# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:30:34 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: (3-{(E)-[3-(aminomethyl)phenyl]diazenyl}phenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cccc(c1)N=Nc2cccc(CC(O)=O)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
 EAB  EAB  '(3-{(E)-[3-(aminomethyl)phenyl]diazenyl}phenyl)acetic acid'  ligand  34  20  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EAB
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
 EAB  N    N  NH2    0  -0.792  17.9315  4.7051   0.0496
 EAB  CA   C  CH2    0  -0.350  17.6099  5.0624  -1.3215
 EAB  CB   C  C      0   0.118  16.7935  3.9890  -1.9960
 EAB  CG2  C  C1     0  -0.282  17.1527  2.6433  -1.8703
 EAB  CD2  C  C1     0  -0.234  16.4210  1.6540  -2.5064
 EAB  CE   C  C1     0  -0.297  15.3152  1.9914  -3.2749
 EAB  CD1  C  C      0   0.239  14.9453  3.3250  -3.4047
 EAB  CG1  C  C1     0  -0.338  15.6872  4.3196  -2.7601
 EAB  NG   N  N      0  -0.266  13.8075  3.5618  -4.1977
 EAB  NI   N  N      0  -0.267  13.4780  4.7496  -4.3163
 EAB  CI   C  CR6    0   0.235  12.3371  4.9863  -5.1044
 EAB  CJ2  C  CR16   0  -0.295  11.6033  3.9924  -5.7604
 EAB  CK2  C  CR16   0  -0.232  10.4984  4.3597  -6.5023
 EAB  CL   C  CR16   0  -0.314  10.1185  5.6981  -6.5938
 EAB  CK1  C  CR6    0   0.177  10.8366  6.6971  -5.9465
 EAB  CJ1  C  CR16   0  -0.329  11.9517  6.3180  -5.2021
 EAB  CM   C  CH2    0  -0.689  10.4205  8.1303  -6.0319
 EAB  C    C  C      0   0.423   9.7912  8.7015  -4.7340
 EAB  O    O  O      0  -0.595   9.9596  8.0623  -3.6811
 EAB  OXT  O  OC    -1  -0.619   9.1871  9.7827  -4.8699
 EAB  HN1  H  HNH2   0   0.345  17.1052  4.7968   0.6267
 EAB  HN2  H  HNH2   0   0.354  18.6056  5.3633   0.4175
 EAB  HA2  H  HCH2   0   0.242  18.5520  5.1771  -1.8650
 EAB  HA3  H  HCH2   0   0.219  17.0850  6.0212  -1.4235
 EAB  HG2  H  H      0   0.254  18.0098  2.3784  -1.2648
 EAB  HD2  H  H      0   0.259  16.7112  0.6165  -2.4050
 EAB  HE   H  H      0   0.262  14.7317  1.2301  -3.7767
 EAB  HG1  H  H      0   0.259  15.3882  5.3558  -2.8577
 EAB  HJ2  H  HCR6   0   0.261  11.9010  2.9556  -5.6887
 EAB  HK2  H  HCR6   0   0.258   9.9227  3.6035  -7.0202
 EAB  HL   H  HCR6   0   0.251   9.2474  5.9638  -7.1811
 EAB  HJ1  H  HCR6   0   0.248  12.5456  7.0644  -4.6887
 EAB  HM3  H  HCH2   0   0.252  11.2906  8.7537  -6.2664
 EAB  HM2  H  HCH2   0   0.242   9.7218  8.2707  -6.8602

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
 EAB  N    CA   single    1.453  0.020  1.453
 EAB  N    HN1  single    0.890  0.020  1.040
 EAB  N    HN2  single    0.890  0.020  1.040
 EAB  CA   CB   single    1.508  0.020  1.508
 EAB  CA   HA2  single    0.970  0.020  1.090
 EAB  CA   HA3  single    0.970  0.020  1.090
 EAB  CB   CG2  aromatic  1.398  0.020  1.398
 EAB  CB   CG1  aromatic  1.385  0.020  1.385
 EAB  CG2  CD2  aromatic  1.385  0.020  1.385
 EAB  CG2  HG2  single    0.930  0.020  1.080
