# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 05:32:11 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]triethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCn1cc(CN(Cc2cn(CCO)nn2)Cc3cn(CCO)nn3)nn1
#
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
 1P0  1P0  2,2',2''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]triethanol  ligand  52  28  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1P0
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
 1P0  OAA  O  OH1   0  -0.665  -4.7883  -1.9675  -3.2944
 1P0  CAG  C  CH2   0  -0.141  -4.0767  -2.2112  -2.1070
 1P0  CAJ  C  CH2   0  -0.336  -4.2443  -0.9793  -1.2298
 1P0  NAZ  N  NR5   0  -0.255  -3.5356  -1.1325   0.0227
 1P0  CAD  C  CR15  0  -0.065  -2.2573  -0.8214   0.2997
 1P0  NAS  N  N     0  -0.105  -4.1228  -1.6883   1.0658
 1P0  NAP  N  N     0  -0.322  -3.2626  -1.7373   2.0255
 1P0  CAV  C  CR5   0   0.140  -2.0911  -1.2167   1.6027
 1P0  CAM  C  CH2   0  -0.352  -0.8744  -1.1455   2.4608
 1P0  NAY  N  NT    0  -0.444  -0.0179  -0.0419   2.0666
 1P0  CAO  C  CH2   0  -0.352  -0.5489   1.2420   2.4878
 1P0  CAX  C  CR5   0   0.137   0.0478   2.3520   1.6918
 1P0  CAF  C  CR15  0  -0.064   0.4382   2.3528   0.3769
 1P0  NAR  N  N     0  -0.320   0.2756   3.5860   2.1879
 1P0  NAU  N  N     0  -0.107   0.7727   4.3335   1.2612
 1P0  NBB  N  NR5   0  -0.254   0.8832   3.6032   0.1669
 1P0  CAL  C  CH2   0  -0.336   1.3669   4.1892  -1.0645
 1P0  CAI  C  CH2   0  -0.141   0.2417   4.8880  -1.8139
 1P0  OAC  O  OH1   0  -0.665   0.8012   5.4169  -2.9893
 1P0  CAN  C  CH2   0  -0.349   1.3526  -0.2338   2.5033
 1P0  CAW  C  CR5   0   0.138   2.0392  -1.2683   1.6786
 1P0  CAE  C  CR15  0  -0.065   1.8265  -1.6072   0.3666
 1P0  NAQ  N  N     0  -0.322   3.0490  -2.0349   2.1416
 1P0  NAT  N  N     0  -0.105   3.4644  -2.8095   1.1980
 1P0  NBA  N  NR5   0  -0.255   2.7332  -2.5702   0.1252
 1P0  CAK  C  CH2   0  -0.336   2.9984  -3.2578  -1.1200
 1P0  CAH  C  CH2   0  -0.143   3.9041  -2.4292  -2.0187
 1P0  OAB  O  OH1   0  -0.665   4.1232  -3.1832  -3.1839
 1P0  H1   H  HOH1  0   0.462  -4.7795  -2.7706  -3.8226
 1P0  H2   H  HCH2  0   0.212  -4.4579  -3.0865  -1.5684
 1P0  H3   H  HCH2  0   0.207  -3.0088  -2.3814  -2.2932
 1P0  H4   H  HCH2  0   0.276  -3.8567  -0.0926  -1.7301
 1P0  H5   H  HCH2  0   0.281  -5.2952  -0.8098  -0.9999
 1P0  H6   H  HCR5  0   0.299  -1.6026  -0.3495  -0.4119
