# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 09:13:43 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 3-[(Z)-2-isocyanoethenyl]-1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [C-]#[N+]\C=C/c1c[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
 8XL  8XL  3-[(Z)-2-isocyanoethenyl]-1H-indole  ligand  21  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8XL
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
 8XL  C10  C  CR16   0  -0.283  -12.1679  -20.2097  -41.3272
 8XL  C13  C  CR56   0   0.052  -14.7226  -20.1845  -40.2263
 8XL  C01  C  C     -1  -0.140  -19.4340  -18.3252  -38.7793
 8XL  N02  N  N      1  -0.239  -18.8344  -19.3244  -38.7129
 8XL  C03  C  C1     0  -0.093  -18.1681  -20.5157  -38.6065
 8XL  C04  C  C1     0  -0.350  -16.9321  -20.7219  -39.0841
 8XL  C05  C  CR5    0   0.003  -16.0464  -19.8285  -39.7807
 8XL  C06  C  CR15   0  -0.045  -16.2317  -18.5157  -40.1694
 8XL  N07  N  NR15   0  -0.675  -15.1280  -18.0658  -40.8077
 8XL  C08  C  CR56   0   0.359  -14.1819  -19.0528  -40.8649
 8XL  C09  C  CR16   0  -0.296  -12.9054  -19.0457  -41.4220
 8XL  C11  C  CR16   0  -0.261  -12.6866  -21.3511  -40.6945
 8XL  C12  C  CR16   0  -0.368  -13.9539  -21.3492  -40.1442
 8XL  H6   H  HCR6   0   0.254  -11.1720  -20.2442  -41.7492
 8XL  H1   H  H      0   0.309  -18.7136  -21.2984  -38.0997
 8XL  H2   H  H      0   0.300  -16.5514  -21.7219  -38.9116
 8XL  H3   H  HCR5   0   0.288  -17.0760  -17.8604  -40.0393
 8XL  H4   H  HNR5   0   0.419  -15.0307  -17.1389  -41.1897
 8XL  H5   H  HCR6   0   0.265  -12.5085  -18.1652  -41.9103
 8XL  H7   H  HCR6   0   0.252  -12.0805  -22.2460  -40.6409
 8XL  H8   H  HCR6   0   0.250  -14.3393  -22.2387  -39.6607

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
 8XL  C09  C10  aromatic  1.381  0.020  1.381
 8XL  C09  C08  aromatic  1.393  0.020  1.393
 8XL  C10  C11  aromatic  1.404  0.020  1.404
 8XL  C08  N07  aromatic  1.368  0.020  1.368
 8XL  C08  C13  aromatic  1.407  0.020  1.407
 8XL  C11  C12  aromatic  1.382  0.020  1.382
 8XL  N07  C06  aromatic  1.352  0.020  1.352
 8XL  C13  C12  aromatic  1.398  0.020  1.398
 8XL  C13  C05  aromatic  1.441  0.020  1.441
 8XL  C06  C05  aromatic  1.382  0.020  1.382
 8XL  C05  C04  single    1.438  0.020  1.438
 8XL  C01  N02  triple    1.167  0.020  1.167
 8XL  N02  C03  single    1.369  0.020  1.369
 8XL  C04  C03  double    1.341  0.020  1.341
 8XL  C10  H6   single    0.930  0.020  1.080
 8XL  C03  H1   single    0.930  0.020  1.080
 8XL  C04  H2   single    0.930  0.020  1.080
 8XL  C06  H3   single    0.930  0.020  1.080
 8XL  N07  H4   single    0.860  0.020  1.020
 8XL  C09  H5   single    0.930  0.020  1.080
 8XL  C11  H7   single    0.930  0.020  1.080
 8XL  C12  H8   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
 8XL  H6   C10  C11  119.32  3.000
 8XL  H6   C10  C09  119.44  3.000
 8XL  C11  C10  C09  121.24  3.000
 8XL  C12  C13  C08  119.03  3.000
 8XL  C12  C13  C05  133.84  3.000
 8XL  C08  C13  C05  107.13  3.000
 8XL  C03  N02  C01  180.00  3.000
 8XL  H1   C03  C04  121.40  3.000
