# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 01:49:31 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  35  20  .  2021-08-09  2021-08-09  
;
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  -0.793  18.0807   4.7001  -0.0444
 EAB  CA   C  CH2   0  -0.342  17.6145   5.0897  -1.3630
 EAB  CB   C  CR6   0   0.110  16.7804   4.0089  -2.0042
 EAB  CG2  C  CR16  0  -0.283  17.1357   2.6628  -1.8769
 EAB  CD2  C  CR16  0  -0.232  16.3870   1.6718  -2.4916
 EAB  CE   C  CR16  0  -0.296  15.2694   2.0082  -3.2423
 EAB  CD1  C  CR6   0   0.239  14.9054   3.3435  -3.3759
 EAB  CG1  C  CR16  0  -0.334  15.6614   4.3390  -2.7507
 EAB  NG   N  N     0  -0.262  13.7586   3.5808  -4.1547
 EAB  NI   N  N     0  -0.268  13.4434   4.7700  -4.2923
 EAB  CI   C  CR6   0   0.245  12.2977   5.0038  -5.0747
 EAB  CJ2  C  CR16  0  -0.282  11.5329   4.0096  -5.6880
 EAB  CK2  C  CR16  0  -0.233  10.4298   4.3736  -6.4380
 EAB  CL   C  CR16  0  -0.291  10.0826   5.7132  -6.5824
 EAB  CK1  C  CR6   0   0.156  10.8372   6.7104  -5.9752
 EAB  CJ1  C  CR16  0  -0.333  11.9444   6.3417  -5.2223
 EAB  CM   C  CH2   0  -0.691  10.4571   8.1526  -6.1190
 EAB  C    C  C     0   0.558   9.4367   8.5843  -5.0942
 EAB  O    O  O     0  -0.433   8.9729   7.8764  -4.2382
 EAB  OXT  O  OH1   0  -0.592   9.1061   9.8605  -5.2511
 EAB  HN1  H  HNH2  0   0.345  17.3041   4.7003   0.6047
 EAB  HN2  H  HNH2  0   0.355  18.7343   5.3919   0.2981
 EAB  HA2  H  HCH2  0   0.244  18.4940   5.2648  -1.9895
 EAB  HA3  H  HCH2  0   0.218  17.0444   6.0280  -1.3781
 EAB  HG2  H  HCR6  0   0.256  18.0033   2.3983  -1.2867
 EAB  HD2  H  HCR6  0   0.260  16.6739   0.6339  -2.3864
 EAB  HE   H  HCR6  0   0.264  14.6721   1.2461  -3.7263
 EAB  HG1  H  HCR6  0   0.260  15.3649   5.3758  -2.8500
 EAB  HJ2  H  HCR6  0   0.268  11.8049   2.9687  -5.5803
 EAB  HK2  H  HCR6  0   0.266   9.8321   3.6106  -6.9190
 EAB  HL   H  HCR6  0   0.262   9.2164   5.9796  -7.1760
 EAB  HJ1  H  HCR6  0   0.262  12.5549   7.0957  -4.7391
 EAB  HM3  H  HCH2  0   0.308  11.3331   8.8001  -6.0230
 EAB  HM2  H  HCH2  0   0.308  10.0485   8.3520  -7.1136
 EAB  HXT  H  HOH1  0   0.482   8.4478  10.1175  -4.5880

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    1.452  0.020  1.452
 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  1.386  0.020  1.386
 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    1.406  0.020  1.406
 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  1.396  0.020  1.396
 EAB  CI   CJ1  aromatic  1.392  0.020  1.392
 EAB  CJ2  CK2  aromatic  1.383  0.020  1.383
 EAB  CJ2  HJ2  single    0.930  0.020  1.080
 EAB  CK2  CL   aromatic  1.391  0.020  1.391
 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  1.389  0.020  1.389