 1P0  H7   H  HCH2  0   0.240  -1.1738  -1.0954   3.5183
 1P0  H8   H  HCH2  0   0.271  -0.3075  -2.0741   2.3528
 1P0  H10  H  HCH2  0   0.270  -1.6307   1.2342   2.3311
 1P0  H11  H  HCH2  0   0.239  -0.3972   1.4331   3.5606
 1P0  H12  H  HCR5  0   0.302   0.4450   1.5895  -0.3815
 1P0  H13  H  HCH2  0   0.282   2.1612   4.8921  -0.8164
 1P0  H14  H  HCH2  0   0.276   1.7950   3.3920  -1.6704
 1P0  H15  H  HCH2  0   0.209  -0.5553   4.1635  -2.0232
 1P0  H16  H  HCH2  0   0.209  -0.1867   5.6674  -1.1724
 1P0  H17  H  HOH1  0   0.462   0.1038   5.8541  -3.4856
 1P0  H18  H  HCH2  0   0.271   1.8855   0.7141   2.3930
 1P0  H19  H  HCH2  0   0.239   1.4278  -0.5007   3.5683
 1P0  H20  H  HCR5  0   0.300   1.1232  -1.2650  -0.3724
 1P0  H21  H  HCH2  0   0.282   3.4649  -4.2110  -0.8763
 1P0  H22  H  HCH2  0   0.277   2.0465  -3.4576  -1.6108
 1P0  H23  H  HCH2  0   0.209   3.4200  -1.4686  -2.2346
 1P0  H24  H  HCH2  0   0.210   4.8358  -2.2108  -1.4830
 1P0  H25  H  HOH1  0   0.462   4.6975  -2.6791  -3.7670

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
 1P0  CAL  CAI  single    1.522  0.020  1.522
 1P0  CAL  NBB  single    1.447  0.020  1.447
 1P0  CAJ  NAZ  single    1.447  0.020  1.447
 1P0  CAJ  CAG  single    1.522  0.020  1.522
 1P0  CAI  OAC  single    1.405  0.020  1.405
 1P0  CAD  NAZ  aromatic  1.344  0.020  1.344
 1P0  CAD  CAV  aromatic  1.372  0.020  1.372
 1P0  NBB  CAF  aromatic  1.344  0.020  1.344
 1P0  NBB  NAU  aromatic  1.320  0.020  1.320
 1P0  NAZ  NAS  aromatic  1.320  0.020  1.320
 1P0  CAF  CAX  aromatic  1.372  0.020  1.372
 1P0  CAG  OAA  single    1.406  0.020  1.406
 1P0  NAU  NAR  aromatic  1.290  0.020  1.290
 1P0  CAM  CAV  single    1.491  0.020  1.491
 1P0  CAM  NAY  single    1.451  0.020  1.451
 1P0  CAV  NAP  aromatic  1.350  0.020  1.350
 1P0  CAX  NAR  aromatic  1.349  0.020  1.349
 1P0  CAX  CAO  single    1.490  0.020  1.490
 1P0  NAS  NAP  aromatic  1.290  0.020  1.290
 1P0  CAO  NAY  single    1.452  0.020  1.452
 1P0  NAY  CAN  single    1.451  0.020  1.451
 1P0  CAN  CAW  single    1.491  0.020  1.491
 1P0  CAW  NAQ  aromatic  1.350  0.020  1.350
 1P0  CAW  CAE  aromatic  1.372  0.020  1.372
 1P0  NAQ  NAT  aromatic  1.290  0.020  1.290
 1P0  CAE  NBA  aromatic  1.345  0.020  1.345
 1P0  NAT  NBA  aromatic  1.320  0.020  1.320
 1P0  NBA  CAK  single    1.447  0.020  1.447
 1P0  CAK  CAH  single    1.521  0.020  1.521
 1P0  CAH  OAB  single    1.405  0.020  1.405
