# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 00:58:32 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (1Z)-2-(1H-indol-3-yl)ethanimine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N=CCc1c[nH]c2ccccc12
#
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
 TSH  TSH  (1Z)-2-(1H-indol-3-yl)ethanimine  ligand  22  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TSH
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
 TSH  N    N  N     0  -0.550   3.9583   0.5815   0.7026
 TSH  CA   C  C1    0  -0.011   2.7750   0.8388   0.3418
 TSH  CB   C  CH2   0  -0.605   2.1438   0.1760  -0.8467
 TSH  CG   C  CR5   0  -0.014   0.8552  -0.4872  -0.4757
 TSH  CD2  C  CR56  0   0.033  -0.4027   0.1540  -0.2330
 TSH  CE3  C  CR16  0  -0.368  -0.8392   1.4830  -0.2868
 TSH  CZ3  C  CR16  0  -0.269  -2.1585   1.7659   0.0082
 TSH  CH2  C  CR16  0  -0.283  -3.0573   0.7438   0.3581
 TSH  CZ2  C  CR16  0  -0.305  -2.6558  -0.5768   0.4185
 TSH  CE2  C  CR56  0   0.355  -1.3229  -0.8582   0.1206
 TSH  NE1  N  NR15  0  -0.686  -0.6509  -2.0443   0.0939
 TSH  CD1  C  CR15  0  -0.069   0.6496  -1.8208  -0.2601
 TSH  HN   H  H     0   0.342   4.2036   1.1243   1.5261
 TSH  HA   H  H     0   0.220   2.1319   1.5508   0.8682
 TSH  HB1  H  HCH2  0   0.265   1.9639   0.9387  -1.6126
 TSH  HB2  H  HCH2  0   0.258   2.8468  -0.5435  -1.2688
 TSH  HE3  H  HCR6  0   0.240  -0.1551   2.2797  -0.5553
 TSH  HZ3  H  HCR6  0   0.246  -2.5090   2.7894  -0.0275
 TSH  HH2  H  HCR6  0   0.249  -4.0850   0.9962   0.5853
 TSH  HZ2  H  HCR6  0   0.259  -3.3512  -1.3626   0.6862
 TSH  HE1  H  HNR5  0   0.409  -1.0461  -2.9481   0.2906
 TSH  HD1  H  HCR5  0   0.283   1.3455  -2.6412  -0.3402

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
 TSH  N    CA   double    1.264  0.020  1.264
 TSH  N    HN   single    0.890  0.020  1.040
 TSH  CA   CB   single    1.500  0.020  1.500
 TSH  CA   HA   single    0.930  0.020  1.080
 TSH  CB   CG   single    1.496  0.020  1.496
 TSH  CB   HB1  single    0.970  0.020  1.090
 TSH  CB   HB2  single    0.970  0.020  1.090
 TSH  CG   CD2  aromatic  1.433  0.020  1.433
 TSH  CG   CD1  aromatic  1.366  0.020  1.366
 TSH  CD2  CE3  aromatic  1.400  0.020  1.400
 TSH  CD2  CE2  aromatic  1.413  0.020  1.413
 TSH  CE3  CZ3  aromatic  1.381  0.020  1.381
 TSH  CE3  HE3  single    0.930  0.020  1.080
 TSH  CZ3  CH2  aromatic  1.405  0.020  1.405
 TSH  CZ3  HZ3  single    0.930  0.020  1.080
 TSH  CH2  CZ2  aromatic  1.382  0.020  1.382
 TSH  CH2  HH2  single    0.930  0.020  1.080
 TSH  CZ2  CE2  aromatic  1.394  0.020  1.394
 TSH  CZ2  HZ2  single    0.930  0.020  1.080
 TSH  CE2  NE1  aromatic  1.364  0.020  1.364
 TSH  NE1  CD1  aromatic  1.366  0.020  1.366
 TSH  NE1  HE1  single    0.860  0.020  1.020
 TSH  CD1  HD1  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
 TSH  HN   N    CA   110.41  3.000
 TSH  HA   CA   CB   114.92  3.000
 TSH  HA   CA   N    123.05  3.000
 TSH  CB   CA   N    122.03  3.000
 TSH  HB2  CB   HB1  107.12  3.000
 TSH  HB2  CB   CG   111.02  3.000
 TSH  HB1  CB   CG   109.91  3.000
 TSH  HB2  CB   CA   109.08  3.000
