# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 07:30:29 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  40  22  .  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_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   0.248   0.6312  -0.1066  -2.6619
 MTB  C2    C  CR6   0  -0.098  -0.0576   0.1367  -3.8576
 MTB  C3    C  CR16  0  -0.254   0.6348   0.1188  -5.0660
 MTB  C4    C  CR16  0  -0.249   1.9989  -0.1230  -5.0916
 MTB  C5    C  CR16  0  -0.242   2.6789  -0.3693  -3.9054
 MTB  C6    C  CR16  0  -0.277   2.0001  -0.3683  -2.6997
 MTB  C1'   C  CR6   0   0.227  -0.1863  -0.0711   0.7542
 MTB  C2'   C  CR16  0  -0.362   0.5706   0.0403   1.9194
 MTB  C3'   C  CR6   0   0.097   0.0288  -0.0523   3.1947
 MTB  C4'   C  CR6   0   0.334  -1.3639  -0.2517   3.2603
 MTB  C5'   C  CR16  0  -0.368  -2.1364  -0.3488   2.0968
 MTB  C6'   C  CR16  0  -0.271  -1.5629  -0.2651   0.8487
 MTB  C     C  C     0   0.506  -1.5034   0.4852  -3.8411
 MTB  CT3   C  CT    0  -0.148   0.9078   0.0608   4.4421
 MTB  CHV   C  CH3   0  -0.672   2.3786   0.2800   4.0729
 MTB  CHW   C  CH3   0  -0.639   0.8382  -1.2343   5.2656
 MTB  CHX   C  CH3   0  -0.640   0.4770   1.2604   5.3003
 MTB  N1    N  N     0  -0.260  -0.1184  -0.1819  -1.4757
 MTB  N1'   N  N     0  -0.260   0.5283   0.0402  -0.4423
 MTB  O     O  O     0  -0.422  -2.0331   1.1655  -2.9998
 MTB  OXT   O  OH1   0  -0.589  -2.1460  -0.0229  -4.8856
 MTB  O4'   O  OH1   0  -0.615  -1.9548  -0.3431   4.4612
 MTB  H3    H  HCR6  0   0.275   0.1136   0.3165  -5.9928
 MTB  H4    H  HCR6  0   0.271   2.5278  -0.1280  -6.0351
 MTB  H5    H  HCR6  0   0.273   3.7415  -0.5727  -3.9215
 MTB  H6    H  HCR6  0   0.273   2.5221  -0.5913  -1.7791
 MTB  H2'   H  HCR6  0   0.264   1.6321   0.1976   1.7906
 MTB  H5'   H  HCR6  0   0.277  -3.2084  -0.4880   2.1845
 MTB  H6'   H  HCR6  0   0.273  -2.1751  -0.3378  -0.0395
 MTB  H11   H  HCH3  0   0.241   2.9706   0.3260   4.9878
 MTB  H12   H  HCH3  0   0.232   2.7833  -0.5336   3.4684
 MTB  H13   H  HCH3  0   0.232   2.5370   1.2168   3.5352
 MTB  H21   H  HCH3  0   0.224   1.1696  -2.0896   4.6737
 MTB  H22   H  HCH3  0   0.223   1.5008  -1.1569   6.1306
 MTB  H23   H  HCH3  0   0.240  -0.1616  -1.4474   5.6366
 MTB  H31   H  HCH3  0   0.224   0.5134   2.1854   4.7214
 MTB  H32   H  HCH3  0   0.240  -0.5280   1.1539   5.7019
 MTB  H33   H  HCH3  0   0.224   1.1601   1.3716   6.1450
 MTB  HXT   H  HOH1  0   0.487  -3.0694   0.2717  -4.8800
 MTB  HO4'  H  HOH1  0   0.479  -2.9044  -0.4789   4.3620

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  1.401  0.020  1.401
 MTB  C1   C6    aromatic  1.394  0.020  1.394
 MTB  C1   N1    single    1.405  0.020  1.405
 MTB  C2   C3    aromatic  1.393  0.020  1.393
 MTB  C2   C     single    1.487  0.020  1.487
 MTB  C3   C4    aromatic  1.386  0.020  1.386
 MTB  C3   H3    single    0.930  0.020  1.080
 MTB  C4   C5    aromatic  1.389  0.020  1.389
 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  1.394  0.020  1.394
 MTB  C1'  C6'   aromatic  1.393  0.020  1.393
 MTB  C1'  N1'   single    1.398  0.020  1.398
 MTB  C2'  C3'   aromatic  1.389  0.020  1.389
 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  1.400  0.020  1.400
 MTB  C4'  O4'   single    1.342  0.020  1.342
 MTB  C5'  C6'   aromatic  1.376  0.020  1.376
