# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 11:42:41 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: (2R,3S,5R,7S)-2-(pyridin-3-yl)-1-azatricyclo[3.3.1.1~3,7~]decane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1[C@@H]2CC3C[C@H]1CN(C2)[C@H]3c4cccnc4
#
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
 TI4  TI4  (2R,3S,5R,7S)-2-(pyridin-3-yl)-1-azatricyclo[3.3.1.1~3,7~]decane  ligand  34  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TI4
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
 TI4  C1    C  CR16  0  -0.320   3.4616   1.1039  -0.0784
 TI4  C2    C  CR16  0  -0.080   4.0700  -0.1387  -0.0382
 TI4  N3    N  N     0  -0.404   3.4067  -1.2557   0.2436
 TI4  C4    C  CR16  0  -0.076   2.1068  -1.1621   0.4891
 TI4  C5    C  CR6   0   0.013   1.3853   0.0323   0.4737
 TI4  C6    C  CR16  0  -0.205   2.1012   1.1870   0.1835
 TI4  C7    C  CH1   0  -0.143  -0.0875   0.0244   0.8274
 TI4  N8    N  NT    0  -0.400  -0.7429  -1.1706   0.2874
 TI4  C9    C  CH2   0  -0.324  -2.0805  -1.2922   0.8615
 TI4  C10   C  CH1   0  -0.246  -2.9530  -0.0865   0.5048
 TI4  C11   C  CH2   0  -0.426  -2.2745   1.1784   1.0356
 TI4  C12   C  CH1   0  -0.271  -0.8692   1.2899   0.4330
 TI4  C13   C  CH2   0  -0.431  -0.9805   1.3810  -1.0915
 TI4  C14   C  CH1   0  -0.244  -1.6631   0.1155  -1.6160
 TI4  C15   C  CH2   0  -0.428  -3.0688   0.0011  -1.0198
 TI4  C16   C  CH2   0  -0.325  -0.8417  -1.0965  -1.1700
 TI4  H1    H  HCR6  0   0.268   4.0385   1.9891  -0.3092
 TI4  H2    H  HCR6  0   0.260   5.1312  -0.2391  -0.2380
 TI4  H4    H  HCR6  0   0.253   1.5895  -2.0893   0.7094
 TI4  H6    H  HCR6  0   0.266   1.6151   2.1540   0.1590
 TI4  H7    H  HCH1  0   0.262  -0.1378  -0.0652   1.9214
 TI4  H92   H  HCH2  0   0.234  -2.5340  -2.2184   0.4944
 TI4  H93   H  HCH2  0   0.234  -1.9874  -1.3937   1.9475
 TI4  H10   H  HCH1  0   0.227  -3.9436  -0.2045   0.9538
 TI4  H113  H  HCH2  0   0.228  -2.8630   2.0636   0.7751
 TI4  H112  H  HCH2  0   0.229  -2.2141   1.1491   2.1287
 TI4  H12   H  HCH1  0   0.237  -0.3795   2.1798   0.8377
 TI4  H133  H  HCH2  0   0.230  -1.5551   2.2700  -1.3700
 TI4  H132  H  HCH2  0   0.233   0.0064   1.4955  -1.5506
 TI4  H14   H  HCH1  0   0.227  -1.7146   0.1400  -2.7085
 TI4  H152  H  HCH2  0   0.225  -3.5738  -0.8873  -1.4143
 TI4  H153  H  HCH2  0   0.224  -3.6780   0.8637  -1.3088
 TI4  H163  H  HCH2  0   0.238   0.1640  -1.0569  -1.5973
 TI4  H162  H  HCH2  0   0.236  -1.2997  -2.0236  -1.5274

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
 TI4  N3   C4    aromatic  1.326  0.020  1.326
 TI4  N3   C2    aromatic  1.329  0.020  1.329
 TI4  C4   C5    aromatic  1.395  0.020  1.395
 TI4  C11  C12   single    1.533  0.020  1.533
 TI4  C11  C10   single    1.530  0.020  1.530
