# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 19:46:07 2022
#   Inital geometry file: a 105 line input string
#   Ligand name: N-{[1-(2,6-dicarboxypyridin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}-2-hydroxy-N,N-dimethylethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(O)=O)C(O)=O
#
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
 DCJ  DCJ  N-{[1-(2,6-dicarboxypyridin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}-2-hydroxy-N,N-dimethylethanaminium  ligand  40  24  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DCJ
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
 DCJ  O4    O  O      0  -0.586   3.9428  -3.3020  -0.6354
 DCJ  C7    C  C      0   0.396   4.4849  -2.1815  -0.5808
 DCJ  O3    O  OC    -1  -0.584   5.6716  -1.9016  -0.8040
 DCJ  C6    C  CR6    0   0.021   3.5654  -1.0176  -0.1905
 DCJ  C5    C  CR16   0  -0.362   2.2200  -1.2661   0.0586
 DCJ  N1    N  N      0  -0.404   4.0925   0.1986  -0.1111
 DCJ  C2    C  CR6    0   0.019   3.3177   1.2230   0.2220
 DCJ  C1    C  C      0   0.397   3.9545   2.6150   0.3153
 DCJ  O2    O  OC    -1  -0.583   5.1677   2.6885   0.0734
 DCJ  O1    O  O      0  -0.587   3.1809   3.5401   0.6296
 DCJ  C3    C  CR16   0  -0.383   1.9618   1.0735   0.4941
 DCJ  C4    C  CR6    0   0.517   1.4161  -0.1942   0.4049
 DCJ  N2    N  NR5    0  -0.397   0.0409  -0.3949   0.6613
 DCJ  C8    C  CR15   0  -0.073  -0.9564   0.5078   0.6589
 DCJ  N3    N  N      0  -0.077  -0.4240  -1.6075   0.9529
 DCJ  N4    N  N      0  -0.272  -1.6849  -1.5148   1.1349
 DCJ  C9    C  CR5    0   0.135  -2.0715  -0.2275   0.9583
 DCJ  C10   C  CH2    0  -0.406  -3.4716   0.2157   1.1443
 DCJ  N5    N  NT     1  -0.390  -4.3300   0.1584  -0.1047
 DCJ  C13   C  CH3    0  -0.563  -3.7776   1.0753  -1.1365
 DCJ  C14   C  CH3    0  -0.546  -4.3619  -1.2325  -0.6393
 DCJ  C11   C  CH2    0  -0.348  -5.7011   0.6175   0.3322
 DCJ  C12   C  CH2    0  -0.188  -6.7827   0.6991  -0.7206
 DCJ  O5    O  OH1    0  -0.656  -7.2386  -0.5830  -1.0685
 DCJ  H5    H  HCR6   0   0.279   1.8298  -2.2688  -0.0251
 DCJ  H3    H  HCR6   0   0.282   1.3784   1.9391   0.7729
 DCJ  H8    H  HCR5   0   0.338  -0.8179   1.5542   0.4473
 DCJ  H101  H  HCH2   0   0.334  -3.9664  -0.4103   1.8865
 DCJ  H102  H  HCH2   0   0.333  -3.5059   1.2462   1.4939
 DCJ  H131  H  HCH3   0   0.302  -2.7797   0.7476  -1.4119
 DCJ  H132  H  HCH3   0   0.304  -4.4067   1.0541  -2.0205
 DCJ  H133  H  HCH3   0   0.296  -3.7426   2.0865  -0.7378
 DCJ  H141  H  HCH3   0   0.291  -4.7662  -1.8967   0.1194
 DCJ  H142  H  HCH3   0   0.301  -4.9861  -1.2626  -1.5241
 DCJ  H143  H  HCH3   0   0.293  -3.3527  -1.5370  -0.8977
 DCJ  H111  H  HCH2   0   0.311  -6.0106  -0.0486   1.1380
 DCJ  H112  H  HCH2   0   0.309  -5.5622   1.6122   0.7548
 DCJ  H121  H  HCH2   0   0.248  -7.5749   1.2962  -0.2535
 DCJ  H122  H  HCH2   0   0.232  -6.4451   1.2727  -1.5903
 DCJ  HO5   H  HOH1   0   0.467  -7.9123  -0.4878  -1.7485

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
 DCJ  O4   C7    deloc     1.246  0.020  1.246
 DCJ  C7   O3    deloc     1.240  0.020  1.240
 DCJ  C7   C6    single    1.534  0.020  1.534
 DCJ  C6   C5    aromatic  1.391  0.020  1.391
 DCJ  C6   N1    aromatic  1.328  0.020  1.328
 DCJ  C5   C4    aromatic  1.384  0.020  1.384
 DCJ  N1   C2    aromatic  1.327  0.020  1.327
