# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 09:37:06 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: ~{N}-(2-azidoethyl)-1,2,3,4-tetrahydroacridin-9-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [N-]=[N+]=NCCNc1c2CCCCc2nc3ccccc13
#
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
 TZ2  TZ2  ~{N}-(2-azidoethyl)-1,2,3,4-tetrahydroacridin-9-amine  ligand  37  20  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TZ2
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
 TZ2  N20  N  N     -1  -0.220  -4.8592   1.6863   1.3269
 TZ2  N19  N  N      1   0.354  -4.6535   0.8637   0.5879
 TZ2  N18  N  N      0  -0.361  -4.5350  -0.0693  -0.1848
 TZ2  C28  C  CH2    0  -0.326  -3.2826  -0.1283  -0.9449
 TZ2  C29  C  CH2    0  -0.330  -2.1347  -0.6721  -0.1011
 TZ2  N7   N  NH1    0  -0.680  -0.9311  -0.7991  -0.9102
 TZ2  C30  C  CR6    0   0.354   0.3080  -0.4248  -0.4046
 TZ2  C39  C  CR6    0  -0.014   0.5981   0.9049  -0.1398
 TZ2  C40  C  CH2    0  -0.492  -0.4006   1.9922  -0.4603
 TZ2  C41  C  CH2    0  -0.439  -0.0024   3.3836   0.0178
 TZ2  C42  C  CH2    0  -0.448   1.4709   3.6530  -0.2271
 TZ2  C38  C  CH2    0  -0.508   2.2964   2.6561   0.5697
 TZ2  C37  C  CR6    0   0.171   1.9092   1.2259   0.2997
 TZ2  N8   N  N      0  -0.481   2.8595   0.3387   0.4728
 TZ2  C33  C  CR66   0   0.160   2.5923  -0.9611   0.2332
 TZ2  C31  C  CR66   0   0.054   1.3222  -1.4089  -0.2003
 TZ2  C34  C  CR16   0  -0.297   3.6281  -1.9040   0.4312
 TZ2  C35  C  CR16   0  -0.265   3.4075  -3.2379   0.2246
 TZ2  C36  C  CR16   0  -0.255   2.1366  -3.6891  -0.1825
 TZ2  C32  C  CR16   0  -0.339   1.1192  -2.7959  -0.3887
 TZ2  H3   H  HCH2   0   0.269  -3.4737  -0.7985  -1.7808
 TZ2  H4   H  HCH2   0   0.255  -3.0232   0.8478  -1.3637
 TZ2  H5   H  HCH2   0   0.256  -1.9381  -0.0239   0.7527
 TZ2  H6   H  HCH2   0   0.266  -2.4223  -1.6420   0.3155
 TZ2  H7   H  HNH1   0   0.385  -0.9085  -1.6870  -1.3873
 TZ2  H8   H  HCH2   0   0.246  -0.5418   1.9997  -1.5471
 TZ2  H9   H  HCH2   0   0.237  -1.3806   1.7640  -0.0439
 TZ2  H10  H  HCH2   0   0.240  -0.6282   4.1247  -0.4829
 TZ2  H11  H  HCH2   0   0.224  -0.2063   3.4770   1.0889
 TZ2  H12  H  HCH2   0   0.225   1.6975   3.5625  -1.2942
 TZ2  H13  H  HCH2   0   0.240   1.7333   4.6708   0.0663
 TZ2  H14  H  HCH2   0   0.251   3.3632   2.7671   0.3704
 TZ2  H15  H  HCH2   0   0.249   2.1634   2.8549   1.6396
 TZ2  H16  H  HCR6   0   0.255   4.5948  -1.5389   0.7543
 TZ2  H17  H  HCR6   0   0.259   4.2054  -3.9519   0.3815
 TZ2  H18  H  HCR6   0   0.260   1.9611  -4.7471  -0.3252
 TZ2  H19  H  HCR6   0   0.247   0.1510  -3.1784  -0.6850

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
 TZ2  C41  C40  single    1.524  0.020  1.524
 TZ2  C41  C42  single    1.518  0.020  1.518
 TZ2  C40  C39  single    1.511  0.020  1.511
 TZ2  C42  C38  single    1.520  0.020  1.520
 TZ2  C28  N18  single    1.466  0.020  1.466
 TZ2  C28  C29  single    1.525  0.020  1.525
 TZ2  N7   C29  single    1.456  0.020  1.456
 TZ2  N7   C30  single    1.390  0.020  1.390
 TZ2  C39  C30  aromatic  1.386  0.020  1.386
 TZ2  C39  C37  aromatic  1.420  0.020  1.420