 TI4  C12  C7    single    1.539  0.020  1.539
 TI4  C12  C13   single    1.531  0.020  1.531
 TI4  C2   C1    aromatic  1.384  0.020  1.384
 TI4  C5   C7    single    1.515  0.020  1.515
 TI4  C5   C6    aromatic  1.389  0.020  1.389
 TI4  C7   N8    single    1.466  0.020  1.466
 TI4  C1   C6    aromatic  1.388  0.020  1.388
 TI4  C13  C14   single    1.531  0.020  1.531
 TI4  C10  C9    single    1.530  0.020  1.530
 TI4  C10  C15   single    1.531  0.020  1.531
 TI4  C9   N8    single    1.461  0.020  1.461
 TI4  N8   C16   single    1.463  0.020  1.463
 TI4  C15  C14   single    1.531  0.020  1.531
 TI4  C14  C16   single    1.531  0.020  1.531
 TI4  C1   H1    single    0.930  0.020  1.080
 TI4  C2   H2    single    0.930  0.020  1.080
 TI4  C4   H4    single    0.930  0.020  1.080
 TI4  C6   H6    single    0.930  0.020  1.080
 TI4  C7   H7    single    0.970  0.020  1.090
 TI4  C9   H92   single    0.970  0.020  1.090
 TI4  C9   H93   single    0.970  0.020  1.090
 TI4  C10  H10   single    0.970  0.020  1.090
 TI4  C11  H113  single    0.970  0.020  1.090
 TI4  C11  H112  single    0.970  0.020  1.090
 TI4  C12  H12   single    0.970  0.020  1.090
 TI4  C13  H133  single    0.970  0.020  1.090
 TI4  C13  H132  single    0.970  0.020  1.090
 TI4  C14  H14   single    0.970  0.020  1.090
 TI4  C15  H152  single    0.970  0.020  1.090
 TI4  C15  H153  single    0.970  0.020  1.090
 TI4  C16  H163  single    0.970  0.020  1.090
 TI4  C16  H162  single    0.970  0.020  1.090

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
 TI4  H1    C1   C6    120.94  3.000
 TI4  H1    C1   C2    120.43  3.000
 TI4  C6    C1   C2    118.63  3.000
 TI4  H2    C2   N3    116.71  3.000
 TI4  H2    C2   C1    120.53  3.000
 TI4  N3    C2   C1    122.76  3.000
 TI4  C4    N3   C2    117.98  3.000
 TI4  H4    C4   C5    119.17  3.000
 TI4  H4    C4   N3    116.42  3.000
 TI4  C5    C4   N3    124.41  3.000
 TI4  C7    C5   C6    123.65  3.000
 TI4  C6    C5   C4    116.57  3.000
 TI4  C7    C5   C4    119.72  3.000
 TI4  H6    C6   C5    121.05  3.000
 TI4  H6    C6   C1    119.30  3.000
 TI4  C5    C6   C1    119.65  3.000
 TI4  H7    C7   C12   107.40  3.000
 TI4  H7    C7   N8    106.25  3.000
 TI4  C12   C7   N8    110.42  3.000
 TI4  H7    C7   C5    106.11  3.000
 TI4  N8    C7   C5    110.66  3.000
 TI4  C12   C7   C5    115.46  3.000
 TI4  C16   N8   C9    109.51  3.000
 TI4  C16   N8   C7    110.85  3.000
 TI4  C9    N8   C7    109.42  3.000
 TI4  H93   C9   H92   106.83  3.000
 TI4  H93   C9   C10   110.66  3.000
 TI4  H92   C9   C10   110.62  3.000
 TI4  H93   C9   N8    108.65  3.000
 TI4  H92   C9   N8    108.54  3.000
 TI4  C10   C9   N8    111.39  3.000
 TI4  H10   C10  C15   110.26  3.000
 TI4  H10   C10  C11   110.38  3.000
