# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 18:58:03 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 2-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(cc1)N=Nc2ccccc2C(O)=O
#
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
 MRE  MRE  '2-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid'  ligand  35  20  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MRE
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
 MRE  C1    C  CR6   0   0.231  16.0218  13.1419  22.1468
 MRE  C2    C  CR6   0  -0.042  16.4995  13.7788  23.3003
 MRE  C3    C  CR16  0  -0.256  15.6817  14.6811  23.9683
 MRE  C4    C  CR16  0  -0.251  14.4131  14.9793  23.4877
 MRE  C5    C  CR16  0  -0.248  13.9542  14.3732  22.3268
 MRE  C6    C  CR16  0  -0.295  14.7579  13.4630  21.6597
 MRE  C1'   C  CR6   0   0.183  18.3462  10.6021  21.5082
 MRE  C2'   C  CR16  0  -0.254  18.2893  10.2706  20.1471
 MRE  C3'   C  CR16  0  -0.344  19.1015   9.2947  19.6255
 MRE  C4'   C  CR6   0   0.412  20.0234   8.5880  20.4412
 MRE  C5'   C  CR16  0  -0.355  20.0757   8.9351  21.8102
 MRE  C6'   C  CR16  0  -0.256  19.2546   9.9162  22.3176
 MRE  C     C  C     0   0.477  17.9078  13.6209  23.7683
 MRE  CHX   C  CH3   0  -0.541  20.7632   7.3023  18.5164
 MRE  CHZ   C  CH3   0  -0.540  21.7382   6.9047  20.7817
 MRE  N1    N  N     0  -0.273  16.7341  12.1646  21.4400
 MRE  N1'   N  N     0  -0.275  17.5717  11.5618  22.1361
 MRE  OXT   O  OH1   0  -0.585  17.9705  13.1157  24.9912
 MRE  O     O  O     0  -0.433  18.8656  14.0016  23.1442
 MRE  N10   N  NT    0  -0.494  20.8172   7.6217  19.9267
 MRE  H6    H  HCR6  0   0.268  14.4087  12.9714  20.7609
 MRE  H3    H  HCR6  0   0.275  16.0418  15.1777  24.8604
 MRE  H4    H  HCR6  0   0.268  13.7931  15.6918  24.0145
 MRE  H5    H  HCR6  0   0.268  12.9697  14.6053  21.9430
 MRE  H2'   H  HCR6  0   0.266  17.5972  10.7850  19.4938
 MRE  H6'   H  HCR6  0   0.263  19.3093  10.1690  23.3693
 MRE  H3'   H  HCR6  0   0.277  19.0205   9.0705  18.5716
 MRE  H5'   H  HCR6  0   0.274  20.7613   8.4379  22.4803
 MRE  HXT   H  HOH1  0   0.485  18.8922  13.0905  25.2909
 MRE  HHX1  H  HCH3  0   0.243  21.0342   8.1576  17.8925
 MRE  HHX2  H  HCH3  0   0.263  21.4674   6.5034  18.3043
 MRE  HHX3  H  HCH3  0   0.243  19.7712   6.9603  18.2124
 MRE  HHZ1  H  HCH3  0   0.262  22.2599   6.1558  20.1942
 MRE  HHZ2  H  HCH3  0   0.242  22.4892   7.5652  21.2228
 MRE  HHZ3  H  HCH3  0   0.243  21.2214   6.3895  21.5951

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
 MRE  C1   C2    aromatic  1.402  0.020  1.402
 MRE  C1   C6    aromatic  1.392  0.020  1.392
 MRE  C1   N1    single    1.401  0.020  1.401
 MRE  C2   C3    aromatic  1.389  0.020  1.389
 MRE  C2   C     single    1.492  0.020  1.492
 MRE  C3   C4    aromatic  1.389  0.020  1.389
 MRE  C4   C5    aromatic  1.388  0.020  1.388
 MRE  C5   C6    aromatic  1.385  0.020  1.385
 MRE  C1'  C2'   aromatic  1.402  0.020  1.402
 MRE  C1'  C6'   aromatic  1.397  0.020  1.397
 MRE  C1'  N1'   single    1.384  0.020  1.384
 MRE  C2'  C3'   aromatic  1.373  0.020  1.373
 MRE  C3'  C4'   aromatic  1.419  0.020  1.419
