# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 01:19:09 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(CCCc2cn(C)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
 4XP  4XP  4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole)  ligand  29  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4XP
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
 4XP  C4   C  CH2   0  -0.418   0.0068   0.6497  -0.0011
 4XP  C5   C  CH2   0  -0.510  -1.2552   1.5089  -0.0757
 4XP  C6   C  CR5   0   0.176  -2.4956   0.6966  -0.2103
 4XP  N1   N  NR5   0  -0.240  -4.3324  -0.3780   0.0726
 4XP  C7   C  CR15  0  -0.099  -3.4625   0.4144   0.7219
 4XP  C8   C  CH3   0  -0.516  -5.5352  -0.9947   0.5848
 4XP  N2   N  N     0  -0.110  -3.9425  -0.5816  -1.1710
 4XP  N3   N  N     0  -0.329  -2.8388   0.0610  -1.3527
 4XP  N4   N  N     0  -0.328   2.8736   0.0398   1.3294
 4XP  C3   C  CH2   0  -0.509   1.2688   1.5060   0.1003
 4XP  C2   C  CR5   0   0.174   2.5100   0.6903   0.2018
 4XP  C1   C  CR15  0  -0.099   3.4523   0.4085  -0.7554
 4XP  N5   N  N     0  -0.111   3.9685  -0.6087   1.1164
 4XP  N    N  NR5   0  -0.241   4.3282  -0.4002  -0.1353
 4XP  C    C  CH3   0  -0.516   5.5553  -0.9581  -0.6571
 4XP  H1   H  HCH2  0   0.234  -0.0552  -0.0174   0.8630
 4XP  H2   H  HCH2  0   0.234   0.0684   0.0101  -0.8856
 4XP  H3   H  HCH2  0   0.248  -1.3285   2.1308   0.8195
 4XP  H4   H  HCH2  0   0.246  -1.1741   2.1944  -0.9241
 4XP  H5   H  HCR5  0   0.301  -3.5920   0.7096   1.7494
 4XP  H6   H  HCH3  0   0.268  -5.2878  -1.7999   1.2733
 4XP  H7   H  HCH3  0   0.268  -6.1410  -0.2538   1.0997
 4XP  H8   H  HCH3  0   0.273  -6.0973  -1.3979  -0.2519
 4XP  H9   H  HCH2  0   0.248   1.3389   2.1593  -0.7725
 4XP  H10  H  HCH2  0   0.247   1.1913   2.1606   0.9730
 4XP  H11  H  HCR5  0   0.301   3.5585   0.7109  -1.7835
 4XP  H12  H  HCH3  0   0.268   6.3520  -0.2174  -0.6355
 4XP  H13  H  HCH3  0   0.273   5.8382  -1.8097  -0.0460
 4XP  H14  H  HCH3  0   0.268   5.4000  -1.2890  -1.6801

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
 4XP  C1  N    aromatic  1.344  0.020  1.344
 4XP  C1  C2   aromatic  1.372  0.020  1.372
 4XP  C   N    single    1.446  0.020  1.446
 4XP  C3  C2   single    1.489  0.020  1.489
 4XP  C3  C4   single    1.528  0.020  1.528
 4XP  N   N5   aromatic  1.319  0.020  1.319
 4XP  C2  N4   aromatic  1.352  0.020  1.352
 4XP  N5  N4   aromatic  1.290  0.020  1.290
 4XP  C4  C5   single    1.529  0.020  1.529
 4XP  C5  C6   single    1.489  0.020  1.489
 4XP  C7  C6   aromatic  1.372  0.020  1.372
 4XP  C7  N1   aromatic  1.344  0.020  1.344
 4XP  C6  N3   aromatic  1.352  0.020  1.352
 4XP  N1  C8   single    1.446  0.020  1.446
 4XP  N1  N2   aromatic  1.319  0.020  1.319
 4XP  N3  N2   aromatic  1.290  0.020  1.290
 4XP  C4  H1   single    0.970  0.020  1.090
 4XP  C4  H2   single    0.970  0.020  1.090
 4XP  C5  H3   single    0.970  0.020  1.090
 4XP  C5  H4   single    0.970  0.020  1.090
 4XP  C7  H5   single    0.930  0.020  1.080
 4XP  C8  H6   single    0.970  0.020  1.090
 4XP  C8  H7   single    0.970  0.020  1.090
 4XP  C8  H8   single    0.970  0.020  1.090
 4XP  C3  H9   single    0.970  0.020  1.090
 4XP  C3  H10  single    0.970  0.020  1.090
 4XP  C1  H11  single    0.930  0.020  1.080
 4XP  C   H12  single    0.970  0.020  1.090
 4XP  C   H13  single    0.970  0.020  1.090
 4XP  C   H14  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
 4XP  H2   C4  H1   106.60  3.000
