# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 15:28:18 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 1,3,5-triaza-7-phosphatricyclo[3.3.1.1~3,7~]decane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1N2CN3CN1CP(C2)C3
#
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
 PTW  PTW  1,3,5-triaza-7-phosphatricyclo[3.3.1.1~3,7~]decane  ligand  22  10  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PTW
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
 PTW  N1    N  NT    0  -0.381   0.7240  -0.0047  -1.4110
 PTW  P1    P  P     0   0.332  -1.7067  -0.0098  -0.0196
 PTW  N2    N  NT    0  -0.381   0.7135  -1.2137   0.7097
 PTW  N3    N  NT    0  -0.380   0.7010   1.2255   0.6974
 PTW  C16   C  CH2   0  -0.531  -0.7192  -0.0136  -1.6137
 PTW  C17   C  CH2   0  -0.234   1.1521   1.1837  -0.6862
 PTW  C18   C  CH2   0  -0.533  -0.7453   1.3857   0.7818
 PTW  C19   C  CH2   0  -0.234   1.1649  -1.1809  -0.6741
 PTW  C20   C  CH2   0  -0.533  -0.7313  -1.3881   0.7950
 PTW  C21   C  CH2   0  -0.234   1.1444   0.0115   1.3672
 PTW  H16   H  HCH2  0   0.264  -1.0081   0.8569  -2.2089
 PTW  H16A  H  HCH2  0   0.264  -0.9989  -0.8955  -2.1964
 PTW  H17   H  HCH2  0   0.256   2.2458   1.2126  -0.6929
 PTW  H17A  H  HCH2  0   0.252   0.7946   2.0744  -1.2095
 PTW  H18   H  HCH2  0   0.265  -1.0333   2.3261   0.3044
 PTW  H18A  H  HCH2  0   0.265  -1.0434   1.4622   1.8309
 PTW  H19   H  HCH2  0   0.252   0.8182  -2.0809  -1.1887
 PTW  H19A  H  HCH2  0   0.256   2.2589  -1.1977  -0.6797
 PTW  H20   H  HCH2  0   0.265  -1.0289  -1.4577   1.8446
 PTW  H20A  H  HCH2  0   0.265  -1.0093  -2.3358   0.3264
 PTW  H21   H  HCH2  0   0.252   0.7857   0.0151   2.3996
 PTW  H21A  H  HCH2  0   0.256   2.2381   0.0171   1.3975

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
 PTW  N1   C16   single  1.457  0.020  1.457
 PTW  N1   C17   single  1.456  0.020  1.456
 PTW  N1   C19   single  1.456  0.020  1.456
 PTW  P1   C16   single  1.875  0.020  1.875
 PTW  P1   C18   single  1.875  0.020  1.875
 PTW  P1   C20   single  1.875  0.020  1.875
 PTW  N2   C19   single  1.456  0.020  1.456
 PTW  N2   C20   single  1.458  0.020  1.458
 PTW  N2   C21   single  1.456  0.020  1.456
 PTW  N3   C17   single  1.456  0.020  1.456
 PTW  N3   C18   single  1.458  0.020  1.458
 PTW  N3   C21   single  1.456  0.020  1.456
 PTW  C16  H16   single  0.970  0.020  1.090
 PTW  C16  H16A  single  0.970  0.020  1.090
 PTW  C17  H17   single  0.970  0.020  1.090
 PTW  C17  H17A  single  0.970  0.020  1.090
 PTW  C18  H18   single  0.970  0.020  1.090
 PTW  C18  H18A  single  0.970  0.020  1.090
 PTW  C19  H19   single  0.970  0.020  1.090
 PTW  C19  H19A  single  0.970  0.020  1.090
 PTW  C20  H20   single  0.970  0.020  1.090
 PTW  C20  H20A  single  0.970  0.020  1.090
 PTW  C21  H21   single  0.970  0.020  1.090
 PTW  C21  H21A  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
 PTW  C19   N1   C17  108.56  3.000
 PTW  C19   N1   C16  111.43  3.000
 PTW  C17   N1   C16  111.42  3.000
 PTW  C20   P1   C18   95.44  3.000
 PTW  C20   P1   C16   95.39  3.000
 PTW  C18   P1   C16   95.44  3.000
 PTW  C21   N2   C20  111.57  3.000
 PTW  C21   N2   C19  108.58  3.000
 PTW  C20   N2   C19  111.44  3.000
 PTW  C21   N3   C18  111.54  3.000
 PTW  C21   N3   C17  108.60  3.000
 PTW  C18   N3   C17  111.44  3.000
 PTW  H16A  C16  H16  106.52  3.000
 PTW  H16A  C16  P1   108.66  3.000
 PTW  H16   C16  P1   108.79  3.000
 PTW  H16A  C16  N1   109.41  3.000
 PTW  H16   C16  N1   109.43  3.000
 PTW  P1    C16  N1   113.78  3.000
 PTW  H17A  C17  H17  107.61  3.000
 PTW  H17A  C17  N3   109.28  3.000
 PTW  H17   C17  N3   108.35  3.000
 PTW  H17A  C17  N1   109.30  3.000
 PTW  H17   C17  N1   108.20  3.000
 PTW  N3    C17  N1   113.91  3.000
 PTW  H18A  C18  H18  106.68  3.000
 PTW  H18A  C18  N3   109.50  3.000
 PTW  H18   C18  N3   109.30  3.000
 PTW  H18A  C18  P1   108.81  3.000
 PTW  H18   C18  P1   108.58  3.000
 PTW  N3    C18  P1   113.72  3.000
 PTW  H19A  C19  H19  107.58  3.000
 PTW  H19A  C19  N2   108.33  3.000
 PTW  H19   C19  N2   109.30  3.000
 PTW  H19A  C19  N1   108.21  3.000
 PTW  H19   C19  N1   109.31  3.000
 PTW  N2    C19  N1   113.90  3.000
 PTW  H20A  C20  H20  106.68  3.000
 PTW  H20A  C20  N2   109.31  3.000
 PTW  H20   C20  N2   109.49  3.000
 PTW  H20A  C20  P1   108.59  3.000
 PTW  H20   C20  P1   108.81  3.000
 PTW  N2    C20  P1   113.72  3.000
 PTW  H21A  C21  H21  107.57  3.000
 PTW  H21A  C21  N3   108.23  3.000
 PTW  H21   C21  N3   109.39  3.000
 PTW  H21A  C21  N2   108.22  3.000
 PTW  H21   C21  N2   109.41  3.000
 PTW  N3    C21  N2   113.83  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
 PTW  Var_01  C18  P1  C16  N1   47.96  30.0  1
 PTW  Var_02  C18  N3  C17  N1  -67.81  30.0  1
 PTW  Var_03  C20  N2  C19  N1   67.76  30.0  3
 PTW  Var_04  C17  N1  C16  P1  -60.68  30.0  1
 PTW  Var_05  C17  N3  C18  P1   60.79  30.0  1
 PTW  Var_06  C19  N2  C20  P1  -60.83  30.0  3
 PTW  Var_07  C16  N1  C19  N2  -67.70  30.0  3
 PTW  Var_08  C16  P1  C20  N2   48.06  30.0  3

