# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 24 06:58:27 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCn1cc(CN(Cc2cn(CCCO)nn2)Cc3cn(CCCO)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
 1P4  1P4  3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol  ligand  61  31  .  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_1P4
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
 1P4  OAA  O  OH1   0  -0.652  -5.0105   3.3643   3.6368
 1P4  CAG  C  CH2   0  -0.120  -4.9392   2.1034   3.0106
 1P4  CAJ  C  CH2   0  -0.454  -4.2678   2.2747   1.6611
 1P4  CAM  C  CH2   0  -0.270  -4.1844   0.9439   0.9281
 1P4  NBC  N  NR5   0  -0.252  -3.5144   1.0683  -0.3518
 1P4  CAD  C  CR15  0  -0.038  -2.2226   0.8397  -0.6404
 1P4  NAV  N  N     0  -0.100  -4.1661   1.5009  -1.4131
 1P4  NAS  N  N     0  -0.314  -3.3320   1.5524  -2.3975
 1P4  CAY  C  CR5   0   0.147  -2.1147   1.1575  -1.9713
 1P4  CAP  C  CH2   0  -0.343  -0.9093   1.1183  -2.8473
 1P4  NBB  N  NT    0  -0.446  -0.0260   0.0296  -2.4705
 1P4  CAR  C  CH2   0  -0.340  -0.5446  -1.2646  -2.8742
 1P4  CBA  C  CR5   0   0.143   0.0752  -2.3587  -2.0740
 1P4  CAF  C  CR15  0  -0.038   0.4539  -2.3450  -0.7552
 1P4  NAU  N  N     0  -0.313   0.3340  -3.5893  -2.5617
 1P4  NAX  N  N     0  -0.100   0.8374  -4.3220  -1.6249
 1P4  NBE  N  NR5   0  -0.251   0.9214  -3.5847  -0.5347
 1P4  CAO  C  CH2   0  -0.267   1.3922  -4.1540   0.7125
 1P4  CAL  C  CH2   0  -0.458   0.2777  -4.8688   1.4631
 1P4  CAI  C  CH2   0  -0.120   0.7783  -5.4039   2.7909
 1P4  OAC  O  OH1   0  -0.661  -0.2905  -6.0521   3.4424
 1P4  CAQ  C  CH2   0  -0.342   1.3324   0.2418  -2.9337
 1P4  CAZ  C  CR5   0   0.140   2.0225   1.2783  -2.1143
 1P4  CAE  C  CR15  0  -0.034   1.8381   1.5932  -0.7916
 1P4  NAT  N  N     0  -0.332   3.0062   2.0691  -2.5908
 1P4  NAW  N  N     0  -0.111   3.4315   2.8373  -1.6444
 1P4  NBD  N  NR5   0  -0.251   2.7339   2.5673  -0.5582
 1P4  CAN  C  CH2   0  -0.277   3.0154   3.2429   0.6932
 1P4  CAK  C  CH2   0  -0.462   3.8887   2.4020   1.6123
 1P4  CAH  C  CH2   0  -0.116   4.1819   3.1475   2.9011
 1P4  OAB  O  OH1   0  -0.635   4.9883   2.3291   3.7170
 1P4  H1   H  HOH1  0   0.435  -5.4436   3.2507   4.4874
 1P4  H2   H  HCH2  0   0.185  -4.3647   1.3871   3.6129
 1P4  H3   H  HCH2  0   0.187  -5.9377   1.6684   2.8692
 1P4  H4   H  HCH2  0   0.243  -4.8314   2.9888   1.0558
 1P4  H5   H  HCH2  0   0.234  -3.2616   2.6793   1.7993
 1P4  H6   H  HCH2  0   0.248  -3.6309   0.2096   1.5125
 1P4  H7   H  HCH2  0   0.265  -5.1771   0.5345   0.7420
 1P4  H8   H  HCR5  0   0.257  -1.5151   0.4771   0.0848
 1P4  H9   H  HCH2  0   0.234  -1.2229   1.0686  -3.9006
 1P4  H10  H  HCH2  0   0.260  -0.3579   2.0564  -2.7406