 EAB  CD2  CE   aromatic  1.388  0.020  1.388
 EAB  CD2  HD2  single    0.930  0.020  1.080
 EAB  CE   CD1  aromatic  1.390  0.020  1.390
 EAB  CE   HE   single    0.930  0.020  1.080
 EAB  CD1  CG1  aromatic  1.398  0.020  1.398
 EAB  CD1  NG   single    1.407  0.020  1.407
 EAB  CG1  HG1  single    0.930  0.020  1.080
 EAB  NG   NI   double    1.238  0.020  1.238
 EAB  NI   CI   single    1.407  0.020  1.407
 EAB  CI   CJ2  aromatic  1.399  0.020  1.399
 EAB  CI   CJ1  aromatic  1.390  0.020  1.390
 EAB  CJ2  CK2  aromatic  1.381  0.020  1.381
 EAB  CJ2  HJ2  single    0.930  0.020  1.080
 EAB  CK2  CL   aromatic  1.394  0.020  1.394
 EAB  CK2  HK2  single    0.930  0.020  1.080
 EAB  CL   CK1  aromatic  1.390  0.020  1.390
 EAB  CL   HL   single    0.930  0.020  1.080
 EAB  CK1  CJ1  aromatic  1.393  0.020  1.393
 EAB  CK1  CM   single    1.495  0.020  1.495
 EAB  CJ1  HJ1  single    0.930  0.020  1.080
 EAB  CM   C    single    1.551  0.020  1.551
 EAB  CM   HM3  single    0.970  0.020  1.090
 EAB  CM   HM2  single    0.970  0.020  1.090
 EAB  C    O    deloc     1.243  0.020  1.243
 EAB  C    OXT  deloc     1.246  0.020  1.246

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
 EAB  HN2  N    HN1  106.12  3.000
 EAB  HN2  N    CA   109.32  3.000
 EAB  HN1  N    CA   109.58  3.000
 EAB  HA3  CA   HA2  105.90  3.000
 EAB  HA3  CA   CB   108.75  3.000
 EAB  HA2  CA   CB   108.58  3.000
 EAB  HA3  CA   N    114.10  3.000
 EAB  HA2  CA   N    107.70  3.000
 EAB  CB   CA   N    111.53  3.000
 EAB  CG1  CB   CG2  118.99  3.000
 EAB  CG1  CB   CA   120.63  3.000
 EAB  CG2  CB   CA   120.38  3.000
 EAB  HG2  CG2  CD2  120.03  3.000
 EAB  HG2  CG2  CB   119.28  3.000
 EAB  CD2  CG2  CB   120.69  3.000
 EAB  HD2  CD2  CE   119.90  3.000
 EAB  HD2  CD2  CG2  120.01  3.000
 EAB  CE   CD2  CG2  120.09  3.000
 EAB  HE   CE   CD1  119.22  3.000
 EAB  HE   CE   CD2  120.99  3.000
 EAB  CD1  CE   CD2  119.79  3.000
 EAB  NG   CD1  CG1  124.69  3.000
 EAB  NG   CD1  CE   115.42  3.000
 EAB  CG1  CD1  CE   119.88  3.000
 EAB  HG1  CG1  CD1  119.51  3.000
 EAB  HG1  CG1  CB   119.93  3.000
 EAB  CD1  CG1  CB   120.56  3.000
 EAB  NI   NG   CD1  115.51  3.000
 EAB  CI   NI   NG   115.52  3.000
 EAB  CJ1  CI   CJ2  120.16  3.000
 EAB  CJ1  CI   NI   115.18  3.000
 EAB  CJ2  CI   NI   124.66  3.000
 EAB  HJ2  CJ2  CK2  120.74  3.000
 EAB  HJ2  CJ2  CI   120.38  3.000
 EAB  CK2  CJ2  CI   118.87  3.000
 EAB  HK2  CK2  CL   119.62  3.000
 EAB  HK2  CK2  CJ2  119.80  3.000
 EAB  CL   CK2  CJ2  120.58  3.000
 EAB  HL   CL   CK1  119.43  3.000
 EAB  HL   CL   CK2  119.34  3.000
 EAB  CK1  CL   CK2  121.23  3.000
 EAB  CM   CK1  CJ1  120.94  3.000
 EAB  CM   CK1  CL   121.24  3.000
 EAB  CJ1  CK1  CL   117.81  3.000
 EAB  HJ1  CJ1  CK1  120.30  3.000
 EAB  HJ1  CJ1  CI   118.35  3.000
 EAB  CK1  CJ1  CI   121.35  3.000
 EAB  HM2  CM   HM3  105.81  3.000
 EAB  HM2  CM   C    109.12  3.000
 EAB  HM3  CM   C    106.95  3.000
