# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 00:03:41 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1nc2[nH]c(N)n[n+]2cc1C
#
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
 5U1  5U1  2-amino-6-methyl-5-(propan-2-yloxy)-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium  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_5U1
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
 5U1  N3    N  NH2   0  -0.838   4.4422  -1.1540   0.0626
 5U1  C4    C  CR5   0   0.703   3.2245  -0.6187   0.0217
 5U1  N2    N  N     0  -0.317   2.9570   0.6631  -0.0327
 5U1  N     N  N     1  -0.373   1.5999   0.7072   0.0066
 5U1  C2    C  CR16  0   0.094   0.8181   1.8095  -0.0194
 5U1  N1    N  NR15  0  -0.707   2.0815  -1.3698   0.0847
 5U1  C3    C  CR56  0   0.824   1.0443  -0.5134   0.0743
 5U1  N4    N  N     0  -0.497  -0.2399  -0.7499   0.1147
 5U1  C5    C  CR6   0   0.586  -1.0240   0.3113   0.0888
 5U1  C1    C  CR6   0  -0.136  -0.5323   1.6531   0.0226
 5U1  C     C  CH3   0  -0.710  -1.4688   2.8163   0.0012
 5U1  O     O  O2    0  -0.440  -2.3199   0.1780   0.1309
 5U1  C6    C  CH1   0  -0.003  -2.9402  -1.1363   0.1814
 5U1  C8    C  CH3   0  -0.667  -4.3113  -0.9180   0.7820
 5U1  C7    C  CH3   0  -0.678  -2.9954  -1.7313  -1.2113
 5U1  H31N  H  HNH2  0   0.425   5.2260  -0.5599  -0.1525
 5U1  H32N  H  HNH2  0   0.427   4.5637  -2.1346  -0.1272
 5U1  H1    H  HNR5  0   0.463   2.0087  -2.3770   0.1363
 5U1  H2    H  HCR6  0   0.344   1.3214   2.7636  -0.0734
 5U1  HC1   H  HCH3  0   0.264  -2.1319   2.7708  -0.8627
 5U1  HC2   H  HCH3  0   0.264  -2.0925   2.8339   0.8952
 5U1  HC3   H  HCH3  0   0.260  -0.9176   3.7530  -0.0444
 5U1  H6    H  HCH1  0   0.256  -2.3439  -1.7723   0.8384
 5U1  H81C  H  HCH3  0   0.236  -4.9254  -0.2755   0.1498
 5U1  H82C  H  HCH3  0   0.242  -4.8166  -1.8785   0.8772
 5U1  H83C  H  HCH3  0   0.247  -4.2456  -0.4755   1.7757
 5U1  H71C  H  HCH3  0   0.237  -3.5717  -1.0969  -1.8859
 5U1  H72C  H  HCH3  0   0.248  -2.0028  -1.8843  -1.6333
 5U1  H73C  H  HCH3  0   0.246  -3.4859  -2.7038  -1.1622

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
 5U1  N3  C4    single    1.331  0.020  1.331
 5U1  C4  N2    aromatic  1.311  0.020  1.311
 5U1  C4  N1    aromatic  1.369  0.020  1.369
 5U1  N2  N     aromatic  1.358  0.020  1.358
 5U1  N   C2    aromatic  1.352  0.020  1.352
 5U1  N   C3    aromatic  1.343  0.020  1.343
 5U1  C2  C1    aromatic  1.360  0.020  1.360
 5U1  N1  C3    aromatic  1.345  0.020  1.345
 5U1  C3  N4    aromatic  1.306  0.020  1.306
 5U1  N4  C5    aromatic  1.320  0.020  1.320
 5U1  C5  C1    aromatic  1.431  0.020  1.431
 5U1  C5  O     single    1.303  0.020  1.303
 5U1  C1  C     single    1.493  0.020  1.493
 5U1  O   C6    single    1.454  0.020  1.454
 5U1  C6  C8    single    1.513  0.020  1.513
 5U1  C6  C7    single    1.515  0.020  1.515
 5U1  N3  H31N  single    0.890  0.020  1.040
 5U1  N3  H32N  single    0.890  0.020  1.040
 5U1  N1  H1    single    0.860  0.020  1.020
 5U1  C2  H2    single    0.930  0.020  1.080
 5U1  C   HC1   single    0.970  0.020  1.090
 5U1  C   HC2   single    0.970  0.020  1.090
 5U1  C   HC3   single    0.970  0.020  1.090
 5U1  C6  H6    single    0.970  0.020  1.090
 5U1  C8  H81C  single    0.970  0.020  1.090
 5U1  C8  H82C  single    0.970  0.020  1.090
 5U1  C8  H83C  single    0.970  0.020  1.090