 DCJ  C2   C1    single    1.534  0.020  1.534
 DCJ  C2   C3    aromatic  1.391  0.020  1.391
 DCJ  C1   O2    deloc     1.239  0.020  1.239
 DCJ  C1   O1    deloc     1.246  0.020  1.246
 DCJ  C3   C4    aromatic  1.383  0.020  1.383
 DCJ  C4   N2    single    1.413  0.020  1.413
 DCJ  N2   C8    aromatic  1.345  0.020  1.345
 DCJ  N2   N3    aromatic  1.331  0.020  1.331
 DCJ  C8   C9    aromatic  1.369  0.020  1.369
 DCJ  N3   N4    aromatic  1.277  0.020  1.277
 DCJ  N4   C9    aromatic  1.356  0.020  1.356
 DCJ  C9   C10   single    1.480  0.020  1.480
 DCJ  C10  N5    single    1.517  0.020  1.517
 DCJ  N5   C13   single    1.487  0.020  1.487
 DCJ  N5   C14   single    1.490  0.020  1.490
 DCJ  N5   C11   single    1.511  0.020  1.511
 DCJ  C11  C12   single    1.512  0.020  1.512
 DCJ  C12  O5    single    1.405  0.020  1.405
 DCJ  C5   H5    single    0.930  0.020  1.080
 DCJ  C3   H3    single    0.930  0.020  1.080
 DCJ  C8   H8    single    0.930  0.020  1.080
 DCJ  C10  H101  single    0.970  0.020  1.090
 DCJ  C10  H102  single    0.970  0.020  1.090
 DCJ  C13  H131  single    0.970  0.020  1.090
 DCJ  C13  H132  single    0.970  0.020  1.090
 DCJ  C13  H133  single    0.970  0.020  1.090
 DCJ  C14  H141  single    0.970  0.020  1.090
 DCJ  C14  H142  single    0.970  0.020  1.090
 DCJ  C14  H143  single    0.970  0.020  1.090
 DCJ  C11  H111  single    0.970  0.020  1.090
 DCJ  C11  H112  single    0.970  0.020  1.090
 DCJ  O5   HO5   single    0.850  0.020  0.980
 DCJ  C12  H121  single    0.970  0.020  1.090
 DCJ  C12  H122  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
 DCJ  C6    C7   O3    116.64  3.000
 DCJ  C6    C7   O4    115.64  3.000
 DCJ  O3    C7   O4    127.72  3.000
 DCJ  N1    C6   C5    122.48  3.000
 DCJ  N1    C6   C7    118.18  3.000
 DCJ  C5    C6   C7    119.34  3.000
 DCJ  H5    C5   C4    121.94  3.000
 DCJ  H5    C5   C6    120.13  3.000
 DCJ  C4    C5   C6    117.93  3.000
 DCJ  C2    N1   C6    119.36  3.000
 DCJ  C3    C2   C1    119.36  3.000
 DCJ  C3    C2   N1    122.37  3.000
 DCJ  C1    C2   N1    118.27  3.000
 DCJ  O1    C1   O2    127.80  3.000
 DCJ  O1    C1   C2    115.56  3.000
 DCJ  O2    C1   C2    116.64  3.000
 DCJ  H3    C3   C4    122.54  3.000
 DCJ  H3    C3   C2    119.39  3.000
 DCJ  C4    C3   C2    118.07  3.000
 DCJ  N2    C4   C3    120.16  3.000
 DCJ  N2    C4   C5    120.04  3.000
 DCJ  C3    C4   C5    119.80  3.000
 DCJ  N3    N2   C8    110.66  3.000
 DCJ  N3    N2   C4    120.60  3.000
 DCJ  C8    N2   C4    128.74  3.000
 DCJ  H8    C8   C9    132.07  3.000
 DCJ  H8    C8   N2    123.86  3.000
 DCJ  C9    C8   N2    104.07  3.000
 DCJ  N4    N3   N2    108.06  3.000
 DCJ  C9    N4   N3    109.38  3.000
 DCJ  C10   C9   N4    122.52  3.000
 DCJ  C10   C9   C8    129.58  3.000
 DCJ  N4    C9   C8    107.84  3.000
 DCJ  H102  C10  H101  108.11  3.000
 DCJ  H102  C10  N5    106.40  3.000
 DCJ  H101  C10  N5    106.39  3.000
 DCJ  H102  C10  C9    110.70  3.000
 DCJ  H101  C10  C9    110.06  3.000
 DCJ  N5    C10  C9    114.86  3.000
 DCJ  C11   N5   C14   111.59  3.000
 DCJ  C11   N5   C13   110.52  3.000
 DCJ  C14   N5   C13   109.55  3.000
 DCJ  C11   N5   C10   105.31  3.000
 DCJ  C14   N5   C10   110.05  3.000
 DCJ  C13   N5   C10   109.75  3.000
 DCJ  H133  C13  H132  109.60  3.000