 TSH  HB1  CB   CA   108.38  3.000
 TSH  CG   CB   CA   111.21  3.000
 TSH  CD1  CG   CD2  106.14  3.000
 TSH  CD1  CG   CB   126.97  3.000
 TSH  CD2  CG   CB   126.87  3.000
 TSH  CE2  CD2  CE3  119.12  3.000
 TSH  CE2  CD2  CG   107.08  3.000
 TSH  CE3  CD2  CG   133.80  3.000
 TSH  HE3  CE3  CZ3  120.35  3.000
 TSH  HE3  CE3  CD2  120.70  3.000
 TSH  CZ3  CE3  CD2  118.95  3.000
 TSH  HZ3  CZ3  CH2  119.26  3.000
 TSH  HZ3  CZ3  CE3  119.73  3.000
 TSH  CH2  CZ3  CE3  121.01  3.000
 TSH  HH2  CH2  CZ2  119.31  3.000
 TSH  HH2  CH2  CZ3  119.34  3.000
 TSH  CZ2  CH2  CZ3  121.35  3.000
 TSH  HZ2  CZ2  CE2  121.35  3.000
 TSH  HZ2  CZ2  CH2  121.19  3.000
 TSH  CE2  CZ2  CH2  117.47  3.000
 TSH  NE1  CE2  CZ2  130.60  3.000
 TSH  NE1  CE2  CD2  107.29  3.000
 TSH  CZ2  CE2  CD2  122.11  3.000
 TSH  HE1  NE1  CD1  124.87  3.000
 TSH  HE1  NE1  CE2  125.74  3.000
 TSH  CD1  NE1  CE2  109.38  3.000
 TSH  HD1  CD1  NE1  120.59  3.000
 TSH  HD1  CD1  CG   129.30  3.000
 TSH  NE1  CD1  CG   110.11  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
 TSH  CONST_01  CZ3  CE3  CD2  CG   180.00   0.0  0
 TSH  CONST_02  CZ2  CE2  CD2  CG   180.00   0.0  0
 TSH  CONST_03  NE1  CE2  CD2  CG     0.00   0.0  0
 TSH  CONST_04  CE2  NE1  CD1  CG     0.00   0.0  0
 TSH  CONST_05  NE1  CD1  CG   CD2    0.00   0.0  0
 TSH  CONST_06  CH2  CZ3  CE3  CD2    0.00   0.0  0
 TSH  CONST_07  CH2  CZ2  CE2  CD2    0.00   0.0  0
 TSH  CONST_08  CD1  NE1  CE2  CD2    0.00   0.0  0
 TSH  CONST_09  CD1  CG   CD2  CE3  180.00   0.0  0
 TSH  CONST_10  CZ2  CE2  CD2  CE3    0.00   0.0  0
 TSH  CONST_11  NE1  CE2  CD2  CE3  180.00   0.0  0
 TSH  CONST_12  CZ2  CH2  CZ3  CE3    0.00   0.0  0
 TSH  CONST_13  CE2  CD2  CE3  CZ3    0.00   0.0  0
 TSH  CONST_14  CE2  CZ2  CH2  CZ3    0.00   0.0  0
 TSH  CONST_15  NE1  CE2  CZ2  CH2  180.00   0.0  0
 TSH  CONST_16  CD1  NE1  CE2  CZ2  180.00   0.0  0
 TSH  CONST_17  CD1  CG   CD2  CE2    0.00   0.0  0
 TSH  CONST_18  CE3  CD2  CG   CB     0.00   0.0  0
 TSH  CONST_19  CE2  CD2  CG   CB   180.00   0.0  0
 TSH  CONST_20  NE1  CD1  CG   CB   180.00   0.0  0
 TSH  CONST_21  HE3  CE3  CD2  CG     0.00   0.0  0
 TSH  CONST_22  HE1  NE1  CD1  CG   180.00   0.0  0
 TSH  CONST_23  HD1  CD1  CG   CD2  180.00   0.0  0
 TSH  CONST_24  HZ3  CZ3  CE3  CD2  180.00   0.0  0
 TSH  CONST_25  HZ2  CZ2  CE2  CD2  180.00   0.0  0
 TSH  CONST_26  HH2  CH2  CZ3  CE3  180.00   0.0  0
 TSH  Var_01    CD2  CG   CB   CA    76.07  30.0  2
 TSH  Var_02    CG   CB   CA   N    125.03  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
 TSH  plan-1  CB   0.020
 TSH  plan-1  CG   0.020
 TSH  plan-1  CD2  0.020
 TSH  plan-1  CE3  0.020
 TSH  plan-1  CZ3  0.020
 TSH  plan-1  CH2  0.020
 TSH  plan-1  CZ2  0.020
 TSH  plan-1  CE2  0.020
 TSH  plan-1  NE1  0.020
 TSH  plan-1  CD1  0.020
 TSH  plan-1  HE3  0.020
 TSH  plan-1  HZ3  0.020
 TSH  plan-1  HH2  0.020
 TSH  plan-1  HZ2  0.020
 TSH  plan-1  HE1  0.020
 TSH  plan-1  HD1  0.020
 TSH  plan-2  N    0.020
 TSH  plan-2  CA   0.020
 TSH  plan-2  CB   0.020
 TSH  plan-2  HN   0.020
 TSH  plan-2  HA   0.020