 TI4  C15   C10  C11   109.36  3.000
 TI4  H10   C10  C9    109.61  3.000
 TI4  C15   C10  C9    108.68  3.000
 TI4  C11   C10  C9    108.52  3.000
 TI4  H112  C11  H113  106.79  3.000
 TI4  H112  C11  C12   110.11  3.000
 TI4  H113  C11  C12   109.91  3.000
 TI4  H112  C11  C10   110.40  3.000
 TI4  H113  C11  C10   110.34  3.000
 TI4  C12   C11  C10   109.28  3.000
 TI4  H12   C12  C13   110.64  3.000
 TI4  H12   C12  C11   108.92  3.000
 TI4  C13   C12  C11   109.21  3.000
 TI4  H12   C12  C7    110.30  3.000
 TI4  C13   C12  C7    109.94  3.000
 TI4  C11   C12  C7    107.76  3.000
 TI4  H132  C13  H133  106.36  3.000
 TI4  H132  C13  C14   110.18  3.000
 TI4  H133  C13  C14   110.50  3.000
 TI4  H132  C13  C12   111.00  3.000
 TI4  H133  C13  C12   109.86  3.000
 TI4  C14   C13  C12   108.93  3.000
 TI4  H14   C14  C16   109.51  3.000
 TI4  H14   C14  C15   110.32  3.000
 TI4  C16   C14  C15   108.67  3.000
 TI4  H14   C14  C13   110.17  3.000
 TI4  C16   C14  C13   108.39  3.000
 TI4  C15   C14  C13   109.74  3.000
 TI4  H153  C15  H152  106.70  3.000
 TI4  H153  C15  C14   110.44  3.000
 TI4  H152  C15  C14   110.10  3.000
 TI4  H153  C15  C10   110.48  3.000
 TI4  H152  C15  C10   110.30  3.000
 TI4  C14   C15  C10   108.81  3.000
 TI4  H162  C16  H163  106.75  3.000
 TI4  H162  C16  C14   110.56  3.000
 TI4  H163  C16  C14   110.55  3.000
 TI4  H162  C16  N8    108.11  3.000
 TI4  H163  C16  N8    109.21  3.000
 TI4  C14   C16  N8    111.51  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
 TI4  CONST_01  C4   N3   C2  C1    0.00   0.0  0
 TI4  CONST_02  C4   C5   C6  C1    0.00   0.0  0
 TI4  CONST_03  C5   C4   N3  C2    0.00   0.0  0
 TI4  CONST_04  C5   C6   C1  C2    0.00   0.0  0
 TI4  CONST_05  C6   C5   C4  N3    0.00   0.0  0
 TI4  CONST_06  C6   C1   C2  N3    0.00   0.0  0
 TI4  CONST_07  C7   C5   C6  C1  180.00   0.0  0
 TI4  CONST_08  C7   C5   C4  N3  180.00   0.0  0
 TI4  CONST_09  H4   C4   N3  C2  180.00   0.0  0
 TI4  CONST_10  H6   C6   C1  C2  180.00   0.0  0
 TI4  CONST_11  H1   C1   C2  N3  180.00   0.0  0
 TI4  CONST_12  H2   C2   N3  C4  180.00   0.0  0
 TI4  Var_01    C10  C9   N8  C7   61.22  30.0  1
 TI4  Var_02    C14  C16  N8  C7  -60.45  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TI4  chir_01  C7   C12  C5   N8   positiv
 TI4  chir_02  C10  C11  C9   C15  positiv
 TI4  chir_03  C12  C11  C7   C13  negativ
 TI4  chir_04  C14  C13  C15  C16  positiv

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
 TI4  plan-1  C1  0.020
 TI4  plan-1  C2  0.020
 TI4  plan-1  N3  0.020
 TI4  plan-1  C4  0.020
 TI4  plan-1  C5  0.020
 TI4  plan-1  C6  0.020
 TI4  plan-1  C7  0.020
 TI4  plan-1  H1  0.020
 TI4  plan-1  H2  0.020
 TI4  plan-1  H4  0.020
 TI4  plan-1  H6  0.020