 EAB  HM2  CM   CK1  110.15  3.000
 EAB  HM3  CM   CK1  109.68  3.000
 EAB  C    CM   CK1  114.72  3.000
 EAB  OXT  C    O    127.17  3.000
 EAB  OXT  C    CM   115.15  3.000
 EAB  O    C    CM   117.66  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
 EAB  CONST_01  CE   CD2  CG2  CB     0.00   0.0  0
 EAB  CONST_02  CE   CD1  CG1  CB     0.00   0.0  0
 EAB  CONST_03  CD1  CG1  CB   CG2    0.00   0.0  0
 EAB  CONST_04  CD1  CE   CD2  CG2    0.00   0.0  0
 EAB  CONST_05  CG1  CB   CG2  CD2    0.00   0.0  0
 EAB  CONST_06  CG1  CD1  CE   CD2    0.00   0.0  0
 EAB  CONST_07  CL   CK2  CJ2  CI     0.00   0.0  0
 EAB  CONST_08  CL   CK1  CJ1  CI     0.00   0.0  0
 EAB  CONST_09  CK1  CJ1  CI   CJ2    0.00   0.0  0
 EAB  CONST_10  CK1  CL   CK2  CJ2    0.00   0.0  0
 EAB  CONST_11  CJ1  CI   CJ2  CK2    0.00   0.0  0
 EAB  CONST_12  CJ1  CK1  CL   CK2    0.00   0.0  0
 EAB  CONST_13  CD2  CG2  CB   CA   180.00   0.0  0
 EAB  CONST_14  CD1  CG1  CB   CA   180.00   0.0  0
 EAB  CONST_15  NG   CD1  CG1  CB   180.00   0.0  0
 EAB  CONST_16  NG   CD1  CE   CD2  180.00   0.0  0
 EAB  CONST_17  CK2  CJ2  CI   NI   180.00   0.0  0
 EAB  CONST_18  CK1  CJ1  CI   NI   180.00   0.0  0
 EAB  CONST_19  CM   CK1  CJ1  CI   180.00   0.0  0
 EAB  CONST_20  CM   CK1  CL   CK2  180.00   0.0  0
 EAB  CONST_21  HD2  CD2  CG2  CB   180.00   0.0  0
 EAB  CONST_22  HG1  CG1  CB   CG2  180.00   0.0  0
 EAB  CONST_23  HE   CE   CD2  CG2  180.00   0.0  0
 EAB  CONST_24  HG2  CG2  CD2  CE   180.00   0.0  0
 EAB  CONST_25  HK2  CK2  CJ2  CI   180.00   0.0  0
 EAB  CONST_26  HJ1  CJ1  CI   CJ2  180.00   0.0  0
 EAB  CONST_27  HL   CL   CK2  CJ2  180.00   0.0  0
 EAB  CONST_28  HJ2  CJ2  CK2  CL   180.00   0.0  0
 EAB  CONST_29  NI   NG   CD1  CE   180.00   0.0  0
 EAB  CONST_30  NI   NG   CD1  CG1    0.00   0.0  0
 EAB  CONST_31  CJ2  CI   NI   NG     0.00   0.0  0
 EAB  CONST_32  CJ1  CI   NI   NG   180.00   0.0  0
 EAB  Var_01    CG2  CB   CA   N    -45.36  30.0  2
 EAB  Var_02    C    CM   CK1  CL   107.05  30.0  2
 EAB  Var_03    O    C    CM   CK1   16.05  30.0  3
 EAB  Var_04    HN1  N    CA   CB   -73.75  30.0  3

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
 EAB  plan-1  CA   0.020
 EAB  plan-1  CB   0.020
 EAB  plan-1  CG2  0.020
 EAB  plan-1  CD2  0.020
 EAB  plan-1  CE   0.020
 EAB  plan-1  CD1  0.020
 EAB  plan-1  CG1  0.020
 EAB  plan-1  NG   0.020
 EAB  plan-1  NI   0.020
 EAB  plan-1  CI   0.020
 EAB  plan-1  HG2  0.020
 EAB  plan-1  HD2  0.020
 EAB  plan-1  HE   0.020
 EAB  plan-1  HG1  0.020
 EAB  plan-2  NG   0.020
 EAB  plan-2  NI   0.020
 EAB  plan-2  CI   0.020
 EAB  plan-2  CJ2  0.020
 EAB  plan-2  CK2  0.020
 EAB  plan-2  CL   0.020
 EAB  plan-2  CK1  0.020
 EAB  plan-2  CJ1  0.020
 EAB  plan-2  CM   0.020
 EAB  plan-2  HJ2  0.020
 EAB  plan-2  HK2  0.020
 EAB  plan-2  HL   0.020
 EAB  plan-2  HJ1  0.020
 EAB  plan-3  CM   0.020
 EAB  plan-3  C    0.020
 EAB  plan-3  O    0.020
 EAB  plan-3  OXT  0.020