 MTB  C5'  H5'   single    0.930  0.020  1.080
 MTB  C6'  H6'   single    0.930  0.020  1.080
 MTB  C    O     double    1.205  0.020  1.205
 MTB  C    OXT   single    1.327  0.020  1.327
 MTB  CT3  CHV   single    1.532  0.020  1.532
 MTB  CT3  CHW   single    1.536  0.020  1.536
 MTB  CT3  CHX   single    1.537  0.020  1.537
 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    1.239  0.020  1.239
 MTB  OXT  HXT   single    0.850  0.020  0.980
 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   122.46  3.000
 MTB  N1    C1   C2   117.86  3.000
 MTB  C6    C1   C2   119.48  3.000
 MTB  C     C2   C3   119.73  3.000
 MTB  C     C2   C1   120.61  3.000
 MTB  C3    C2   C1   119.59  3.000
 MTB  H3    C3   C4   119.37  3.000
 MTB  H3    C3   C2   120.11  3.000
 MTB  C4    C3   C2   120.51  3.000
 MTB  H4    C4   C5   120.30  3.000
 MTB  H4    C4   C3   119.89  3.000
 MTB  C5    C4   C3   119.80  3.000
 MTB  H5    C5   C6   119.66  3.000
 MTB  H5    C5   C4   120.09  3.000
 MTB  C6    C5   C4   120.25  3.000
 MTB  H6    C6   C5   120.31  3.000
 MTB  H6    C6   C1   119.31  3.000
 MTB  C5    C6   C1   120.37  3.000
 MTB  N1'   C1'  C6'  125.03  3.000
 MTB  N1'   C1'  C2'  115.56  3.000
 MTB  C6'   C1'  C2'  119.40  3.000
 MTB  H2'   C2'  C3'  120.15  3.000
 MTB  H2'   C2'  C1'  116.44  3.000
 MTB  C3'   C2'  C1'  123.40  3.000
 MTB  CT3   C3'  C4'  122.72  3.000
 MTB  CT3   C3'  C2'  121.30  3.000
 MTB  C4'   C3'  C2'  115.98  3.000
 MTB  O4'   C4'  C5'  119.75  3.000
 MTB  O4'   C4'  C3'  119.13  3.000
 MTB  C5'   C4'  C3'  121.11  3.000
 MTB  H5'   C5'  C6'  119.55  3.000
 MTB  H5'   C5'  C4'  119.14  3.000
 MTB  C6'   C5'  C4'  121.31  3.000
 MTB  H6'   C6'  C5'  120.33  3.000
 MTB  H6'   C6'  C1'  120.87  3.000
 MTB  C5'   C6'  C1'  118.80  3.000
 MTB  OXT   C    O    123.56  3.000
 MTB  OXT   C    C2   111.85  3.000
 MTB  O     C    C2   124.58  3.000
 MTB  CHX   CT3  CHW  110.25  3.000
 MTB  CHX   CT3  CHV  106.98  3.000
 MTB  CHW   CT3  CHV  107.06  3.000
 MTB  CHX   CT3  C3'  110.60  3.000
 MTB  CHW   CT3  C3'  110.40  3.000
 MTB  CHV   CT3  C3'  111.44  3.000
 MTB  H13   CHV  H12  108.24  3.000
 MTB  H13   CHV  H11  107.35  3.000
 MTB  H12   CHV  H11  107.14  3.000
 MTB  H13   CHV  CT3  112.38  3.000
 MTB  H12   CHV  CT3  112.51  3.000
 MTB  H11   CHV  CT3  108.96  3.000
 MTB  H23   CHW  H22  107.54  3.000
 MTB  H23   CHW  H21  108.09  3.000
 MTB  H22   CHW  H21  107.50  3.000
 MTB  H23   CHW  CT3  112.93  3.000
 MTB  H22   CHW  CT3  109.71  3.000
 MTB  H21   CHW  CT3  110.86  3.000
 MTB  H33   CHX  H32  107.60  3.000
 MTB  H33   CHX  H31  107.65  3.000
 MTB  H32   CHX  H31  108.03  3.000
 MTB  H33   CHX  CT3  109.64  3.000
 MTB  H32   CHX  CT3  112.88  3.000
 MTB  H31   CHX  CT3  110.85  3.000
 MTB  N1'   N1   C1   114.58  3.000
 MTB  N1    N1'  C1'  115.64  3.000
 MTB  HXT   OXT  C    109.89  3.000
 MTB  HO4'  O4'  C4'  110.56  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  CONST_34  HXT  OXT  C    C2    180.00   0.0  0
 MTB  Var_01    O    C    C2   C1     36.37  30.0  2
 MTB  Var_02    CHV  CT3  C3'  C2'     0.10  30.0  2
 MTB  Var_03    H11  CHV  CT3  C3'  -178.39  30.0  3
 MTB  Var_04    H21  CHW  CT3  C3'    59.11  30.0  3
 MTB  Var_05    H31  CHX  CT3  C3'   -57.05  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
 MTB  plan-3  HXT  0.020