 EAB  CK1  CM   single    1.498  0.020  1.498
 EAB  CJ1  HJ1  single    0.930  0.020  1.080
 EAB  CM   C    single    1.509  0.020  1.509
 EAB  CM   HM3  single    0.970  0.020  1.090
 EAB  CM   HM2  single    0.970  0.020  1.090
 EAB  C    O    double    1.204  0.020  1.204
 EAB  C    OXT  single    1.328  0.020  1.328
 EAB  OXT  HXT  single    0.850  0.020  0.980

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  106.17  3.000
 EAB  HN2  N    CA   109.35  3.000
 EAB  HN1  N    CA   109.64  3.000
 EAB  HA3  CA   HA2  105.83  3.000
 EAB  HA3  CA   CB   108.62  3.000
 EAB  HA2  CA   CB   108.42  3.000
 EAB  HA3  CA   N    114.11  3.000
 EAB  HA2  CA   N    107.76  3.000
 EAB  CB   CA   N    111.80  3.000
 EAB  CG1  CB   CG2  118.94  3.000
 EAB  CG1  CB   CA   120.34  3.000
 EAB  CG2  CB   CA   120.71  3.000
 EAB  HG2  CG2  CD2  120.02  3.000
 EAB  HG2  CG2  CB   119.26  3.000
 EAB  CD2  CG2  CB   120.72  3.000
 EAB  HD2  CD2  CE   119.91  3.000
 EAB  HD2  CD2  CG2  119.98  3.000
 EAB  CE   CD2  CG2  120.11  3.000
 EAB  HE   CE   CD1  119.25  3.000
 EAB  HE   CE   CD2  121.04  3.000
 EAB  CD1  CE   CD2  119.71  3.000
 EAB  NG   CD1  CG1  124.65  3.000
 EAB  NG   CD1  CE   115.39  3.000
 EAB  CG1  CD1  CE   119.96  3.000
 EAB  HG1  CG1  CD1  119.52  3.000
 EAB  HG1  CG1  CB   119.92  3.000
 EAB  CD1  CG1  CB   120.56  3.000
 EAB  NI   NG   CD1  115.55  3.000
 EAB  CI   NI   NG   115.39  3.000
 EAB  CJ1  CI   CJ2  119.93  3.000
 EAB  CJ1  CI   NI   115.18  3.000
 EAB  CJ2  CI   NI   124.89  3.000
 EAB  HJ2  CJ2  CK2  120.55  3.000
 EAB  HJ2  CJ2  CI   120.26  3.000
 EAB  CK2  CJ2  CI   119.19  3.000
 EAB  HK2  CK2  CL   119.66  3.000
 EAB  HK2  CK2  CJ2  119.75  3.000
 EAB  CL   CK2  CJ2  120.59  3.000
 EAB  HL   CL   CK1  119.80  3.000
 EAB  HL   CL   CK2  119.54  3.000
 EAB  CK1  CL   CK2  120.66  3.000
 EAB  CM   CK1  CJ1  120.65  3.000
 EAB  CM   CK1  CL   120.72  3.000
 EAB  CJ1  CK1  CL   118.63  3.000
 EAB  HJ1  CJ1  CK1  120.40  3.000
 EAB  HJ1  CJ1  CI   118.59  3.000
 EAB  CK1  CJ1  CI   121.00  3.000
 EAB  HM2  CM   HM3  105.74  3.000
 EAB  HM2  CM   C    108.23  3.000
 EAB  HM3  CM   C    108.22  3.000
 EAB  HM2  CM   CK1  110.95  3.000
 EAB  HM3  CM   CK1  111.00  3.000
 EAB  C    CM   CK1  112.43  3.000
 EAB  OXT  C    O    123.60  3.000
 EAB  OXT  C    CM   111.29  3.000
 EAB  O    C    CM   125.11  3.000
 EAB  HXT  OXT  C    110.07  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  CONST_33  HXT  OXT  C    CM   180.00   0.0  0
 EAB  Var_01    CG2  CB   CA   N    -39.91  30.0  2
 EAB  Var_02    C    CM   CK1  CL    85.66  30.0  2
 EAB  Var_03    O    C    CM   CK1    0.71  30.0  3
 EAB  Var_04    HN1  N    CA   CB   -71.58  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
 EAB  plan-3  HXT  0.020