 MRE  C4'  C5'   aromatic  1.413  0.020  1.413
 MRE  C4'  N10   single    1.352  0.020  1.352
 MRE  C5'  C6'   aromatic  1.376  0.020  1.376
 MRE  C    OXT   single    1.325  0.020  1.325
 MRE  C    O     double    1.205  0.020  1.205
 MRE  CHX  N10   single    1.447  0.020  1.447
 MRE  CHZ  N10   single    1.447  0.020  1.447
 MRE  N1   N1'   double    1.245  0.020  1.245
 MRE  C6   H6    single    0.930  0.020  1.080
 MRE  C3   H3    single    0.930  0.020  1.080
 MRE  C4   H4    single    0.930  0.020  1.080
 MRE  C5   H5    single    0.930  0.020  1.080
 MRE  C2'  H2'   single    0.930  0.020  1.080
 MRE  C6'  H6'   single    0.930  0.020  1.080
 MRE  C3'  H3'   single    0.930  0.020  1.080
 MRE  C5'  H5'   single    0.930  0.020  1.080
 MRE  OXT  HXT   single    0.850  0.020  0.980
 MRE  CHX  HHX1  single    0.970  0.020  1.090
 MRE  CHX  HHX2  single    0.970  0.020  1.090
 MRE  CHX  HHX3  single    0.970  0.020  1.090
 MRE  CHZ  HHZ1  single    0.970  0.020  1.090
 MRE  CHZ  HHZ2  single    0.970  0.020  1.090
 MRE  CHZ  HHZ3  single    0.970  0.020  1.090

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
 MRE  N1    C1   C6    116.49  3.000
 MRE  N1    C1   C2    123.99  3.000
 MRE  C6    C1   C2    119.51  3.000
 MRE  C     C2   C3    118.26  3.000
 MRE  C     C2   C1    122.12  3.000
 MRE  C3    C2   C1    119.36  3.000
 MRE  H3    C3   C4    119.37  3.000
 MRE  H3    C3   C2    119.90  3.000
 MRE  C4    C3   C2    120.72  3.000
 MRE  H4    C4   C5    120.37  3.000
 MRE  H4    C4   C3    119.77  3.000
 MRE  C5    C4   C3    119.85  3.000
 MRE  H5    C5   C6    119.87  3.000
 MRE  H5    C5   C4    120.27  3.000
 MRE  C6    C5   C4    119.86  3.000
 MRE  H6    C6   C5    120.74  3.000
 MRE  H6    C6   C1    118.60  3.000
 MRE  C5    C6   C1    120.65  3.000
 MRE  N1'   C1'  C6'   116.21  3.000
 MRE  N1'   C1'  C2'   125.57  3.000
 MRE  C6'   C1'  C2'   118.22  3.000
 MRE  H2'   C2'  C3'   119.15  3.000
 MRE  H2'   C2'  C1'   119.98  3.000
 MRE  C3'   C2'  C1'   120.87  3.000
 MRE  H3'   C3'  C4'   120.39  3.000
 MRE  H3'   C3'  C2'   118.28  3.000
 MRE  C4'   C3'  C2'   121.33  3.000
 MRE  N10   C4'  C5'   121.49  3.000
 MRE  N10   C4'  C3'   121.23  3.000
 MRE  C5'   C4'  C3'   117.28  3.000
 MRE  H5'   C5'  C6'   118.56  3.000
 MRE  H5'   C5'  C4'   120.76  3.000
 MRE  C6'   C5'  C4'   120.68  3.000
 MRE  H6'   C6'  C5'   119.63  3.000
 MRE  H6'   C6'  C1'   118.75  3.000
 MRE  C5'   C6'  C1'   121.63  3.000
 MRE  O     C    OXT   124.13  3.000
 MRE  O     C    C2    123.66  3.000
 MRE  OXT   C    C2    111.99  3.000
 MRE  HHX3  CHX  HHX2  107.71  3.000
 MRE  HHX3  CHX  HHX1  108.14  3.000
 MRE  HHX2  CHX  HHX1  107.66  3.000
 MRE  HHX3  CHX  N10   111.98  3.000
 MRE  HHX2  CHX  N10   109.18  3.000
 MRE  HHX1  CHX  N10   111.99  3.000
 MRE  HHZ3  CHZ  HHZ2  108.02  3.000
 MRE  HHZ3  CHZ  HHZ1  107.75  3.000
 MRE  HHZ2  CHZ  HHZ1  107.76  3.000
 MRE  HHZ3  CHZ  N10   111.87  3.000
 MRE  HHZ2  CHZ  N10   112.11  3.000
 MRE  HHZ1  CHZ  N10   109.15  3.000
 MRE  N1'   N1   C1    113.44  3.000
 MRE  N1    N1'  C1'   117.30  3.000
 MRE  HXT   OXT  C     109.89  3.000
 MRE  CHZ   N10  CHX   119.36  3.000
