# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 00:01:01 2022
#   Inital geometry file: a 63 line input string
#   Ligand name: 3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-imine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N=C1Sc2cccc3CCCN1c23
#
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
 U0Z  U0Z  3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-imine  ligand  23  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U0Z
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
 U0Z  C1   C  CR6   0   0.556  15.1858  -24.2844  17.3482
 U0Z  C2   C  CR6   0  -0.278  14.0449  -23.8234  17.9972
 U0Z  C7   C  C     0   0.242  16.0441  -22.2653  18.1228
 U0Z  C8   C  CH2   0  -0.278  17.5241  -23.7503  16.7940
 U0Z  C9   C  CH2   0  -0.483  16.4810  -25.9120  15.9988
 U0Z  C10  C  CR16  0  -0.333  14.0315  -26.2444  16.6821
 U0Z  C11  C  CR16  0  -0.263  12.8854  -25.7892  17.3274
 U0Z  C13  C  CH2   0  -0.487  17.6818  -25.2608  16.6811
 U0Z  N3   N  NT    0  -0.567  16.2633  -23.4331  17.4428
 U0Z  C4   C  CR6   0   0.059  15.2051  -25.4982  16.6748
 U0Z  S5   S  S2    0   0.145  14.3647  -22.2690  18.7334
 U0Z  C6   C  CR16  0  -0.315  12.8796  -24.5680  17.9948
 U0Z  N12  N  N     0  -0.656  16.9202  -21.3611  18.2651
 U0Z  H1   H  HCH2  0   0.265  18.3326  -23.3216  17.3836
 U0Z  H2   H  HCH2  0   0.250  17.5555  -23.2845  15.8049
 U0Z  H3   H  HCH2  0   0.253  16.4529  -25.6170  14.9451
 U0Z  H4   H  HCH2  0   0.260  16.5803  -26.9986  16.0128
 U0Z  H5   H  HCR6  0   0.252  14.0145  -27.2002  16.1723
 U0Z  H6   H  HCR6  0   0.255  11.9870  -26.3918  17.3142
 U0Z  H7   H  HCH2  0   0.245  17.8159  -25.6868  17.6785
 U0Z  H8   H  HCH2  0   0.259  18.5935  -25.4693  16.1207
 U0Z  H9   H  HCR6  0   0.267  11.9889  -24.2134  18.4962
 U0Z  H10  H  H     0   0.350  16.5885  -20.5730  18.8061

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
 U0Z  C9   C13  single    1.527  0.020  1.527
 U0Z  C9   C4   single    1.502  0.020  1.502
 U0Z  C13  C8   single    1.523  0.020  1.523
 U0Z  C10  C4   aromatic  1.391  0.020  1.391
 U0Z  C10  C11  aromatic  1.392  0.020  1.392
 U0Z  C4   C1   aromatic  1.388  0.020  1.388
 U0Z  C8   N3   single    1.453  0.020  1.453
 U0Z  C11  C6   aromatic  1.392  0.020  1.392
 U0Z  C1   N3   single    1.377  0.020  1.377
 U0Z  C1   C2   aromatic  1.391  0.020  1.391
 U0Z  N3   C7   single    1.369  0.020  1.369
 U0Z  C6   C2   aromatic  1.383  0.020  1.383
 U0Z  C2   S5   single    1.749  0.020  1.749
 U0Z  C7   N12  double    1.267  0.020  1.267
 U0Z  C7   S5   single    1.787  0.020  1.787
 U0Z  C8   H1   single    0.970  0.020  1.090
 U0Z  C8   H2   single    0.970  0.020  1.090
 U0Z  C9   H3   single    0.970  0.020  1.090
 U0Z  C9   H4   single    0.970  0.020  1.090
 U0Z  C10  H5   single    0.930  0.020  1.080
 U0Z  C11  H6   single    0.930  0.020  1.080
 U0Z  C13  H7   single    0.970  0.020  1.090
 U0Z  C13  H8   single    0.970  0.020  1.090
 U0Z  C6   H9   single    0.930  0.020  1.080
 U0Z  N12  H10  single    0.890  0.020  1.040

