# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 01:40:49 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCn1cc(CCCCCc2cn(CCC)nn2)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
 4XQ  4XQ  4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole)  ligand  47  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4XQ
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
 4XQ  C14  C  CH2   0  -0.437    8.0806   0.1656  -0.1253
 4XQ  C15  C  CH2   0  -0.283    6.9204   0.9158   0.5134
 4XQ  C16  C  CR15  0  -0.106    4.7835  -0.4144   0.6101
 4XQ  N6   N  NR5   0  -0.250    5.6326   0.4525   0.0314
 4XQ  C17  C  CR5   0   0.171    3.7694  -0.5629  -0.3028
 4XQ  C18  C  CH2   0  -0.503    2.5210  -1.3706  -0.2154
 4XQ  N7   N  N     0  -0.326    4.0695   0.2148  -1.3672
 4XQ  C19  C  CH2   0  -0.415    1.2601  -0.5114  -0.1169
 4XQ  C20  C  CH2   0  -0.426   -0.0090  -1.3500  -0.0470
 4XQ  C21  C  CH2   0  -0.416   -1.2725  -0.5053   0.0431
 4XQ  C22  C  CH2   0  -0.503   -2.5387  -1.3584   0.1216
 4XQ  N8   N  N     0  -0.112    5.1918   0.8162  -1.1566
 4XQ  C23  C  CR5   0   0.172   -3.7817  -0.5460   0.2385
 4XQ  C24  C  CR15  0  -0.107   -4.8129  -0.3863  -0.6529
 4XQ  N9   N  NR5   0  -0.250   -5.6482   0.4777  -0.0497
 4XQ  C29  C  CH3   0  -0.670   -9.4383   0.7031  -0.3416
 4XQ  C30  C  CH2   0  -0.437   -8.0933   0.2030   0.1633
 4XQ  N11  N  N     0  -0.112   -5.1830   0.8296   1.1325
 4XQ  N12  N  N     0  -0.327   -4.0586   0.2231   1.3156
 4XQ  C31  C  CH3   0  -0.670    9.4161   0.6597   0.4101
 4XQ  H1   H  HCH2  0   0.236    7.9696  -0.9038   0.0695
 4XQ  H2   H  HCH2  0   0.237    8.0406   0.2972  -1.2087
 4XQ  H3   H  HCH2  0   0.265    6.9270   0.7883   1.5955
 4XQ  H4   H  HCH2  0   0.270    6.9888   1.9846   0.3091
 4XQ  H5   H  HCR5  0   0.302    4.9526  -0.8390   1.5852
 4XQ  H6   H  HCH2  0   0.242    2.4442  -2.0207  -1.0920
 4XQ  H7   H  HCH2  0   0.243    2.5844  -2.0307   0.6528
 4XQ  H8   H  HCH2  0   0.221    1.3269   0.1300   0.7676
 4XQ  H9   H  HCH2  0   0.222    1.2101   0.1589  -0.9803
 4XQ  H10  H  HCH2  0   0.216   -0.0665  -1.9986  -0.9282
 4XQ  H11  H  HCH2  0   0.216    0.0447  -2.0187   0.8193
 4XQ  H12  H  HCH2  0   0.222   -1.2186   0.1435   0.9224
 4XQ  H13  H  HCH2  0   0.221   -1.3355   0.1584  -0.8252
 4XQ  H14  H  HCH2  0   0.243   -2.6102  -1.9932  -0.7648
 4XQ  H15  H  HCH2  0   0.242   -2.4624  -2.0346   0.9783
 4XQ  H16  H  HCR5  0   0.302   -5.0040  -0.8017  -1.6278
 4XQ  H17  H  HCH2  0   0.270   -7.0034   2.0167  -0.2970
 4XQ  H18  H  HCH2  0   0.264   -6.9757   0.8195  -1.5836
 4XQ  H19  H  HCH3  0   0.226   -9.5395   0.5545  -1.4177
