# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 04:59:11 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 2-[(E)-(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(ccc1O)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
 MTB  MTB  '2-[(E)-(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzoic acid'  ligand  39  22  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MTB
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
 MTB  C1    C  CR6    0   0.199   0.6965   0.0633  -2.6466
 MTB  C2    C  CR6    0  -0.087  -0.0231  -0.1172  -3.8334
 MTB  C3    C  CR16   0  -0.289   0.6685  -0.0642  -5.0407
 MTB  C4    C  CR16   0  -0.252   2.0411   0.1330  -5.0763
 MTB  C5    C  CR16   0  -0.263   2.7454   0.3156  -3.8914
 MTB  C6    C  CR16   0  -0.280   2.0739   0.2902  -2.6819
 MTB  C1'   C  CR6    0   0.227  -0.1254  -0.0971   0.7701
 MTB  C2'   C  CR16   0  -0.366   0.6223  -0.1515   1.9437
 MTB  C3'   C  CR6    0   0.095   0.0602  -0.0787   3.2128
 MTB  C4'   C  CR6    0   0.327  -1.3426   0.0287   3.2622
 MTB  C5'   C  CR16   0  -0.370  -2.1051   0.0584   2.0901
 MTB  C6'   C  CR16   0  -0.276  -1.5116   0.0017   0.8481
 MTB  C     C  C      0   0.376  -1.5161  -0.4152  -3.8429
 MTB  CT3   C  CT     0  -0.147   0.9312  -0.1176   4.4704
 MTB  CHV   C  CH3    0  -0.672   2.4176  -0.2423   4.1201
 MTB  CHW   C  CH3    0  -0.639   0.5739  -1.3330   5.3401
 MTB  CHX   C  CH3    0  -0.638   0.7679   1.1797   5.2769
 MTB  N1    N  N      0  -0.243  -0.0383   0.1124  -1.4472
 MTB  N1'   N  N      0  -0.271   0.6022  -0.1748  -0.4272
 MTB  O     O  O      0  -0.585  -1.9162  -1.2686  -3.0326
 MTB  OXT   O  OC    -1  -0.600  -2.1872   0.2029  -4.6905
 MTB  O4'   O  OH1    0  -0.619  -1.9530   0.0938   4.4582
 MTB  H3    H  HCR6   0   0.251   0.1224  -0.1927  -5.9666
 MTB  H4    H  HCR6   0   0.255   2.5600   0.1600  -6.0261
 MTB  H5    H  HCR6   0   0.258   3.8132   0.4910  -3.9122
 MTB  H6    H  HCR6   0   0.258   2.6083   0.4670  -1.7575
 MTB  H2'   H  HCR6   0   0.260   1.6931  -0.2434   1.8290
 MTB  H5'   H  HCR6   0   0.273  -3.1855   0.1216   2.1636
 MTB  H6'   H  HCR6   0   0.270  -2.1144   0.0153  -0.0500
 MTB  H11   H  HCH3   0   0.240   2.9991  -0.2482   5.0431
 MTB  H12   H  HCH3   0   0.232   2.6447  -1.1684   3.5883
 MTB  H13   H  HCH3   0   0.231   2.7783   0.5941   3.5185
 MTB  H21   H  HCH3   0   0.224   0.6732  -2.2601   4.7721
 MTB  H22   H  HCH3   0   0.222   1.2581  -1.3915   6.1894
 MTB  H23   H  HCH3   0   0.239  -0.4380  -1.2869   5.7359
 MTB  H31   H  HCH3   0   0.223   1.0242   2.0498   4.6694
 MTB  H32   H  HCH3   0   0.239  -0.2416   1.3185   5.6566
 MTB  H33   H  HCH3   0   0.222   1.4436   1.1673   6.1353
 MTB  HO4'  H  HOH1   0   0.477  -2.9082   0.1589   4.3447

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
 MTB  C1   C2    aromatic  1.400  0.020  1.400
 MTB  C1   C6    aromatic  1.396  0.020  1.396
 MTB  C1   N1    single    1.407  0.020  1.407
 MTB  C2   C3    aromatic  1.392  0.020  1.392
 MTB  C2   C     single    1.523  0.020  1.523
 MTB  C3   C4    aromatic  1.387  0.020  1.387
 MTB  C3   H3    single    0.930  0.020  1.080
 MTB  C4   C5    aromatic  1.390  0.020  1.390
 MTB  C4   H4    single    0.930  0.020  1.080
 MTB  C5   C6    aromatic  1.384  0.020  1.384