 1P0  OAA  H1   single    0.850  0.020  0.980
 1P0  CAG  H2   single    0.970  0.020  1.090
 1P0  CAG  H3   single    0.970  0.020  1.090
 1P0  CAJ  H4   single    0.970  0.020  1.090
 1P0  CAJ  H5   single    0.970  0.020  1.090
 1P0  CAD  H6   single    0.930  0.020  1.080
 1P0  CAM  H7   single    0.970  0.020  1.090
 1P0  CAM  H8   single    0.970  0.020  1.090
 1P0  CAO  H10  single    0.970  0.020  1.090
 1P0  CAO  H11  single    0.970  0.020  1.090
 1P0  CAF  H12  single    0.930  0.020  1.080
 1P0  CAL  H13  single    0.970  0.020  1.090
 1P0  CAL  H14  single    0.970  0.020  1.090
 1P0  CAI  H15  single    0.970  0.020  1.090
 1P0  CAI  H16  single    0.970  0.020  1.090
 1P0  OAC  H17  single    0.850  0.020  0.980
 1P0  CAN  H18  single    0.970  0.020  1.090
 1P0  CAN  H19  single    0.970  0.020  1.090
 1P0  CAE  H20  single    0.930  0.020  1.080
 1P0  CAK  H21  single    0.970  0.020  1.090
 1P0  CAK  H22  single    0.970  0.020  1.090
 1P0  CAH  H23  single    0.970  0.020  1.090
 1P0  CAH  H24  single    0.970  0.020  1.090
 1P0  OAB  H25  single    0.850  0.020  0.980

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
 1P0  H1   OAA  CAG  108.34  3.000
 1P0  H3   CAG  H2   107.33  3.000
 1P0  H3   CAG  CAJ  109.30  3.000
 1P0  H2   CAG  CAJ  108.96  3.000
 1P0  H3   CAG  OAA  112.10  3.000
 1P0  H2   CAG  OAA  112.18  3.000
 1P0  CAJ  CAG  OAA  106.92  3.000
 1P0  H5   CAJ  H4   108.27  3.000
 1P0  H5   CAJ  NAZ  107.84  3.000
 1P0  H4   CAJ  NAZ  108.03  3.000
 1P0  H5   CAJ  CAG  110.73  3.000
 1P0  H4   CAJ  CAG  110.80  3.000
 1P0  NAZ  CAJ  CAG  111.06  3.000
 1P0  NAS  NAZ  CAD  110.95  3.000
 1P0  NAS  NAZ  CAJ  120.71  3.000
 1P0  CAD  NAZ  CAJ  128.27  3.000
 1P0  H6   CAD  CAV  132.91  3.000
 1P0  H6   CAD  NAZ  122.94  3.000
 1P0  CAV  CAD  NAZ  104.14  3.000
 1P0  NAP  NAS  NAZ  107.90  3.000
 1P0  CAV  NAP  NAS  109.34  3.000
 1P0  CAM  CAV  NAP  123.13  3.000
 1P0  NAP  CAV  CAD  107.67  3.000
 1P0  CAM  CAV  CAD  129.20  3.000
 1P0  H8   CAM  H7   105.94  3.000
 1P0  H8   CAM  NAY  108.24  3.000
 1P0  H7   CAM  NAY  112.77  3.000
 1P0  H8   CAM  CAV  109.02  3.000
 1P0  H7   CAM  CAV  109.47  3.000
 1P0  NAY  CAM  CAV  111.20  3.000
 1P0  CAN  NAY  CAO  112.02  3.000
 1P0  CAN  NAY  CAM  112.03  3.000
 1P0  CAO  NAY  CAM  112.20  3.000
 1P0  H11  CAO  H10  106.10  3.000
 1P0  H11  CAO  CAX  109.65  3.000
 1P0  H10  CAO  CAX  108.97  3.000
 1P0  H11  CAO  NAY  112.71  3.000