 4XQ  H20  H  HCH3  0   0.239  -10.2566   0.1726   0.1441
 4XQ  H21  H  HCH3  0   0.226   -9.5673   1.7675  -0.1397
 4XQ  H22  H  HCH2  0   0.236   -7.9919  -0.8668  -0.0346
 4XQ  H23  H  HCH2  0   0.237   -8.0270   0.3337   1.2455
 4XQ  H24  H  HCH3  0   0.226    9.4930   0.5101   1.4882
 4XQ  H25  H  HCH3  0   0.239   10.2431   0.1270  -0.0580
 4XQ  H26  H  HCH3  0   0.226    9.5528   1.7239   0.2128
 4XQ  C25  C  CH2   0  -0.282   -6.9443   0.9474  -0.5019

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
 4XQ  C30  C25  single    1.522  0.020  1.522
 4XQ  C30  C29  single    1.521  0.020  1.521
 4XQ  C25  N9   single    1.451  0.020  1.451
 4XQ  N9   C24  aromatic  1.345  0.020  1.345
 4XQ  N9   N11  aromatic  1.318  0.020  1.318
 4XQ  C24  C23  aromatic  1.372  0.020  1.372
 4XQ  N11  N12  aromatic  1.291  0.020  1.291
 4XQ  N12  C23  aromatic  1.352  0.020  1.352
 4XQ  C23  C22  single    1.490  0.020  1.490
 4XQ  C31  C14  single    1.521  0.020  1.521
 4XQ  C22  C21  single    1.529  0.020  1.529
 4XQ  C21  C20  single    1.523  0.020  1.523
 4XQ  C15  C14  single    1.522  0.020  1.522
 4XQ  C15  N6   single    1.451  0.020  1.451
 4XQ  C20  C19  single    1.523  0.020  1.523
 4XQ  N6   C16  aromatic  1.344  0.020  1.344
 4XQ  N6   N8   aromatic  1.318  0.020  1.318
 4XQ  C16  C17  aromatic  1.373  0.020  1.373
 4XQ  N8   N7   aromatic  1.291  0.020  1.291
 4XQ  C19  C18  single    1.529  0.020  1.529
 4XQ  C17  N7   aromatic  1.352  0.020  1.352
 4XQ  C17  C18  single    1.489  0.020  1.489
 4XQ  C14  H1   single    0.970  0.020  1.090
 4XQ  C14  H2   single    0.970  0.020  1.090
 4XQ  C15  H3   single    0.970  0.020  1.090
 4XQ  C15  H4   single    0.970  0.020  1.090
 4XQ  C16  H5   single    0.930  0.020  1.080
 4XQ  C18  H6   single    0.970  0.020  1.090
 4XQ  C18  H7   single    0.970  0.020  1.090
 4XQ  C19  H8   single    0.970  0.020  1.090
 4XQ  C19  H9   single    0.970  0.020  1.090
 4XQ  C20  H10  single    0.970  0.020  1.090
 4XQ  C20  H11  single    0.970  0.020  1.090
 4XQ  C21  H12  single    0.970  0.020  1.090
 4XQ  C21  H13  single    0.970  0.020  1.090
 4XQ  C22  H14  single    0.970  0.020  1.090
 4XQ  C22  H15  single    0.970  0.020  1.090
 4XQ  C24  H16  single    0.930  0.020  1.080
 4XQ  C25  H17  single    0.970  0.020  1.090
 4XQ  C25  H18  single    0.970  0.020  1.090
 4XQ  C29  H19  single    0.970  0.020  1.090
 4XQ  C29  H20  single    0.970  0.020  1.090
 4XQ  C29  H21  single    0.970  0.020  1.090
 4XQ  C30  H22  single    0.970  0.020  1.090
 4XQ  C30  H23  single    0.970  0.020  1.090
 4XQ  C31  H24  single    0.970  0.020  1.090
 4XQ  C31  H25  single    0.970  0.020  1.090