 1P4  H12  H  HCH2  0   0.266  -1.6242  -1.2690  -2.7024
 1P4  H13  H  HCH2  0   0.230  -0.4055  -1.4635  -3.9473
 1P4  H14  H  HCR5  0   0.258   0.4365  -1.5795   0.0010
 1P4  H15  H  HCH2  0   0.266   2.2108  -4.8340   0.4784
 1P4  H16  H  HCH2  0   0.246   1.8024  -3.3377   1.3063
 1P4  H17  H  HCH2  0   0.236  -0.5481  -4.1734   1.6336
 1P4  H18  H  HCH2  0   0.243  -0.1037  -5.6908   0.8525
 1P4  H19  H  HCH2  0   0.192   1.6169  -6.0900   2.6144
 1P4  H20  H  HCH2  0   0.186   1.1714  -4.5727   3.3915
 1P4  H21  H  HOH1  0   0.437   0.0330  -6.3932   4.2809
 1P4  H22  H  HCH2  0   0.271   1.8785  -0.7007  -2.8405
 1P4  H23  H  HCH2  0   0.227   1.3830   0.5164  -3.9982
 1P4  H24  H  HCR5  0   0.264   1.1615   1.2256  -0.0402
 1P4  H25  H  HCH2  0   0.262   3.5020   4.1845   0.4421
 1P4  H26  H  HCH2  0   0.256   2.0631   3.4797   1.1678
 1P4  H27  H  HCH2  0   0.238   3.3827   1.4603   1.8414
 1P4  H28  H  HCH2  0   0.241   4.8244   2.1586   1.1027
 1P4  H29  H  HCH2  0   0.183   4.6798   4.0974   2.6653
 1P4  H30  H  HCH2  0   0.184   3.2350   3.4026   3.3955
 1P4  H31  H  HOH1  0   0.431   5.1768   2.8085   4.5283

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
 1P4  CAM  NBC  single    1.450  0.020  1.450
 1P4  CAM  CAJ  single    1.522  0.020  1.522
 1P4  NBC  CAD  aromatic  1.343  0.020  1.343
 1P4  NBC  NAV  aromatic  1.319  0.020  1.319
 1P4  CAD  CAY  aromatic  1.373  0.020  1.373
 1P4  CAG  CAJ  single    1.517  0.020  1.517
 1P4  CAG  OAA  single    1.410  0.020  1.410
 1P4  NAW  NAT  aromatic  1.291  0.020  1.291
 1P4  NAW  NBD  aromatic  1.319  0.020  1.319
 1P4  NAV  NAS  aromatic  1.291  0.020  1.291
 1P4  NAT  CAZ  aromatic  1.349  0.020  1.349
 1P4  CAY  CAP  single    1.491  0.020  1.491
 1P4  CAY  NAS  aromatic  1.349  0.020  1.349
 1P4  CAP  NBB  single    1.452  0.020  1.452
 1P4  NBD  CAN  single    1.450  0.020  1.450
 1P4  NBD  CAE  aromatic  1.344  0.020  1.344
 1P4  CAN  CAK  single    1.521  0.020  1.521
 1P4  CAZ  CAQ  single    1.491  0.020  1.491
 1P4  CAZ  CAE  aromatic  1.372  0.020  1.372
 1P4  NBB  CAQ  single    1.451  0.020  1.451
 1P4  NBB  CAR  single    1.451  0.020  1.451
 1P4  CAK  CAH  single    1.517  0.020  1.517
 1P4  CAR  CBA  single    1.491  0.020  1.491
 1P4  CAH  OAB  single    1.409  0.020  1.409
 1P4  CBA  NAU  aromatic  1.349  0.020  1.349
 1P4  CBA  CAF  aromatic  1.372  0.020  1.372
 1P4  NAU  NAX  aromatic  1.292  0.020  1.292
 1P4  NAX  NBE  aromatic  1.319  0.020  1.319
 1P4  CAF  NBE  aromatic  1.343  0.020  1.343
 1P4  NBE  CAO  single    1.450  0.020  1.450
 1P4  CAO  CAL  single    1.522  0.020  1.522
 1P4  CAI  CAL  single    1.517  0.020  1.517
 1P4  CAI  OAC  single    1.410  0.020  1.410
 1P4  OAA  H1   single    0.850  0.020  0.980
 1P4  CAG  H2   single    0.970  0.020  1.090
