# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 00:57:15 2022
#   Inital geometry file: a 77 line input string
#   Ligand name: 3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1C(=N)N2CCCc3cccc1c23
#
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
 U1W  U1W  3-ethyl-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-2-imine  ligand  30  15  .  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_U1W
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
 U1W  C1   C  CR56  0   0.316   -7.6781   2.5162  7.3038
 U1W  C2   C  CR56  0   0.339   -8.6414   1.7251  6.6890
 U1W  C7   C  CR5   0   0.595   -6.6536   0.6282  6.6398
 U1W  C8   C  CH2   0  -0.290   -5.2891   2.4348  7.8254
 U1W  C9   C  CR16  0  -0.362   -9.2261   4.2244  7.7397
 U1W  C10  C  CH2   0  -0.486   -6.7317   4.4581  8.4543
 U1W  C12  C  CR16  0  -0.266  -10.2093   3.4524  7.1244
 U1W  C14  C  CH2   0  -0.486   -5.6848   3.4348  8.9151
 U1W  C15  C  CH3   0  -0.661   -8.5206  -0.3032  4.0581
 U1W  N3   N  NR5   0  -0.594   -6.4872   1.8362  7.2808
 U1W  C4   C  CR6   0   0.057   -7.9120   3.7607  7.8378
 U1W  N5   N  NR5   0  -0.581   -8.0006   0.5628  6.3121
 U1W  C6   C  CR16  0  -0.346   -9.9405   2.1888  6.5856
 U1W  N13  N  N     0  -0.721   -5.8143  -0.2956  6.3652
 U1W  H1   H  HCH2  0   0.260   -4.6517   1.6573  8.2485
 U1W  H2   H  HCH2  0   0.249   -4.7221   2.9329  7.0336
 U1W  H3   H  HCR6  0   0.241   -9.4844   5.1954  8.1451
 U1W  H4   H  HCH2  0   0.250   -6.2829   5.1420  7.7271
 U1W  H5   H  HCH2  0   0.256   -7.0434   5.0715  9.3016
 U1W  H6   H  HCH2  0   0.253   -9.6250  -0.6291  5.8862
 U1W  H7   H  HCH2  0   0.255   -8.0726  -1.4383  5.8383
 U1W  H8   H  HCR6  0   0.245  -11.2180   3.8394  7.0607
 U1W  H9   H  HCH2  0   0.244   -6.0739   2.8835  9.7745
 U1W  H10  H  HCH2  0   0.257   -4.7840   3.9495  9.2501
 U1W  H11  H  HCH3  0   0.234   -8.9891  -1.1379  3.5365
 U1W  H12  H  HCH3  0   0.230   -9.0406   0.6095  3.7658
 U1W  H13  H  HCH3  0   0.231   -7.4867  -0.2324  3.7208
 U1W  H14  H  HCR6  0   0.261  -10.7221   1.6104  6.1106
 U1W  H15  H  H     0   0.332   -4.8857  -0.0629  6.6945
 U1W  C11  C  CH2   0  -0.311   -8.5892  -0.5202  5.5612

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
 U1W  C15  C11  single    1.520  0.020  1.520
 U1W  C11  N5   single    1.443  0.020  1.443
 U1W  N5   C7   single    1.388  0.020  1.388
 U1W  N5   C2   single    1.380  0.020  1.380
 U1W  C6   C2   aromatic  1.383  0.020  1.383
 U1W  C6   C12  aromatic  1.400  0.020  1.400
 U1W  N13  C7   double    1.278  0.020  1.278
 U1W  C7   N3   single    1.378  0.020  1.378
 U1W  C2   C1   aromatic  1.390  0.020  1.390
 U1W  C12  C9   aromatic  1.393  0.020  1.393
 U1W  C1   N3   single    1.372  0.020  1.372
 U1W  C1   C4   aromatic  1.374  0.020  1.374
 U1W  N3   C8   single    1.446  0.020  1.446
 U1W  C9   C4   aromatic  1.397  0.020  1.397
 U1W  C4   C10  single    1.503  0.020  1.503
 U1W  C8   C14  single    1.531  0.020  1.531
 U1W  C10  C14  single    1.535  0.020  1.535
 U1W  C8   H1   single    0.970  0.020  1.090
 U1W  C8   H2   single    0.970  0.020  1.090
 U1W  C9   H3   single    0.930  0.020  1.080
 U1W  C10  H4   single    0.970  0.020  1.090
 U1W  C10  H5   single    0.970  0.020  1.090
 U1W  C11  H6   single    0.970  0.020  1.090
 U1W  C11  H7   single    0.970  0.020  1.090
 U1W  C12  H8   single    0.930  0.020  1.080
 U1W  C14  H9   single    0.970  0.020  1.090
 U1W  C14  H10  single    0.970  0.020  1.090
 U1W  C15  H11  single    0.970  0.020  1.090
 U1W  C15  H12  single    0.970  0.020  1.090
 U1W  C15  H13  single    0.970  0.020  1.090
 U1W  C6   H14  single    0.930  0.020  1.080
 U1W  N13  H15  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
 U1W  C4   C1   N3   127.10  3.000
 U1W  C4   C1   C2   124.70  3.000
 U1W  N3   C1   C2   108.19  3.000
 U1W  C6   C2   N5   134.28  3.000
 U1W  C6   C2   C1   119.55  3.000