 MRE  CHZ   N10  C4'   120.19  3.000
 MRE  CHX   N10  C4'   120.44  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
 MRE  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 MRE  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 MRE  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 MRE  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 MRE  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 MRE  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 MRE  CONST_07  C4'   C3'  C2'  C1'     0.00   0.0  0
 MRE  CONST_08  C4'   C5'  C6'  C1'     0.00   0.0  0
 MRE  CONST_09  C5'   C6'  C1'  C2'     0.00   0.0  0
 MRE  CONST_10  C5'   C4'  C3'  C2'     0.00   0.0  0
 MRE  CONST_11  C6'   C1'  C2'  C3'     0.00   0.0  0
 MRE  CONST_12  C6'   C5'  C4'  C3'     0.00   0.0  0
 MRE  CONST_13  N1    C1   C2   C3    180.00   0.0  0
 MRE  CONST_14  C     C2   C3   C4    180.00   0.0  0
 MRE  CONST_15  N1    C1   C6   C5    180.00   0.0  0
 MRE  CONST_16  C     C2   C1   C6    180.00   0.0  0
 MRE  CONST_17  N10   C4'  C3'  C2'   180.00   0.0  0
 MRE  CONST_18  N1'   C1'  C2'  C3'   180.00   0.0  0
 MRE  CONST_19  N1'   C1'  C6'  C5'   180.00   0.0  0
 MRE  CONST_20  N10   C4'  C5'  C6'   180.00   0.0  0
 MRE  CONST_21  H3    C3   C2   C1    180.00   0.0  0
 MRE  CONST_22  H5    C5   C6   C1    180.00   0.0  0
 MRE  CONST_23  H6    C6   C1   C2    180.00   0.0  0
 MRE  CONST_24  H4    C4   C3   C2    180.00   0.0  0
 MRE  CONST_25  H3'   C3'  C2'  C1'   180.00   0.0  0
 MRE  CONST_26  H5'   C5'  C6'  C1'   180.00   0.0  0
 MRE  CONST_27  H6'   C6'  C1'  C2'   180.00   0.0  0
 MRE  CONST_28  H2'   C2'  C3'  C4'   180.00   0.0  0
 MRE  CONST_31  N1    N1'  C1'  C2'     0.00   0.0  0
 MRE  CONST_32  N1    N1'  C1'  C6'   180.00   0.0  0
 MRE  CONST_33  CHX   N10  C4'  C3'     0.00   0.0  0
 MRE  CONST_34  CHZ   N10  C4'  C3'   180.00   0.0  0
 MRE  CONST_35  CHX   N10  C4'  C5'   180.00   0.0  0
 MRE  CONST_36  CHZ   N10  C4'  C5'     0.00   0.0  0
 MRE  CONST_37  HXT   OXT  C    C2    180.00   0.0  0
 MRE  Var_01    OXT   C    C2   C1   -120.91  30.0  2
 MRE  Var_02    HHX1  CHX  N10  C4'    61.12  30.0  3
 MRE  Var_03    HHZ1  CHZ  N10  C4'   178.31  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
 MRE  plan-1  C1   0.020
 MRE  plan-1  C2   0.020
 MRE  plan-1  C3   0.020
 MRE  plan-1  C4   0.020
 MRE  plan-1  C5   0.020
 MRE  plan-1  C6   0.020
 MRE  plan-1  C1'  0.020
 MRE  plan-1  C    0.020
 MRE  plan-1  N1   0.020
 MRE  plan-1  N1'  0.020
 MRE  plan-1  H6   0.020
 MRE  plan-1  H3   0.020
 MRE  plan-1  H4   0.020
 MRE  plan-1  H5   0.020
 MRE  plan-2  C1'  0.020
 MRE  plan-2  C2'  0.020
 MRE  plan-2  C3'  0.020
 MRE  plan-2  C4'  0.020
 MRE  plan-2  C5'  0.020
 MRE  plan-2  C6'  0.020
 MRE  plan-2  N1   0.020
 MRE  plan-2  N1'  0.020
 MRE  plan-2  N10  0.020
 MRE  plan-2  H2'  0.020
 MRE  plan-2  H6'  0.020
 MRE  plan-2  H3'  0.020
 MRE  plan-2  H5'  0.020
 MRE  plan-3  C4'  0.020
 MRE  plan-3  CHX  0.020
 MRE  plan-3  CHZ  0.020
 MRE  plan-3  N10  0.020
 MRE  plan-4  C2   0.020
 MRE  plan-4  C    0.020
 MRE  plan-4  OXT  0.020
 MRE  plan-4  O    0.020
 MRE  plan-4  HXT  0.020