 8XL  H1   C03  N02  114.91  3.000
 8XL  C04  C03  N02  123.69  3.000
 8XL  H2   C04  C05  115.72  3.000
 8XL  H2   C04  C03  114.14  3.000
 8XL  C05  C04  C03  130.14  3.000
 8XL  C06  C05  C04  130.09  3.000
 8XL  C04  C05  C13  124.19  3.000
 8XL  C06  C05  C13  105.72  3.000
 8XL  H3   C06  N07  119.65  3.000
 8XL  H3   C06  C05  130.50  3.000
 8XL  N07  C06  C05  109.85  3.000
 8XL  H4   N07  C08  125.53  3.000
 8XL  H4   N07  C06  124.34  3.000
 8XL  C08  N07  C06  110.12  3.000
 8XL  C09  C08  N07  130.29  3.000
 8XL  N07  C08  C13  107.19  3.000
 8XL  C09  C08  C13  122.53  3.000
 8XL  H5   C09  C08  121.38  3.000
 8XL  H5   C09  C10  121.39  3.000
 8XL  C08  C09  C10  117.23  3.000
 8XL  H7   C11  C12  119.68  3.000
 8XL  H7   C11  C10  119.18  3.000
 8XL  C12  C11  C10  121.15  3.000
 8XL  H8   C12  C11  120.20  3.000
 8XL  H8   C12  C13  120.97  3.000
 8XL  C11  C12  C13  118.82  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
 8XL  CONST_01  N07  C08  C09  C10   180.00   0.0  0
 8XL  CONST_02  C13  C08  C09  C10     0.00   0.0  0
 8XL  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 8XL  CONST_04  C06  N07  C08  C13     0.00   0.0  0
 8XL  CONST_05  N07  C06  C05  C13     0.00   0.0  0
 8XL  CONST_06  C09  C08  C13  C05   180.00   0.0  0
 8XL  CONST_07  N07  C08  C13  C05     0.00   0.0  0
 8XL  CONST_08  C11  C12  C13  C05   180.00   0.0  0
 8XL  CONST_09  C08  N07  C06  C05     0.00   0.0  0
 8XL  CONST_10  C09  C08  N07  C06   180.00   0.0  0
 8XL  CONST_11  C08  C13  C05  C06     0.00   0.0  0
 8XL  CONST_12  C12  C13  C05  C06   180.00   0.0  0
 8XL  CONST_13  C12  C13  C08  N07   180.00   0.0  0
 8XL  CONST_14  C11  C10  C09  C08     0.00   0.0  0
 8XL  CONST_15  C11  C12  C13  C08     0.00   0.0  0
 8XL  CONST_16  C12  C11  C10  C09     0.00   0.0  0
 8XL  CONST_17  C12  C13  C08  C09     0.00   0.0  0
 8XL  CONST_18  C08  C13  C05  C04   180.00   0.0  0
 8XL  CONST_19  C12  C13  C05  C04     0.00   0.0  0
 8XL  CONST_20  N07  C06  C05  C04   180.00   0.0  0
 8XL  CONST_21  H8   C12  C11  C10   180.00   0.0  0
 8XL  CONST_22  H5   C09  C08  C13   180.00   0.0  0
 8XL  CONST_23  H4   N07  C08  C13   180.00   0.0  0
 8XL  CONST_24  H7   C11  C12  C13   180.00   0.0  0
 8XL  CONST_25  H3   C06  C05  C13   180.00   0.0  0
 8XL  CONST_26  H6   C10  C09  C08   180.00   0.0  0
 8XL  Var_01    C03  C04  C05  C13   179.16  30.0  2
 8XL  Var_02    C05  C04  C03  N02    -0.16   0.0  2
 8XL  Var_03    C04  C03  N02  C01  -174.48  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
 8XL  plan-1  C10  0.020
 8XL  plan-1  C13  0.020
 8XL  plan-1  C04  0.020
 8XL  plan-1  C05  0.020
 8XL  plan-1  C06  0.020
 8XL  plan-1  N07  0.020
 8XL  plan-1  C08  0.020
 8XL  plan-1  C09  0.020
 8XL  plan-1  C11  0.020
 8XL  plan-1  C12  0.020
 8XL  plan-1  H6   0.020
 8XL  plan-1  H3   0.020
 8XL  plan-1  H4   0.020
 8XL  plan-1  H5   0.020
 8XL  plan-1  H7   0.020
 8XL  plan-1  H8   0.020
 8XL  plan-2  N02  0.020
 8XL  plan-2  C03  0.020
 8XL  plan-2  C04  0.020
 8XL  plan-2  C05  0.020
 8XL  plan-2  H1   0.020
 8XL  plan-2  H2   0.020