 1P4  CAG  H3   single    0.970  0.020  1.090
 1P4  CAJ  H4   single    0.970  0.020  1.090
 1P4  CAJ  H5   single    0.970  0.020  1.090
 1P4  CAM  H6   single    0.970  0.020  1.090
 1P4  CAM  H7   single    0.970  0.020  1.090
 1P4  CAD  H8   single    0.930  0.020  1.080
 1P4  CAP  H9   single    0.970  0.020  1.090
 1P4  CAP  H10  single    0.970  0.020  1.090
 1P4  CAR  H12  single    0.970  0.020  1.090
 1P4  CAR  H13  single    0.970  0.020  1.090
 1P4  CAF  H14  single    0.930  0.020  1.080
 1P4  CAO  H15  single    0.970  0.020  1.090
 1P4  CAO  H16  single    0.970  0.020  1.090
 1P4  CAL  H17  single    0.970  0.020  1.090
 1P4  CAL  H18  single    0.970  0.020  1.090
 1P4  CAI  H19  single    0.970  0.020  1.090
 1P4  CAI  H20  single    0.970  0.020  1.090
 1P4  OAC  H21  single    0.850  0.020  0.980
 1P4  CAQ  H22  single    0.970  0.020  1.090
 1P4  CAQ  H23  single    0.970  0.020  1.090
 1P4  CAE  H24  single    0.930  0.020  1.080
 1P4  CAN  H25  single    0.970  0.020  1.090
 1P4  CAN  H26  single    0.970  0.020  1.090
 1P4  CAK  H27  single    0.970  0.020  1.090
 1P4  CAK  H28  single    0.970  0.020  1.090
 1P4  CAH  H29  single    0.970  0.020  1.090
 1P4  CAH  H30  single    0.970  0.020  1.090
 1P4  OAB  H31  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
 1P4  H1   OAA  CAG  108.07  3.000
 1P4  H3   CAG  H2   106.74  3.000
 1P4  H3   CAG  CAJ  109.43  3.000
 1P4  H2   CAG  CAJ  109.27  3.000
 1P4  H3   CAG  OAA  111.44  3.000
 1P4  H2   CAG  OAA  111.49  3.000
 1P4  CAJ  CAG  OAA  108.45  3.000
 1P4  H5   CAJ  H4   107.63  3.000
 1P4  H5   CAJ  CAM  109.52  3.000
 1P4  H4   CAJ  CAM  109.45  3.000
 1P4  H5   CAJ  CAG  109.68  3.000
 1P4  H4   CAJ  CAG  109.78  3.000
 1P4  CAM  CAJ  CAG  110.73  3.000
 1P4  H7   CAM  H6   107.52  3.000
 1P4  H7   CAM  NBC  107.60  3.000
 1P4  H6   CAM  NBC  107.25  3.000
 1P4  H7   CAM  CAJ  111.16  3.000
 1P4  H6   CAM  CAJ  111.03  3.000
 1P4  NBC  CAM  CAJ  112.06  3.000
 1P4  NAV  NBC  CAD  110.99  3.000
 1P4  NAV  NBC  CAM  120.68  3.000
 1P4  CAD  NBC  CAM  128.28  3.000
 1P4  H8   CAD  CAY  132.83  3.000
 1P4  H8   CAD  NBC  123.01  3.000
 1P4  CAY  CAD  NBC  104.16  3.000
 1P4  NAS  NAV  NBC  107.91  3.000
 1P4  CAY  NAS  NAV  109.29  3.000
 1P4  CAP  CAY  NAS  123.49  3.000
 1P4  NAS  CAY  CAD  107.65  3.000
 1P4  CAP  CAY  CAD  128.85  3.000
 1P4  H10  CAP  H9   106.02  3.000
 1P4  H10  CAP  NBB  108.14  3.000
 1P4  H9   CAP  NBB  112.83  3.000
 1P4  H10  CAP  CAY  109.14  3.000
 1P4  H9   CAP  CAY  109.47  3.000
 1P4  NBB  CAP  CAY  111.05  3.000
 1P4  CAQ  NBB  CAR  112.09  3.000
 1P4  CAR  NBB  CAP  112.28  3.000
 1P4  CAQ  NBB  CAP  112.16  3.000
 1P4  H13  CAR  H12  106.10  3.000
 1P4  H13  CAR  CBA  109.77  3.000