 MTB  C5   H5    single    0.930  0.020  1.080
 MTB  C6   H6    single    0.930  0.020  1.080
 MTB  C1'  C2'   aromatic  1.393  0.020  1.393
 MTB  C1'  C6'   aromatic  1.392  0.020  1.392
 MTB  C1'  N1'   single    1.403  0.020  1.403
 MTB  C2'  C3'   aromatic  1.390  0.020  1.390
 MTB  C2'  H2'   single    0.930  0.020  1.080
 MTB  C3'  C4'   aromatic  1.408  0.020  1.408
 MTB  C3'  CT3   single    1.530  0.020  1.530
 MTB  C4'  C5'   aromatic  1.399  0.020  1.399
 MTB  C4'  O4'   single    1.344  0.020  1.344
 MTB  C5'  C6'   aromatic  1.378  0.020  1.378
 MTB  C5'  H5'   single    0.930  0.020  1.080
 MTB  C6'  H6'   single    0.930  0.020  1.080
 MTB  C    O     deloc     1.243  0.020  1.243
 MTB  C    OXT   deloc     1.245  0.020  1.245
 MTB  CT3  CHV   single    1.532  0.020  1.532
 MTB  CT3  CHW   single    1.537  0.020  1.537
 MTB  CT3  CHX   single    1.536  0.020  1.536
 MTB  CHV  H11   single    0.970  0.020  1.090
 MTB  CHV  H12   single    0.970  0.020  1.090
 MTB  CHV  H13   single    0.970  0.020  1.090
 MTB  CHW  H21   single    0.970  0.020  1.090
 MTB  CHW  H22   single    0.970  0.020  1.090
 MTB  CHW  H23   single    0.970  0.020  1.090
 MTB  CHX  H31   single    0.970  0.020  1.090
 MTB  CHX  H32   single    0.970  0.020  1.090
 MTB  CHX  H33   single    0.970  0.020  1.090
 MTB  N1   N1'   double    1.238  0.020  1.238
 MTB  O4'  HO4'  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
 MTB  N1    C1   C6   122.06  3.000
 MTB  N1    C1   C2   117.30  3.000
 MTB  C6    C1   C2   120.44  3.000
 MTB  C     C2   C3   119.28  3.000
 MTB  C     C2   C1   122.33  3.000
 MTB  C3    C2   C1   118.36  3.000
 MTB  H3    C3   C4   119.61  3.000
 MTB  H3    C3   C2   119.11  3.000
 MTB  C4    C3   C2   121.28  3.000
 MTB  H4    C4   C5   120.10  3.000
 MTB  H4    C4   C3   120.03  3.000
 MTB  C5    C4   C3   119.87  3.000
 MTB  H5    C5   C6   119.91  3.000
 MTB  H5    C5   C4   120.31  3.000
 MTB  C6    C5   C4   119.78  3.000
 MTB  H6    C6   C5   120.26  3.000
 MTB  H6    C6   C1   119.47  3.000
 MTB  C5    C6   C1   120.25  3.000
 MTB  N1'   C1'  C6'  124.62  3.000
 MTB  N1'   C1'  C2'  116.01  3.000
 MTB  C6'   C1'  C2'  119.36  3.000
 MTB  H2'   C2'  C3'  120.13  3.000
 MTB  H2'   C2'  C1'  116.48  3.000
 MTB  C3'   C2'  C1'  123.39  3.000
 MTB  CT3   C3'  C4'  122.70  3.000
 MTB  CT3   C3'  C2'  121.26  3.000
 MTB  C4'   C3'  C2'  116.04  3.000
 MTB  O4'   C4'  C5'  119.80  3.000
 MTB  O4'   C4'  C3'  119.17  3.000
 MTB  C5'   C4'  C3'  121.03  3.000
 MTB  H5'   C5'  C6'  119.50  3.000
 MTB  H5'   C5'  C4'  119.18  3.000
 MTB  C6'   C5'  C4'  121.32  3.000
 MTB  H6'   C6'  C5'  120.53  3.000
 MTB  H6'   C6'  C1'  120.62  3.000
 MTB  C5'   C6'  C1'  118.84  3.000
 MTB  OXT   C    O    127.67  3.000
 MTB  OXT   C    C2   115.82  3.000
 MTB  O     C    C2   116.48  3.000
 MTB  CHX   CT3  CHW  110.25  3.000
 MTB  CHX   CT3  CHV  106.97  3.000
 MTB  CHW   CT3  CHV  106.90  3.000
 MTB  CHX   CT3  C3'  110.45  3.000
 MTB  CHW   CT3  C3'  110.66  3.000
 MTB  CHV   CT3  C3'  111.49  3.000
 MTB  H13   CHV  H12  108.23  3.000
 MTB  H13   CHV  H11  107.11  3.000
 MTB  H12   CHV  H11  107.25  3.000
 MTB  H13   CHV  CT3  112.60  3.000
 MTB  H12   CHV  CT3  112.47  3.000
 MTB  H11   CHV  CT3  108.91  3.000
 MTB  H23   CHW  H22  107.58  3.000