 4XP  H2   C4  C3   109.56  3.000
 4XP  H1   C4  C3   109.65  3.000
 4XP  H2   C4  C5   109.62  3.000
 4XP  H1   C4  C5   109.56  3.000
 4XP  C3   C4  C5   111.72  3.000
 4XP  H4   C5  H3   106.48  3.000
 4XP  H4   C5  C6   109.49  3.000
 4XP  H3   C5  C6   109.19  3.000
 4XP  H4   C5  C4   109.21  3.000
 4XP  H3   C5  C4   109.59  3.000
 4XP  C6   C5  C4   112.68  3.000
 4XP  N3   C6  C7   107.37  3.000
 4XP  N3   C6  C5   122.99  3.000
 4XP  C7   C6  C5   129.63  3.000
 4XP  N2   N1  C8   120.94  3.000
 4XP  N2   N1  C7   110.80  3.000
 4XP  C8   N1  C7   128.24  3.000
 4XP  H5   C7  N1   123.01  3.000
 4XP  H5   C7  C6   132.57  3.000
 4XP  N1   C7  C6   104.42  3.000
 4XP  H8   C8  H7   109.26  3.000
 4XP  H8   C8  H6   109.31  3.000
 4XP  H7   C8  H6   109.36  3.000
 4XP  H8   C8  N1   108.44  3.000
 4XP  H7   C8  N1   109.93  3.000
 4XP  H6   C8  N1   110.53  3.000
 4XP  N3   N2  N1   107.99  3.000
 4XP  N2   N3  C6   109.41  3.000
 4XP  N5   N4  C2   109.42  3.000
 4XP  H10  C3  H9   106.51  3.000
 4XP  H10  C3  C2   109.43  3.000
 4XP  H9   C3  C2   109.18  3.000
 4XP  H10  C3  C4   109.25  3.000
 4XP  H9   C3  C4   109.58  3.000
 4XP  C2   C3  C4   112.70  3.000
 4XP  C1   C2  C3   129.60  3.000
 4XP  C3   C2  N4   123.01  3.000
 4XP  C1   C2  N4   107.36  3.000
 4XP  H11  C1  N    123.04  3.000
 4XP  H11  C1  C2   132.53  3.000
 4XP  N    C1  C2   104.43  3.000
 4XP  N    N5  N4   107.98  3.000
 4XP  C    N   N5   120.87  3.000
 4XP  N5   N   C1   110.81  3.000
 4XP  C    N   C1   128.25  3.000
 4XP  H14  C   H13  109.17  3.000
 4XP  H14  C   H12  109.32  3.000
 4XP  H13  C   H12  109.39  3.000
 4XP  H14  C   N    109.64  3.000
 4XP  H13  C   N    108.71  3.000
 4XP  H12  C   N    110.59  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
 4XP  CONST_01  N2   N1  C7  C6    0.00   0.0  0
 4XP  CONST_02  N1   N2  N3  C6    0.00   0.0  0
 4XP  CONST_03  N3   C6  C7  N1    0.00   0.0  0
 4XP  CONST_04  N2   N3  C6  C7    0.00   0.0  0
 4XP  CONST_05  N3   N2  N1  C7    0.00   0.0  0
 4XP  CONST_06  N    C1  C2  N4    0.00   0.0  0
 4XP  CONST_07  C1   N   N5  N4    0.00   0.0  0
 4XP  CONST_08  N5   N   C1  C2    0.00   0.0  0
 4XP  CONST_09  N    N5  N4  C2    0.00   0.0  0
 4XP  CONST_10  N5   N4  C2  C1    0.00   0.0  0
 4XP  CONST_11  N1   C7  C6  C5  180.00   0.0  0
 4XP  CONST_12  N2   N3  C6  C5  180.00   0.0  0
 4XP  CONST_13  C8   N1  C7  C6  180.00   0.0  0
 4XP  CONST_14  N3   N2  N1  C8  180.00   0.0  0
 4XP  CONST_15  C    N   N5  N4  180.00   0.0  0
 4XP  CONST_16  N    C1  C2  C3  180.00   0.0  0
 4XP  CONST_17  N5   N4  C2  C3  180.00   0.0  0
 4XP  CONST_18  C    N   C1  C2  180.00   0.0  0
 4XP  CONST_19  H5   C7  N1  N2  180.00   0.0  0
 4XP  CONST_20  H11  C1  C2  N4  180.00   0.0  0
 4XP  Var_01    C1   C2  C3  C4  102.97  30.0  2
 4XP  Var_02    C7   C6  C5  C4  105.25  30.0  2
 4XP  Var_03    H6   C8  N1  C7  -71.47  30.0  2
 4XP  Var_04    H12  C   N   C1   78.94  30.0  2
 4XP  Var_05    C2   C3  C4  C5  178.85  30.0  2
 4XP  Var_06    C3   C4  C5  C6  178.53  30.0  1

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
 4XP  plan-1  C5   0.020
 4XP  plan-1  C6   0.020
 4XP  plan-1  N1   0.020
 4XP  plan-1  C7   0.020
 4XP  plan-1  C8   0.020
 4XP  plan-1  N2   0.020
 4XP  plan-1  N3   0.020
 4XP  plan-1  H5   0.020
 4XP  plan-2  N4   0.020
 4XP  plan-2  C3   0.020
 4XP  plan-2  C2   0.020
 4XP  plan-2  C1   0.020
 4XP  plan-2  N5   0.020
 4XP  plan-2  N    0.020
 4XP  plan-2  C    0.020
 4XP  plan-2  H11  0.020