 1P4  H12  CAR  CBA  108.86  3.000
 1P4  H13  CAR  NBB  112.79  3.000
 1P4  H12  CAR  NBB  108.23  3.000
 1P4  CBA  CAR  NBB  110.89  3.000
 1P4  NAU  CBA  CAF  107.68  3.000
 1P4  CAF  CBA  CAR  128.57  3.000
 1P4  NAU  CBA  CAR  123.74  3.000
 1P4  H14  CAF  NBE  123.15  3.000
 1P4  H14  CAF  CBA  132.69  3.000
 1P4  NBE  CAF  CBA  104.16  3.000
 1P4  NAX  NAU  CBA  109.27  3.000
 1P4  NBE  NAX  NAU  107.89  3.000
 1P4  CAO  NBE  NAX  120.82  3.000
 1P4  CAO  NBE  CAF  128.08  3.000
 1P4  NAX  NBE  CAF  110.99  3.000
 1P4  H16  CAO  H15  107.57  3.000
 1P4  H16  CAO  CAL  111.02  3.000
 1P4  H15  CAO  CAL  111.28  3.000
 1P4  H16  CAO  NBE  107.28  3.000
 1P4  H15  CAO  NBE  107.71  3.000
 1P4  CAL  CAO  NBE  111.77  3.000
 1P4  H18  CAL  H17  107.58  3.000
 1P4  H18  CAL  CAI  109.82  3.000
 1P4  H17  CAL  CAI  109.71  3.000
 1P4  H18  CAL  CAO  109.46  3.000
 1P4  H17  CAL  CAO  109.36  3.000
 1P4  CAI  CAL  CAO  110.84  3.000
 1P4  H20  CAI  H19  106.70  3.000
 1P4  H20  CAI  OAC  111.52  3.000
 1P4  H19  CAI  OAC  111.48  3.000
 1P4  H20  CAI  CAL  109.26  3.000
 1P4  H19  CAI  CAL  109.38  3.000
 1P4  OAC  CAI  CAL  108.46  3.000
 1P4  H21  OAC  CAI  108.13  3.000
 1P4  H23  CAQ  H22  105.94  3.000
 1P4  H23  CAQ  CAZ  109.69  3.000
 1P4  H22  CAQ  CAZ  108.75  3.000
 1P4  H23  CAQ  NBB  112.85  3.000
 1P4  H22  CAQ  NBB  108.33  3.000
 1P4  CAZ  CAQ  NBB  111.08  3.000
 1P4  NAT  CAZ  CAE  107.69  3.000
 1P4  CAE  CAZ  CAQ  128.85  3.000
 1P4  NAT  CAZ  CAQ  123.43  3.000
 1P4  H24  CAE  NBD  123.07  3.000
 1P4  H24  CAE  CAZ  132.79  3.000
 1P4  NBD  CAE  CAZ  104.14  3.000
 1P4  NAW  NAT  CAZ  109.28  3.000
 1P4  NBD  NAW  NAT  107.92  3.000
 1P4  CAN  NBD  NAW  120.85  3.000
 1P4  CAN  NBD  CAE  128.11  3.000
 1P4  NAW  NBD  CAE  110.97  3.000
 1P4  H26  CAN  H25  107.63  3.000
 1P4  H26  CAN  CAK  111.01  3.000
 1P4  H25  CAN  CAK  111.13  3.000
 1P4  H26  CAN  NBD  107.91  3.000
 1P4  H25  CAN  NBD  106.90  3.000
 1P4  CAK  CAN  NBD  112.05  3.000
 1P4  H28  CAK  H27  107.59  3.000
 1P4  H28  CAK  CAH  109.88  3.000
 1P4  H27  CAK  CAH  109.55  3.000
 1P4  H28  CAK  CAN  109.44  3.000
 1P4  H27  CAK  CAN  109.69  3.000
 1P4  CAH  CAK  CAN  110.64  3.000
 1P4  H30  CAH  H29  106.66  3.000
 1P4  H30  CAH  OAB  111.57  3.000
 1P4  H29  CAH  OAB  111.55  3.000
 1P4  H30  CAH  CAK  109.26  3.000
 1P4  H29  CAH  CAK  109.28  3.000
 1P4  OAB  CAH  CAK  108.48  3.000
 1P4  H31  OAB  CAH  108.14  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
 1P4  CONST_01  NAS  CAY  CAD  NBC     0.00   0.0  0
 1P4  CONST_02  CAY  NAS  NAV  NBC     0.00   0.0  0
 1P4  CONST_03  NAS  NAV  NBC  CAD     0.00   0.0  0
 1P4  CONST_04  NAV  NAS  CAY  CAD     0.00   0.0  0
 1P4  CONST_05  CAY  CAD  NBC  NAV     0.00   0.0  0