 MTB  H23   CHW  H21  108.06  3.000
 MTB  H22   CHW  H21  107.59  3.000
 MTB  H23   CHW  CT3  112.88  3.000
 MTB  H22   CHW  CT3  109.68  3.000
 MTB  H21   CHW  CT3  110.86  3.000
 MTB  H33   CHX  H32  107.54  3.000
 MTB  H33   CHX  H31  107.52  3.000
 MTB  H32   CHX  H31  108.10  3.000
 MTB  H33   CHX  CT3  109.70  3.000
 MTB  H32   CHX  CT3  112.94  3.000
 MTB  H31   CHX  CT3  110.85  3.000
 MTB  N1'   N1   C1   115.08  3.000
 MTB  N1    N1'  C1'  114.95  3.000
 MTB  HO4'  O4'  C4'  110.39  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
 MTB  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 MTB  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 MTB  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 MTB  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 MTB  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 MTB  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 MTB  CONST_07  C4'  C3'  C2'  C1'    0.00   0.0  0
 MTB  CONST_08  C4'  C5'  C6'  C1'    0.00   0.0  0
 MTB  CONST_09  C5'  C6'  C1'  C2'    0.00   0.0  0
 MTB  CONST_10  C5'  C4'  C3'  C2'    0.00   0.0  0
 MTB  CONST_11  C6'  C1'  C2'  C3'    0.00   0.0  0
 MTB  CONST_12  C6'  C5'  C4'  C3'    0.00   0.0  0
 MTB  CONST_13  N1   C1   C2   C3   180.00   0.0  0
 MTB  CONST_14  C    C2   C3   C4   180.00   0.0  0
 MTB  CONST_15  N1   C1   C6   C5   180.00   0.0  0
 MTB  CONST_16  C    C2   C1   C6   180.00   0.0  0
 MTB  CONST_17  CT3  C3'  C2'  C1'  180.00   0.0  0
 MTB  CONST_18  O4'  C4'  C3'  C2'  180.00   0.0  0
 MTB  CONST_19  N1'  C1'  C2'  C3'  180.00   0.0  0
 MTB  CONST_20  CT3  C3'  C4'  C5'  180.00   0.0  0
 MTB  CONST_21  N1'  C1'  C6'  C5'  180.00   0.0  0
 MTB  CONST_22  O4'  C4'  C5'  C6'  180.00   0.0  0
 MTB  CONST_23  H3   C3   C2   C1   180.00   0.0  0
 MTB  CONST_24  H5   C5   C6   C1   180.00   0.0  0
 MTB  CONST_25  H6   C6   C1   C2   180.00   0.0  0
 MTB  CONST_26  H4   C4   C3   C2   180.00   0.0  0
 MTB  CONST_27  H5'  C5'  C6'  C1'  180.00   0.0  0
 MTB  CONST_28  H6'  C6'  C1'  C2'  180.00   0.0  0
 MTB  CONST_29  H2'  C2'  C3'  C4'  180.00   0.0  0
 MTB  CONST_32  N1   N1'  C1'  C2'  180.00   0.0  0
 MTB  CONST_33  N1   N1'  C1'  C6'    0.00   0.0  0
 MTB  Var_01    O    C    C2   C1   -44.74  30.0  2
 MTB  Var_02    CHV  CT3  C3'  C2'   -0.04  30.0  2
 MTB  Var_03    H11  CHV  CT3  C3'  179.00  30.0  3
 MTB  Var_04    H21  CHW  CT3  C3'   56.72  30.0  3
 MTB  Var_05    H31  CHX  CT3  C3'  -57.66  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
 MTB  plan-1  C1   0.020
 MTB  plan-1  C2   0.020
 MTB  plan-1  C3   0.020
 MTB  plan-1  C4   0.020
 MTB  plan-1  C5   0.020
 MTB  plan-1  C6   0.020
 MTB  plan-1  C1'  0.020
 MTB  plan-1  C    0.020
 MTB  plan-1  N1   0.020
 MTB  plan-1  N1'  0.020
 MTB  plan-1  H3   0.020
 MTB  plan-1  H4   0.020
 MTB  plan-1  H5   0.020
 MTB  plan-1  H6   0.020
 MTB  plan-2  C1'  0.020
 MTB  plan-2  C2'  0.020
 MTB  plan-2  C3'  0.020
 MTB  plan-2  C4'  0.020
 MTB  plan-2  C5'  0.020
 MTB  plan-2  C6'  0.020
 MTB  plan-2  CT3  0.020
 MTB  plan-2  N1   0.020
 MTB  plan-2  N1'  0.020
 MTB  plan-2  O4'  0.020
 MTB  plan-2  H2'  0.020
 MTB  plan-2  H5'  0.020
 MTB  plan-2  H6'  0.020
 MTB  plan-3  C2   0.020
 MTB  plan-3  C    0.020
 MTB  plan-3  O    0.020
 MTB  plan-3  OXT  0.020