 4XQ  C31  H26  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
 4XQ  H2   C14  H1   106.92  3.000
 4XQ  H2   C14  C31  110.01  3.000
 4XQ  H1   C14  C31  110.14  3.000
 4XQ  H2   C14  C15  109.21  3.000
 4XQ  H1   C14  C15  109.28  3.000
 4XQ  C31  C14  C15  111.19  3.000
 4XQ  H4   C15  H3   107.48  3.000
 4XQ  H4   C15  N6   107.85  3.000
 4XQ  H3   C15  N6   107.33  3.000
 4XQ  H4   C15  C14  110.89  3.000
 4XQ  H3   C15  C14  110.75  3.000
 4XQ  N6   C15  C14  112.32  3.000
 4XQ  H5   C16  C17  132.50  3.000
 4XQ  H5   C16  N6   123.01  3.000
 4XQ  C17  C16  N6   104.48  3.000
 4XQ  N8   N6   C16  110.77  3.000
 4XQ  N8   N6   C15  120.53  3.000
 4XQ  C16  N6   C15  128.57  3.000
 4XQ  N7   C17  C18  122.97  3.000
 4XQ  C18  C17  C16  129.71  3.000
 4XQ  N7   C17  C16  107.30  3.000
 4XQ  H7   C18  H6   106.36  3.000
 4XQ  H7   C18  C19  109.65  3.000
 4XQ  H6   C18  C19  109.12  3.000
 4XQ  H7   C18  C17  109.00  3.000
 4XQ  H6   C18  C17  109.52  3.000
 4XQ  C19  C18  C17  112.97  3.000
 4XQ  N8   N7   C17  109.43  3.000
 4XQ  H9   C19  H8   106.35  3.000
 4XQ  H9   C19  C20  109.61  3.000
 4XQ  H8   C19  C20  109.66  3.000
 4XQ  H9   C19  C18  109.34  3.000
 4XQ  H8   C19  C18  109.32  3.000
 4XQ  C20  C19  C18  112.38  3.000
 4XQ  H11  C20  H10  106.09  3.000
 4XQ  H11  C20  C21  109.42  3.000
 4XQ  H10  C20  C21  109.41  3.000
 4XQ  H11  C20  C19  109.37  3.000
 4XQ  H10  C20  C19  109.44  3.000
 4XQ  C21  C20  C19  112.88  3.000
 4XQ  H13  C21  H12  106.31  3.000
 4XQ  H13  C21  C22  109.36  3.000
 4XQ  H12  C21  C22  109.30  3.000
 4XQ  H13  C21  C20  109.71  3.000
 4XQ  H12  C21  C20  109.61  3.000
 4XQ  C22  C21  C20  112.38  3.000
 4XQ  H15  C22  H14  106.30  3.000
 4XQ  H15  C22  C23  109.50  3.000
 4XQ  H14  C22  C23  109.03  3.000
 4XQ  H15  C22  C21  109.11  3.000
 4XQ  H14  C22  C21  109.68  3.000
 4XQ  C23  C22  C21  113.00  3.000
 4XQ  N7   N8   N6   108.01  3.000
 4XQ  N12  C23  C24  107.30  3.000
 4XQ  N12  C23  C22  122.94  3.000
 4XQ  C24  C23  C22  129.75  3.000
 4XQ  H16  C24  N9   122.94  3.000
 4XQ  H16  C24  C23  132.57  3.000
 4XQ  N9   C24  C23  104.48  3.000
 4XQ  N11  N9   C25  120.55  3.000
 4XQ  N11  N9   C24  110.77  3.000
 4XQ  C25  N9   C24  128.54  3.000
 4XQ  H21  C29  H20  107.69  3.000
 4XQ  H21  C29  H19  107.72  3.000
 4XQ  H20  C29  H19  107.68  3.000
 4XQ  H21  C29  C30  111.34  3.000
 4XQ  H20  C29  C30  110.86  3.000
 4XQ  H19  C29  C30  111.38  3.000
 4XQ  H23  C30  H22  106.92  3.000
 4XQ  H23  C30  C29  110.07  3.000
 4XQ  H22  C30  C29  110.11  3.000
 4XQ  H23  C30  C25  109.19  3.000
 4XQ  H22  C30  C25  109.25  3.000
 4XQ  C29  C30  C25  111.20  3.000