 1P0  H10  CAO  NAY  108.30  3.000
 1P0  CAX  CAO  NAY  110.93  3.000
 1P0  NAR  CAX  CAF  107.68  3.000
 1P0  NAR  CAX  CAO  123.53  3.000
 1P0  CAF  CAX  CAO  128.78  3.000
 1P0  H12  CAF  NBB  123.22  3.000
 1P0  H12  CAF  CAX  132.61  3.000
 1P0  NBB  CAF  CAX  104.16  3.000
 1P0  NAU  NAR  CAX  109.32  3.000
 1P0  NBB  NAU  NAR  107.89  3.000
 1P0  CAL  NBB  NAU  120.62  3.000
 1P0  NAU  NBB  CAF  110.94  3.000
 1P0  CAL  NBB  CAF  128.36  3.000
 1P0  H14  CAL  H13  108.20  3.000
 1P0  H14  CAL  CAI  110.66  3.000
 1P0  H13  CAL  CAI  110.80  3.000
 1P0  H14  CAL  NBB  107.96  3.000
 1P0  H13  CAL  NBB  108.14  3.000
 1P0  CAI  CAL  NBB  110.97  3.000
 1P0  H16  CAI  H15  107.29  3.000
 1P0  H16  CAI  OAC  112.17  3.000
 1P0  H15  CAI  OAC  112.22  3.000
 1P0  H16  CAI  CAL  109.09  3.000
 1P0  H15  CAI  CAL  109.14  3.000
 1P0  OAC  CAI  CAL  106.88  3.000
 1P0  H17  OAC  CAI  108.31  3.000
 1P0  H19  CAN  H18  105.95  3.000
 1P0  H19  CAN  CAW  109.61  3.000
 1P0  H18  CAN  CAW  108.75  3.000
 1P0  H19  CAN  NAY  112.82  3.000
 1P0  H18  CAN  NAY  108.39  3.000
 1P0  CAW  CAN  NAY  111.11  3.000
 1P0  NAQ  CAW  CAE  107.69  3.000
 1P0  CAE  CAW  CAN  129.00  3.000
 1P0  NAQ  CAW  CAN  123.30  3.000
 1P0  H20  CAE  NBA  123.04  3.000
 1P0  H20  CAE  CAW  132.82  3.000
 1P0  NBA  CAE  CAW  104.13  3.000
 1P0  NAT  NAQ  CAW  109.34  3.000
 1P0  NBA  NAT  NAQ  107.89  3.000
 1P0  CAK  NBA  NAT  120.78  3.000
 1P0  CAK  NBA  CAE  128.20  3.000
 1P0  NAT  NBA  CAE  110.95  3.000
 1P0  H22  CAK  H21  108.34  3.000
 1P0  H22  CAK  CAH  110.73  3.000
 1P0  H21  CAK  CAH  110.73  3.000
 1P0  H22  CAK  NBA  108.34  3.000
 1P0  H21  CAK  NBA  107.57  3.000
 1P0  CAH  CAK  NBA  111.02  3.000
 1P0  H24  CAH  H23  107.25  3.000
 1P0  H24  CAH  OAB  112.31  3.000
 1P0  H23  CAH  OAB  112.06  3.000
 1P0  H24  CAH  CAK  109.01  3.000
 1P0  H23  CAH  CAK  109.29  3.000
 1P0  OAB  CAH  CAK  106.88  3.000
 1P0  H25  OAB  CAH  108.34  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
 1P0  CONST_01  NAP  CAV  CAD  NAZ     0.00   0.0  0
 1P0  CONST_02  CAV  NAP  NAS  NAZ     0.00   0.0  0
 1P0  CONST_03  NAP  NAS  NAZ  CAD     0.00   0.0  0
 1P0  CONST_04  NAS  NAP  CAV  CAD     0.00   0.0  0
 1P0  CONST_05  CAV  CAD  NAZ  NAS     0.00   0.0  0
 1P0  CONST_06  NAU  NBB  CAF  CAX     0.00   0.0  0
 1P0  CONST_07  NBB  NAU  NAR  CAX     0.00   0.0  0
 1P0  CONST_08  NAR  NAU  NBB  CAF     0.00   0.0  0