 TZ2  N18  N19  double    1.217  0.020  1.217
 TZ2  N19  N20  double    1.125  0.020  1.125
 TZ2  C38  C37  single    1.506  0.020  1.506
 TZ2  C30  C31  aromatic  1.428  0.020  1.428
 TZ2  C37  N8   aromatic  1.312  0.020  1.312
 TZ2  C31  C32  aromatic  1.414  0.020  1.414
 TZ2  C31  C33  aromatic  1.415  0.020  1.415
 TZ2  N8   C33  aromatic  1.348  0.020  1.348
 TZ2  C32  C36  aromatic  1.369  0.020  1.369
 TZ2  C33  C34  aromatic  1.415  0.020  1.415
 TZ2  C36  C35  aromatic  1.409  0.020  1.409
 TZ2  C34  C35  aromatic  1.368  0.020  1.368
 TZ2  C28  H3   single    0.970  0.020  1.090
 TZ2  C28  H4   single    0.970  0.020  1.090
 TZ2  C29  H5   single    0.970  0.020  1.090
 TZ2  C29  H6   single    0.970  0.020  1.090
 TZ2  N7   H7   single    0.890  0.020  1.040
 TZ2  C40  H8   single    0.970  0.020  1.090
 TZ2  C40  H9   single    0.970  0.020  1.090
 TZ2  C41  H10  single    0.970  0.020  1.090
 TZ2  C41  H11  single    0.970  0.020  1.090
 TZ2  C42  H12  single    0.970  0.020  1.090
 TZ2  C42  H13  single    0.970  0.020  1.090
 TZ2  C38  H14  single    0.970  0.020  1.090
 TZ2  C38  H15  single    0.970  0.020  1.090
 TZ2  C34  H16  single    0.930  0.020  1.080
 TZ2  C35  H17  single    0.930  0.020  1.080
 TZ2  C36  H18  single    0.930  0.020  1.080
 TZ2  C32  H19  single    0.930  0.020  1.080

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
 TZ2  N18  N19  N20  174.55  3.000
 TZ2  C28  N18  N19  116.30  3.000
 TZ2  H4   C28  H3   107.30  3.000
 TZ2  H4   C28  C29  110.59  3.000
 TZ2  H3   C28  C29  109.73  3.000
 TZ2  H4   C28  N18  111.42  3.000
 TZ2  H3   C28  N18  105.84  3.000
 TZ2  C29  C28  N18  111.74  3.000
 TZ2  H6   C29  H5   106.05  3.000
 TZ2  H6   C29  N7   110.59  3.000
 TZ2  H5   C29  N7   109.76  3.000
 TZ2  H6   C29  C28  109.21  3.000
 TZ2  H5   C29  C28  110.92  3.000
 TZ2  N7   C29  C28  110.24  3.000
 TZ2  H7   N7   C30  112.92  3.000
 TZ2  H7   N7   C29  111.00  3.000
 TZ2  C30  N7   C29  120.76  3.000
 TZ2  C31  C30  C39  119.02  3.000
 TZ2  C31  C30  N7   119.98  3.000
 TZ2  C39  C30  N7   120.96  3.000
 TZ2  C37  C39  C40  120.90  3.000
 TZ2  C37  C39  C30  117.99  3.000
 TZ2  C40  C39  C30  120.75  3.000
 TZ2  H9   C40  H8   105.35  3.000
 TZ2  H9   C40  C41  107.84  3.000
 TZ2  H8   C40  C41  109.78  3.000
 TZ2  H9   C40  C39  111.29  3.000
 TZ2  H8   C40  C39  107.49  3.000
 TZ2  C41  C40  C39  114.69  3.000
 TZ2  H11  C41  H10  106.51  3.000
 TZ2  H11  C41  C42  108.89  3.000
 TZ2  H10  C41  C42  111.22  3.000
 TZ2  H11  C41  C40  109.65  3.000
 TZ2  H10  C41  C40  109.03  3.000
 TZ2  C42  C41  C40  111.41  3.000
 TZ2  H13  C42  H12  106.83  3.000
 TZ2  H13  C42  C38  109.89  3.000
 TZ2  H12  C42  C38  110.15  3.000
 TZ2  H13  C42  C41  110.83  3.000
 TZ2  H12  C42  C41  110.09  3.000
 TZ2  C38  C42  C41  109.04  3.000
 TZ2  H15  C38  H14  106.16  3.000
 TZ2  H15  C38  C37  108.42  3.000
 TZ2  H14  C38  C37  108.38  3.000
 TZ2  H15  C38  C42  109.07  3.000
 TZ2  H14  C38  C42  111.63  3.000
 TZ2  C37  C38  C42  112.91  3.000
 TZ2  N8   C37  C38  115.62  3.000
 TZ2  N8   C37  C39  123.85  3.000
 TZ2  C38  C37  C39  120.51  3.000