 4XQ  N12  N11  N9   108.01  3.000
 4XQ  N11  N12  C23  109.43  3.000
 4XQ  H26  C31  H25  107.71  3.000
 4XQ  H26  C31  H24  107.68  3.000
 4XQ  H25  C31  H24  107.70  3.000
 4XQ  H26  C31  C14  111.29  3.000
 4XQ  H25  C31  C14  110.88  3.000
 4XQ  H24  C31  C14  111.41  3.000
 4XQ  H18  C25  H17  107.47  3.000
 4XQ  H18  C25  C30  110.77  3.000
 4XQ  H17  C25  C30  110.89  3.000
 4XQ  H18  C25  N9   107.29  3.000
 4XQ  H17  C25  N9   107.90  3.000
 4XQ  C30  C25  N9   112.32  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
 4XQ  CONST_01  N7   N8   N6   C16     0.00   0.0  0
 4XQ  CONST_02  N8   N7   C17  C16     0.00   0.0  0
 4XQ  CONST_03  N7   C17  C16  N6      0.00   0.0  0
 4XQ  CONST_04  C17  N7   N8   N6      0.00   0.0  0
 4XQ  CONST_05  N8   N6   C16  C17     0.00   0.0  0
 4XQ  CONST_06  N11  N9   C24  C23     0.00   0.0  0
 4XQ  CONST_07  N9   N11  N12  C23     0.00   0.0  0
 4XQ  CONST_08  N12  N11  N9   C24     0.00   0.0  0
 4XQ  CONST_09  N11  N12  C23  C24     0.00   0.0  0
 4XQ  CONST_10  N12  C23  C24  N9      0.00   0.0  0
 4XQ  CONST_11  C17  C16  N6   C15   180.00   0.0  0
 4XQ  CONST_12  N7   N8   N6   C15   180.00   0.0  0
 4XQ  CONST_13  C18  C17  C16  N6    180.00   0.0  0
 4XQ  CONST_14  N8   N7   C17  C18   180.00   0.0  0
 4XQ  CONST_15  N9   C24  C23  C22   180.00   0.0  0
 4XQ  CONST_16  N11  N12  C23  C22   180.00   0.0  0
 4XQ  CONST_17  C25  N9   C24  C23   180.00   0.0  0
 4XQ  CONST_18  N12  N11  N9   C25   180.00   0.0  0
 4XQ  CONST_19  H5   C16  C17  N7    180.00   0.0  0
 4XQ  CONST_20  H16  C24  N9   N11   180.00   0.0  0
 4XQ  Var_01    C16  N6   C15  C14    98.55  30.0  2
 4XQ  Var_02    C19  C18  C17  C16   111.22  30.0  2
 4XQ  Var_03    C24  C23  C22  C21   112.79  30.0  1
 4XQ  Var_04    C30  C25  N9   C24    99.07  30.0  1
 4XQ  Var_05    C31  C14  C15  N6   -179.31  30.0  3
 4XQ  Var_06    C20  C19  C18  C17   179.24  30.0  2
 4XQ  Var_07    C23  C22  C21  C20   178.81  30.0  2
 4XQ  Var_08    C29  C30  C25  N9   -179.29  30.0  2
 4XQ  Var_09    C21  C20  C19  C18  -179.66  30.0  2
 4XQ  Var_10    C22  C21  C20  C19  -179.64  30.0  2
 4XQ  Var_11    H24  C31  C14  C15    60.67  30.0  3
 4XQ  Var_12    H19  C29  C30  C25    60.60  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
 4XQ  plan-1  C15  0.020
 4XQ  plan-1  C16  0.020
 4XQ  plan-1  N6   0.020
 4XQ  plan-1  C17  0.020
 4XQ  plan-1  C18  0.020
 4XQ  plan-1  N7   0.020
 4XQ  plan-1  N8   0.020
 4XQ  plan-1  H5   0.020
 4XQ  plan-2  C22  0.020
 4XQ  plan-2  C23  0.020
 4XQ  plan-2  C24  0.020
 4XQ  plan-2  N9   0.020
 4XQ  plan-2  N11  0.020
 4XQ  plan-2  N12  0.020
 4XQ  plan-2  H16  0.020
 4XQ  plan-2  C25  0.020

