.0  0
 BRN  Var_01    NA    C7   C4   C3    33.06  30.0  2
 BRN  Var_02    NA'   C7'  C4'  C3'  -26.05  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
 BRN  plan-1  C1    0.020
 BRN  plan-1  C2    0.020
 BRN  plan-1  C3    0.020
 BRN  plan-1  C4    0.020
 BRN  plan-1  C5    0.020
 BRN  plan-1  C6    0.020
 BRN  plan-1  C7    0.020
 BRN  plan-1  N1    0.020
 BRN  plan-1  H2    0.020
 BRN  plan-1  H3    0.020
 BRN  plan-1  H5    0.020
 BRN  plan-1  H6    0.020
 BRN  plan-2  N1    0.020
 BRN  plan-2  N     0.020
 BRN  plan-2  N1'   0.020
 BRN  plan-2  C1'   0.020
 BRN  plan-2  C2'   0.020
 BRN  plan-2  C3'   0.020
 BRN  plan-2  C4'   0.020
 BRN  plan-2  C5'   0.020
 BRN  plan-2  C6'   0.020
 BRN  plan-2  C7'   0.020
 BRN  plan-2  H2'   0.020
 BRN  plan-2  H3'   0.020
 BRN  plan-2  H5'   0.020
 BRN  plan-2  H6'   0.020
 BRN  plan-3  C1    0.020
 BRN  plan-3  N1    0.020
 BRN  plan-3  N     0.020
 BRN  plan-3  HN1   0.020
 BRN  plan-4  C4    0.020
 BRN  plan-4  C7    0.020
 BRN  plan-4  NA    0.020
 BRN  plan-4  NB    0.020
 BRN  plan-4  HA    0.020
 BRN  plan-4  HB1   0.020
 BRN  plan-4  HB2   0.020
 BRN  plan-5  C4'   0.020
 BRN  plan-5  C7'   0.020
 BRN  plan-5  NA'   0.020
 BRN  plan-5  NB'   0.020
 BRN  plan-5  HA'   0.020
 BRN  plan-5  HB'1  0.020
 BRN  plan-5  HB'2  0.020