 DCJ  H133  C13  H131  110.12  3.000
 DCJ  H132  C13  H131  108.68  3.000
 DCJ  H133  C13  N5    109.33  3.000
 DCJ  H132  C13  N5    109.74  3.000
 DCJ  H131  C13  N5    109.35  3.000
 DCJ  H143  C14  H142  109.48  3.000
 DCJ  H143  C14  H141  109.92  3.000
 DCJ  H142  C14  H141  109.82  3.000
 DCJ  H143  C14  N5    109.11  3.000
 DCJ  H142  C14  N5    109.34  3.000
 DCJ  H141  C14  N5    109.15  3.000
 DCJ  H112  C11  H111  107.89  3.000
 DCJ  H112  C11  C12   108.18  3.000
 DCJ  H111  C11  C12   110.16  3.000
 DCJ  H112  C11  N5    105.90  3.000
 DCJ  H111  C11  N5    106.60  3.000
 DCJ  C12   C11  N5    117.67  3.000
 DCJ  H122  C12  H121  106.01  3.000
 DCJ  H122  C12  O5    112.42  3.000
 DCJ  H121  C12  O5    111.59  3.000
 DCJ  H122  C12  C11   111.15  3.000
 DCJ  H121  C12  C11   104.46  3.000
 DCJ  O5    C12  C11   110.83  3.000
 DCJ  HO5   O5   C12   108.19  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
 DCJ  CONST_01  C3    C4   C5   C6     0.00   0.0  0
 DCJ  CONST_02  N2    C4   C5   C6   180.00   0.0  0
 DCJ  CONST_03  C3    C2   N1   C6     0.00   0.0  0
 DCJ  CONST_04  C2    N1   C6   C5     0.00   0.0  0
 DCJ  CONST_05  C2    C3   C4   C5     0.00   0.0  0
 DCJ  CONST_08  C4    C5   C6   N1     0.00   0.0  0
 DCJ  CONST_09  C4    C3   C2   N1     0.00   0.0  0
 DCJ  CONST_10  N2    C4   C3   C2   180.00   0.0  0
 DCJ  CONST_13  C9    C8   N2   C4   180.00   0.0  0
 DCJ  CONST_14  N4    N3   N2   C4   180.00   0.0  0
 DCJ  CONST_15  N4    C9   C8   N2     0.00   0.0  0
 DCJ  CONST_16  C9    N4   N3   N2     0.00   0.0  0
 DCJ  CONST_17  N4    N3   N2   C8     0.00   0.0  0
 DCJ  CONST_18  N3    N4   C9   C8     0.00   0.0  0
 DCJ  CONST_19  C9    C8   N2   N3     0.00   0.0  0
 DCJ  CONST_20  C4    C5   C6   C7   180.00   0.0  0
 DCJ  CONST_21  C2    N1   C6   C7   180.00   0.0  0
 DCJ  CONST_22  C1    C2   N1   C6   180.00   0.0  0
 DCJ  CONST_23  C4    C3   C2   C1   180.00   0.0  0
 DCJ  CONST_24  C10   C9   C8   N2   180.00   0.0  0
 DCJ  CONST_25  C10   C9   N4   N3   180.00   0.0  0
 DCJ  CONST_26  H3    C3   C4   C5   180.00   0.0  0
 DCJ  CONST_27  H5    C5   C6   N1   180.00   0.0  0
 DCJ  CONST_28  H8    C8   N2   C4     0.00   0.0  0
 DCJ  Var_01    C5    C6   C7   O4    -0.65  30.0  2
 DCJ  Var_02    O2    C1   C2   N1    -0.20  30.0  2
 DCJ  Var_03    N5    C10  C9   C8    92.73  30.0  2
 DCJ  Var_04    C13   N5   C10  C9   -62.36  30.0  3
 DCJ  Var_05    C12   C11  N5   C10  178.55  30.0  3
 DCJ  Var_06    O5    C12  C11  N5    74.62  30.0  3
 DCJ  Var_07    H131  C13  N5   C10   62.37  30.0  3
 DCJ  Var_08    H141  C14  N5   C10   59.24  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
 DCJ  plan-1  C4   0.020
 DCJ  plan-1  N2   0.020
 DCJ  plan-1  C8   0.020
 DCJ  plan-1  N3   0.020
 DCJ  plan-1  N4   0.020
 DCJ  plan-1  C9   0.020
 DCJ  plan-1  C10  0.020
 DCJ  plan-1  H8   0.020
 DCJ  plan-2  C7   0.020
 DCJ  plan-2  C6   0.020
 DCJ  plan-2  C5   0.020
 DCJ  plan-2  N1   0.020
 DCJ  plan-2  C2   0.020
 DCJ  plan-2  C1   0.020
 DCJ  plan-2  C3   0.020
 DCJ  plan-2  C4   0.020
 DCJ  plan-2  N2   0.020
 DCJ  plan-2  H5   0.020
 DCJ  plan-2  H3   0.020
 DCJ  plan-3  O4   0.020
 DCJ  plan-3  C7   0.020
 DCJ  plan-3  O3   0.020
 DCJ  plan-3  C6   0.020
 DCJ  plan-4  C2   0.020
 DCJ  plan-4  C1   0.020
 DCJ  plan-4  O2   0.020
 DCJ  plan-4  O1   0.020