 U1W  N5   C2   C1   106.17  3.000
 U1W  N13  C7   N5   123.55  3.000
 U1W  N13  C7   N3   130.88  3.000
 U1W  N5   C7   N3   105.57  3.000
 U1W  H2   C8   H1   107.60  3.000
 U1W  H2   C8   N3   110.20  3.000
 U1W  H1   C8   N3   109.59  3.000
 U1W  H2   C8   C14  110.60  3.000
 U1W  H1   C8   C14  109.91  3.000
 U1W  N3   C8   C14  108.93  3.000
 U1W  H3   C9   C4   119.70  3.000
 U1W  H3   C9   C12  119.57  3.000
 U1W  C4   C9   C12  120.72  3.000
 U1W  H5   C10  H4   106.37  3.000
 U1W  H5   C10  C4   110.79  3.000
 U1W  H4   C10  C4   109.83  3.000
 U1W  H5   C10  C14  109.66  3.000
 U1W  H4   C10  C14  109.66  3.000
 U1W  C4   C10  C14  110.45  3.000
 U1W  H8   C12  C6   118.62  3.000
 U1W  H8   C12  C9   119.05  3.000
 U1W  C6   C12  C9   122.32  3.000
 U1W  H10  C14  H9   106.91  3.000
 U1W  H10  C14  C10  109.94  3.000
 U1W  H9   C14  C10  109.25  3.000
 U1W  H10  C14  C8   108.27  3.000
 U1W  H9   C14  C8   108.80  3.000
 U1W  C10  C14  C8   113.46  3.000
 U1W  H13  C15  H12  108.37  3.000
 U1W  H13  C15  H11  108.01  3.000
 U1W  H12  C15  H11  107.92  3.000
 U1W  H13  C15  C11  110.98  3.000
 U1W  H12  C15  C11  111.29  3.000
 U1W  H11  C15  C11  110.15  3.000
 U1W  C8   N3   C7   129.68  3.000
 U1W  C8   N3   C1   120.52  3.000
 U1W  C7   N3   C1   109.73  3.000
 U1W  C10  C4   C9   127.84  3.000
 U1W  C10  C4   C1   116.48  3.000
 U1W  C9   C4   C1   115.68  3.000
 U1W  C11  N5   C7   123.65  3.000
 U1W  C7   N5   C2   110.28  3.000
 U1W  C11  N5   C2   125.79  3.000
 U1W  H14  C6   C12  120.85  3.000
 U1W  H14  C6   C2   122.14  3.000
 U1W  C12  C6   C2   117.01  3.000
 U1W  H15  N13  C7   111.50  3.000
 U1W  H7   C11  H6   106.88  3.000
 U1W  H7   C11  N5   107.86  3.000
 U1W  H6   C11  N5   107.89  3.000
 U1W  H7   C11  C15  110.51  3.000
 U1W  H6   C11  C15  110.58  3.000
 U1W  N5   C11  C15  112.88  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
 U1W  CONST_01  C12  C6   C2   C1      0.00   0.0  0
 U1W  CONST_02  C12  C9   C4   C1      0.00   0.0  0
 U1W  CONST_03  C9   C12  C6   C2      0.00   0.0  0
 U1W  CONST_04  C9   C4   C1   C2      0.00   0.0  0
 U1W  CONST_05  C6   C2   C1   C4      0.00   0.0  0
 U1W  CONST_06  C6   C12  C9   C4      0.00   0.0  0
 U1W  CONST_07  C7   N5   C2   C1      0.00   0.0  0
 U1W  CONST_08  N5   C7   N3   C1      0.00   0.0  0
 U1W  CONST_09  N3   C7   N5   C2      0.00   0.0  0
 U1W  CONST_10  C7   N3   C1   C2      0.00   0.0  0
 U1W  CONST_11  C8   N3   C1   C2    180.00   0.0  0
 U1W  CONST_12  N5   C7   N3   C8    180.00   0.0  0
 U1W  CONST_13  N5   C2   C1   N3      0.00   0.0  0
 U1W  CONST_14  C11  N5   C2   C1    180.00   0.0  0
 U1W  CONST_15  N13  C7   N3   C1    180.00   0.0  0
 U1W  CONST_16  N13  C7   N5   C2    180.00   0.0  0
 U1W  CONST_17  N13  C7   N3   C8      0.00   0.0  0
 U1W  CONST_18  N3   C7   N5   C11   180.00   0.0  0
 U1W  CONST_19  H14  C6   C2   C1    180.00   0.0  0
 U1W  CONST_20  H3   C9   C4   C1    180.00   0.0  0
 U1W  CONST_21  H8   C12  C6   C2    180.00   0.0  0
 U1W  CONST_22  N13  C7   N5   C11     0.00   0.0  0
 U1W  CONST_23  H15  N13  C7   N3      0.00   0.0  0
 U1W  Var_01    C14  C8   N3   C1     27.17  30.0  1
 U1W  Var_02    C14  C10  C4   C1    -25.18  30.0  1
 U1W  Var_03    C4   C10  C14  C8     51.84  30.0  1
 U1W  Var_04    N3   C8   C14  C10   -52.24  30.0  1
 U1W  Var_05    C15  C11  N5   C2     85.66  30.0  2
 U1W  Var_06    H11  C15  C11  N5   -179.18  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
 U1W  plan-1  C1   0.020
 U1W  plan-1  C2   0.020
 U1W  plan-1  C7   0.020
 U1W  plan-1  C8   0.020
 U1W  plan-1  C9   0.020
 U1W  plan-1  C10  0.020
 U1W  plan-1  C12  0.020
 U1W  plan-1  N3   0.020
 U1W  plan-1  C4   0.020
 U1W  plan-1  N5   0.020
 U1W  plan-1  C6   0.020
 U1W  plan-1  N13  0.020
 U1W  plan-1  H3   0.020
 U1W  plan-1  H8   0.020
 U1W  plan-1  H14  0.020
 U1W  plan-1  H15  0.020
 U1W  plan-1  C11  0.020