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
 U0Z  C4   C1   N3   124.28  3.000
 U0Z  N3   C1   C2   113.89  3.000
 U0Z  C4   C1   C2   121.83  3.000
 U0Z  C6   C2   S5   129.28  3.000
 U0Z  S5   C2   C1   109.93  3.000
 U0Z  C6   C2   C1   120.79  3.000
 U0Z  N12  C7   S5   127.80  3.000
 U0Z  S5   C7   N3   108.57  3.000
 U0Z  N12  C7   N3   123.63  3.000
 U0Z  H2   C8   H1   107.50  3.000
 U0Z  H2   C8   N3   109.62  3.000
 U0Z  H1   C8   N3   108.46  3.000
 U0Z  H2   C8   C13  110.64  3.000
 U0Z  H1   C8   C13  110.72  3.000
 U0Z  N3   C8   C13  109.85  3.000
 U0Z  H4   C9   H3   106.44  3.000
 U0Z  H4   C9   C4   110.23  3.000
 U0Z  H3   C9   C4   109.70  3.000
 U0Z  H4   C9   C13  110.33  3.000
 U0Z  H3   C9   C13  109.60  3.000
 U0Z  C4   C9   C13  110.45  3.000
 U0Z  H5   C10  C4   118.96  3.000
 U0Z  H5   C10  C11  119.59  3.000
 U0Z  C4   C10  C11  121.45  3.000
 U0Z  H6   C11  C6   119.42  3.000
 U0Z  H6   C11  C10  119.73  3.000
 U0Z  C6   C11  C10  120.85  3.000
 U0Z  H8   C13  H7   106.97  3.000
 U0Z  H8   C13  C9   110.27  3.000
 U0Z  H7   C13  C9   109.76  3.000
 U0Z  H8   C13  C8   108.32  3.000
 U0Z  H7   C13  C8   109.37  3.000
 U0Z  C9   C13  C8   112.01  3.000
 U0Z  C8   N3   C7   123.16  3.000
 U0Z  C7   N3   C1   115.87  3.000
 U0Z  C8   N3   C1   120.90  3.000
 U0Z  C10  C4   C9   124.84  3.000
 U0Z  C10  C4   C1   117.06  3.000
 U0Z  C9   C4   C1   118.10  3.000
 U0Z  C7   S5   C2    91.71  3.000
 U0Z  H9   C6   C11  120.88  3.000
 U0Z  H9   C6   C2   121.10  3.000
 U0Z  C11  C6   C2   118.02  3.000
 U0Z  H10  N12  C7   112.91  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
 U0Z  CONST_01  C11  C10  C4   C1    0.00   0.0  0
 U0Z  CONST_02  C11  C6   C2   C1    0.00   0.0  0
 U0Z  CONST_03  C10  C4   C1   C2    0.00   0.0  0
 U0Z  CONST_04  C10  C11  C6   C2    0.00   0.0  0
 U0Z  CONST_05  C6   C11  C10  C4    0.00   0.0  0
 U0Z  CONST_06  C6   C2   C1   C4    0.00   0.0  0
 U0Z  CONST_07  S5   C7   N3   C1    0.00   0.0  0
 U0Z  CONST_08  S5   C7   N3   C8  180.00   0.0  0
 U0Z  CONST_09  N12  C7   N3   C1  180.00   0.0  0
 U0Z  CONST_10  N12  C7   N3   C8    0.00   0.0  0
 U0Z  CONST_11  H5   C10  C4   C1  180.00   0.0  0
 U0Z  CONST_12  H9   C6   C2   C1  180.00   0.0  0
 U0Z  CONST_13  H6   C11  C6   C2  180.00   0.0  0
 U0Z  CONST_14  H10  N12  C7   N3  180.00   0.0  0
 U0Z  Var_01    C13  C9   C4   C1   25.94  30.0  1
 U0Z  Var_02    C13  C8   N3   C1  -28.13  30.0  1
 U0Z  Var_03    C4   C9   C13  C8  -52.78  30.0  1
 U0Z  Var_04    N3   C8   C13  C9   53.65  30.0  1

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
 U0Z  plan-1  C1   0.020
 U0Z  plan-1  C2   0.020
 U0Z  plan-1  C7   0.020
 U0Z  plan-1  C8   0.020
 U0Z  plan-1  C9   0.020
 U0Z  plan-1  C10  0.020
 U0Z  plan-1  C11  0.020
 U0Z  plan-1  N3   0.020
 U0Z  plan-1  C4   0.020
 U0Z  plan-1  S5   0.020
 U0Z  plan-1  C6   0.020
 U0Z  plan-1  N12  0.020
 U0Z  plan-1  H5   0.020
 U0Z  plan-1  H6   0.020
 U0Z  plan-1  H9   0.020
 U0Z  plan-1  H10  0.020