 1P4  CONST_06  NBE  NAX  NAU  CBA     0.00   0.0  0
 1P4  CONST_07  NAX  NBE  CAF  CBA     0.00   0.0  0
 1P4  CONST_08  NAX  NAU  CBA  CAF     0.00   0.0  0
 1P4  CONST_09  NAU  NAX  NBE  CAF     0.00   0.0  0
 1P4  CONST_10  NBE  CAF  CBA  NAU     0.00   0.0  0
 1P4  CONST_11  NBD  NAW  NAT  CAZ     0.00   0.0  0
 1P4  CONST_12  NAW  NBD  CAE  CAZ     0.00   0.0  0
 1P4  CONST_13  NAT  NAW  NBD  CAE     0.00   0.0  0
 1P4  CONST_14  NAW  NAT  CAZ  CAE     0.00   0.0  0
 1P4  CONST_15  NBD  CAE  CAZ  NAT     0.00   0.0  0
 1P4  CONST_16  CAY  CAD  NBC  CAM   180.00   0.0  0
 1P4  CONST_17  NAS  NAV  NBC  CAM   180.00   0.0  0
 1P4  CONST_18  CAP  CAY  CAD  NBC   180.00   0.0  0
 1P4  CONST_19  CAP  CAY  NAS  NAV   180.00   0.0  0
 1P4  CONST_20  NAX  NAU  CBA  CAR   180.00   0.0  0
 1P4  CONST_21  NBE  CAF  CBA  CAR   180.00   0.0  0
 1P4  CONST_22  CAO  NBE  CAF  CBA   180.00   0.0  0
 1P4  CONST_23  CAO  NBE  NAX  NAU   180.00   0.0  0
 1P4  CONST_24  NAW  NAT  CAZ  CAQ   180.00   0.0  0
 1P4  CONST_25  NBD  CAE  CAZ  CAQ   180.00   0.0  0
 1P4  CONST_26  CAN  NBD  CAE  CAZ   180.00   0.0  0
 1P4  CONST_27  CAN  NBD  NAW  NAT   180.00   0.0  0
 1P4  CONST_28  H8   CAD  NBC  NAV   180.00   0.0  0
 1P4  CONST_29  H14  CAF  CBA  NAU   180.00   0.0  0
 1P4  CONST_30  H24  CAE  CAZ  NAT   180.00   0.0  0
 1P4  Var_01    CAD  NBC  CAM  CAJ    95.71  30.0  2
 1P4  Var_02    NBB  CAP  CAY  CAD    33.95  30.0  2
 1P4  Var_03    NAT  CAZ  CAQ  NBB  -151.30  30.0  2
 1P4  Var_04    NAU  CBA  CAR  NBB  -146.44  30.0  2
 1P4  Var_05    CAL  CAO  NBE  CAF    92.41  30.0  2
 1P4  Var_06    CAK  CAN  NBD  CAE    78.55  30.0  2
 1P4  Var_07    NBC  CAM  CAJ  CAG  -178.45  30.0  1
 1P4  Var_08    CAQ  NBB  CAP  CAY  -158.73  30.0  3
 1P4  Var_09    CAZ  CAQ  NBB  CAP    74.37  30.0  3
 1P4  Var_10    CBA  CAR  NBB  CAP  -159.11  30.0  3
 1P4  Var_11    CAI  CAL  CAO  NBE  -177.55  30.0  3
 1P4  Var_12    CAH  CAK  CAN  NBD   179.07  30.0  3
 1P4  Var_13    CAM  CAJ  CAG  OAA  -179.06  30.0  3
 1P4  Var_14    OAC  CAI  CAL  CAO   179.92  30.0  1
 1P4  Var_15    OAB  CAH  CAK  CAN   179.87  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
 1P4  plan-1  CAM  0.020
 1P4  plan-1  NBC  0.020
 1P4  plan-1  CAD  0.020
 1P4  plan-1  NAV  0.020
 1P4  plan-1  NAS  0.020
 1P4  plan-1  CAY  0.020
 1P4  plan-1  CAP  0.020
 1P4  plan-1  H8   0.020
 1P4  plan-2  CAR  0.020
 1P4  plan-2  CBA  0.020
 1P4  plan-2  CAF  0.020
 1P4  plan-2  NAU  0.020
 1P4  plan-2  NAX  0.020
 1P4  plan-2  NBE  0.020
 1P4  plan-2  CAO  0.020
 1P4  plan-2  H14  0.020
 1P4  plan-3  CAQ  0.020
 1P4  plan-3  CAZ  0.020
 1P4  plan-3  CAE  0.020
 1P4  plan-3  NAT  0.020
 1P4  plan-3  NAW  0.020
 1P4  plan-3  NBD  0.020
 1P4  plan-3  CAN  0.020
 1P4  plan-3  H24  0.020