 TZ2  C33  N8   C37  119.02  3.000
 TZ2  C34  C33  C31  119.29  3.000
 TZ2  C34  C33  N8   118.20  3.000
 TZ2  C31  C33  N8   122.51  3.000
 TZ2  C32  C31  C33  118.69  3.000
 TZ2  C33  C31  C30  117.60  3.000
 TZ2  C32  C31  C30  123.70  3.000
 TZ2  H16  C34  C35  121.20  3.000
 TZ2  H16  C34  C33  118.08  3.000
 TZ2  C35  C34  C33  120.71  3.000
 TZ2  H17  C35  C36  119.71  3.000
 TZ2  H17  C35  C34  120.18  3.000
 TZ2  C36  C35  C34  120.11  3.000
 TZ2  H18  C36  C32  119.83  3.000
 TZ2  H18  C36  C35  119.85  3.000
 TZ2  C32  C36  C35  120.32  3.000
 TZ2  H19  C32  C36  118.38  3.000
 TZ2  H19  C32  C31  120.76  3.000
 TZ2  C36  C32  C31  120.86  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
 TZ2  CONST_01  N8   C37  C39  C30    0.00   0.0  0
 TZ2  CONST_02  C36  C32  C31  C30  180.00   0.0  0
 TZ2  CONST_03  N8   C33  C31  C30    0.00   0.0  0
 TZ2  CONST_04  C34  C33  C31  C30  180.00   0.0  0
 TZ2  CONST_05  C32  C31  C30  C39  180.00   0.0  0
 TZ2  CONST_06  C33  C31  C30  C39    0.00   0.0  0
 TZ2  CONST_07  C33  N8   C37  C39    0.00   0.0  0
 TZ2  CONST_08  C31  C30  C39  C37    0.00   0.0  0
 TZ2  CONST_09  C31  C33  N8   C37    0.00   0.0  0
 TZ2  CONST_10  C34  C33  N8   C37  180.00   0.0  0
 TZ2  CONST_11  C32  C31  C33  N8   180.00   0.0  0
 TZ2  CONST_12  C35  C34  C33  N8   180.00   0.0  0
 TZ2  CONST_13  C36  C32  C31  C33    0.00   0.0  0
 TZ2  CONST_14  C36  C35  C34  C33    0.00   0.0  0
 TZ2  CONST_15  C35  C36  C32  C31    0.00   0.0  0
 TZ2  CONST_16  C35  C34  C33  C31    0.00   0.0  0
 TZ2  CONST_17  C32  C31  C33  C34    0.00   0.0  0
 TZ2  CONST_18  C32  C36  C35  C34    0.00   0.0  0
 TZ2  CONST_19  C40  C39  C30  N7     0.00   0.0  0
 TZ2  CONST_20  C37  C39  C30  N7   180.00   0.0  0
 TZ2  CONST_21  C32  C31  C30  N7     0.00   0.0  0
 TZ2  CONST_22  C33  C31  C30  N7   180.00   0.0  0
 TZ2  CONST_23  H19  C32  C31  C30    0.00   0.0  0
 TZ2  CONST_24  H16  C34  C33  N8     0.00   0.0  0
 TZ2  CONST_25  H17  C35  C34  C33  180.00   0.0  0
 TZ2  CONST_26  H18  C36  C32  C31  180.00   0.0  0
 TZ2  Var_01    C41  C40  C39  C30  173.94  30.0  1
 TZ2  Var_02    C42  C41  C40  C39   41.63  30.0  1
 TZ2  Var_03    C42  C38  C37  C39  -26.01  30.0  1
 TZ2  Var_04    C38  C42  C41  C40  -62.12  30.0  1
 TZ2  Var_05    C37  C38  C42  C41   53.64  30.0  1
 TZ2  Var_06    C30  N7   C29  C28  138.04  30.0  1
 TZ2  Var_07    C29  C28  N18  N19   78.31  30.0  1
 TZ2  Var_08    N7   C29  C28  N18  176.28  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
 TZ2  plan-1  N7   0.020
 TZ2  plan-1  C30  0.020
 TZ2  plan-1  C39  0.020
 TZ2  plan-1  C40  0.020
 TZ2  plan-1  C38  0.020
 TZ2  plan-1  C37  0.020
 TZ2  plan-1  N8   0.020
 TZ2  plan-1  C33  0.020
 TZ2  plan-1  C31  0.020
 TZ2  plan-1  C34  0.020
 TZ2  plan-1  C35  0.020
 TZ2  plan-1  C36  0.020
 TZ2  plan-1  C32  0.020
 TZ2  plan-1  H16  0.020
 TZ2  plan-1  H17  0.020
 TZ2  plan-1  H18  0.020
 TZ2  plan-1  H19  0.020
 TZ2  plan-2  C29  0.020
 TZ2  plan-2  N7   0.020
 TZ2  plan-2  C30  0.020
 TZ2  plan-2  H7   0.020
 TZ2  plan-3  N20  0.020
 TZ2  plan-3  N19  0.020
 TZ2  plan-3  N18  0.020
 TZ2  plan-3  C28  0.020