 1P0  CONST_09  NAU  NAR  CAX  CAF     0.00   0.0  0
 1P0  CONST_10  NBB  CAF  CAX  NAR     0.00   0.0  0
 1P0  CONST_11  NBA  NAT  NAQ  CAW     0.00   0.0  0
 1P0  CONST_12  NAT  NBA  CAE  CAW     0.00   0.0  0
 1P0  CONST_13  NAT  NAQ  CAW  CAE     0.00   0.0  0
 1P0  CONST_14  NAQ  NAT  NBA  CAE     0.00   0.0  0
 1P0  CONST_15  NBA  CAE  CAW  NAQ     0.00   0.0  0
 1P0  CONST_16  CAV  CAD  NAZ  CAJ   180.00   0.0  0
 1P0  CONST_17  NAP  NAS  NAZ  CAJ   180.00   0.0  0
 1P0  CONST_18  CAM  CAV  CAD  NAZ   180.00   0.0  0
 1P0  CONST_19  CAM  CAV  NAP  NAS   180.00   0.0  0
 1P0  CONST_20  NBB  CAF  CAX  CAO   180.00   0.0  0
 1P0  CONST_21  NAU  NAR  CAX  CAO   180.00   0.0  0
 1P0  CONST_22  CAL  NBB  CAF  CAX   180.00   0.0  0
 1P0  CONST_23  CAL  NBB  NAU  NAR   180.00   0.0  0
 1P0  CONST_24  NAT  NAQ  CAW  CAN   180.00   0.0  0
 1P0  CONST_25  NBA  CAE  CAW  CAN   180.00   0.0  0
 1P0  CONST_26  CAK  NBA  CAE  CAW   180.00   0.0  0
 1P0  CONST_27  CAK  NBA  NAT  NAQ   180.00   0.0  0
 1P0  CONST_28  H6   CAD  NAZ  NAS   180.00   0.0  0
 1P0  CONST_29  H12  CAF  CAX  NAR   180.00   0.0  0
 1P0  CONST_30  H20  CAE  CAW  NAQ   180.00   0.0  0
 1P0  Var_01    CAD  NAZ  CAJ  CAG    88.35  30.0  2
 1P0  Var_02    NAY  CAM  CAV  CAD    28.64  30.0  2
 1P0  Var_03    CAF  CAX  CAO  NAY    33.75  30.0  2
 1P0  Var_04    NAQ  CAW  CAN  NAY  -151.80  30.0  2
 1P0  Var_05    CAI  CAL  NBB  CAF    92.92  30.0  1
 1P0  Var_06    CAH  CAK  NBA  CAE    81.82  30.0  2
 1P0  Var_07    NAZ  CAJ  CAG  OAA  -179.68  30.0  2
 1P0  Var_08    CAO  NAY  CAM  CAV    74.83  30.0  3
 1P0  Var_09    CAX  CAO  NAY  CAM  -159.97  30.0  2
 1P0  Var_10    CAW  CAN  NAY  CAM    73.84  30.0  3
 1P0  Var_11    OAC  CAI  CAL  NBB  -179.75  30.0  3
 1P0  Var_12    OAB  CAH  CAK  NBA   178.96  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
 1P0  plan-1  CAJ  0.020
 1P0  plan-1  NAZ  0.020
 1P0  plan-1  CAD  0.020
 1P0  plan-1  NAS  0.020
 1P0  plan-1  NAP  0.020
 1P0  plan-1  CAV  0.020
 1P0  plan-1  CAM  0.020
 1P0  plan-1  H6   0.020
 1P0  plan-2  CAO  0.020
 1P0  plan-2  CAX  0.020
 1P0  plan-2  CAF  0.020
 1P0  plan-2  NAR  0.020
 1P0  plan-2  NAU  0.020
 1P0  plan-2  NBB  0.020
 1P0  plan-2  CAL  0.020
 1P0  plan-2  H12  0.020
 1P0  plan-3  CAN  0.020
 1P0  plan-3  CAW  0.020
 1P0  plan-3  CAE  0.020
 1P0  plan-3  NAQ  0.020
 1P0  plan-3  NAT  0.020
 1P0  plan-3  NBA  0.020
 1P0  plan-3  CAK  0.020
 1P0  plan-3  H20  0.020