 5U1  C7  H71C  single    0.970  0.020  1.090
 5U1  C7  H72C  single    0.970  0.020  1.090
 5U1  C7  H73C  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
 5U1  H32N  N3  H31N  116.16  3.000
 5U1  H32N  N3  C4    119.79  3.000
 5U1  H31N  N3  C4    117.93  3.000
 5U1  N1    C4  N2    111.60  3.000
 5U1  N1    C4  N3    122.80  3.000
 5U1  N2    C4  N3    125.56  3.000
 5U1  N     N2  C4    103.56  3.000
 5U1  C3    N   C2    120.20  3.000
 5U1  C3    N   N2    112.66  3.000
 5U1  C2    N   N2    127.14  3.000
 5U1  H2    C2  C1    124.46  3.000
 5U1  H2    C2  N     116.86  3.000
 5U1  C1    C2  N     118.68  3.000
 5U1  H1    N1  C3    125.39  3.000
 5U1  H1    N1  C4    127.51  3.000
 5U1  C3    N1  C4    107.10  3.000
 5U1  N4    C3  N1    129.98  3.000
 5U1  N4    C3  N     124.94  3.000
 5U1  N1    C3  N     105.08  3.000
 5U1  C5    N4  C3    115.97  3.000
 5U1  O     C5  C1    116.05  3.000
 5U1  O     C5  N4    120.52  3.000
 5U1  C1    C5  N4    123.43  3.000
 5U1  C     C1  C5    121.04  3.000
 5U1  C     C1  C2    122.18  3.000
 5U1  C5    C1  C2    116.78  3.000
 5U1  HC3   C   HC2   108.08  3.000
 5U1  HC3   C   HC1   108.12  3.000
 5U1  HC2   C   HC1   107.62  3.000
 5U1  HC3   C   C1    110.70  3.000
 5U1  HC2   C   C1    111.08  3.000
 5U1  HC1   C   C1    111.12  3.000
 5U1  C6    O   C5    121.17  3.000
 5U1  H6    C6  C7    110.14  3.000
 5U1  H6    C6  C8    109.88  3.000
 5U1  C7    C6  C8    112.86  3.000
 5U1  H6    C6  O     108.33  3.000
 5U1  C7    C6  O     109.79  3.000
 5U1  C8    C6  O     105.67  3.000
 5U1  H83C  C8  H82C  107.84  3.000
 5U1  H83C  C8  H81C  108.86  3.000
 5U1  H82C  C8  H81C  107.99  3.000
 5U1  H83C  C8  C6    111.47  3.000
 5U1  H82C  C8  C6    109.14  3.000
 5U1  H81C  C8  C6    111.41  3.000
 5U1  H73C  C7  H72C  107.58  3.000
 5U1  H73C  C7  H71C  107.99  3.000
 5U1  H72C  C7  H71C  108.87  3.000
 5U1  H73C  C7  C6    108.98  3.000
 5U1  H72C  C7  C6    112.20  3.000
 5U1  H71C  C7  C6    111.06  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
 5U1  CONST_01  C2    N   N2  C4  180.00   0.0  0
 5U1  CONST_02  C3    N   N2  C4    0.00   0.0  0
 5U1  CONST_03  N     C3  N1  C4    0.00   0.0  0
 5U1  CONST_04  N4    C3  N1  C4  180.00   0.0  0
 5U1  CONST_05  C3    N1  C4  N2    0.00   0.0  0
 5U1  CONST_06  C1    C2  N   N2  180.00   0.0  0
 5U1  CONST_07  N1    C3  N   N2    0.00   0.0  0
 5U1  CONST_08  N4    C3  N   N2  180.00   0.0  0
 5U1  CONST_09  N1    C4  N2  N     0.00   0.0  0
 5U1  CONST_10  C5    C1  C2  N     0.00   0.0  0
 5U1  CONST_11  C5    N4  C3  N     0.00   0.0  0
 5U1  CONST_12  N1    C3  N   C2  180.00   0.0  0
 5U1  CONST_13  N4    C3  N   C2    0.00   0.0  0
 5U1  CONST_14  N4    C5  C1  C2    0.00   0.0  0
 5U1  CONST_15  C5    N4  C3  N1  180.00   0.0  0
 5U1  CONST_16  C1    C2  N   C3    0.00   0.0  0
 5U1  CONST_17  C1    C5  N4  C3    0.00   0.0  0
 5U1  CONST_18  N     N2  C4  N3  180.00   0.0  0
 5U1  CONST_19  C3    N1  C4  N3  180.00   0.0  0
 5U1  CONST_20  C     C1  C2  N   180.00   0.0  0
 5U1  CONST_21  O     C5  C1  C2  180.00   0.0  0
 5U1  CONST_22  O     C5  N4  C3  180.00   0.0  0
 5U1  CONST_23  C     C1  C5  N4  180.00   0.0  0
 5U1  CONST_24  H1    N1  C4  N2  180.00   0.0  0
 5U1  CONST_25  H2    C2  N   N2    0.00   0.0  0
 5U1  CONST_26  H31N  N3  C4  N2    0.00   0.0  0
 5U1  Var_01    HC1   C   C1  C2  119.80  30.0  2
 5U1  Var_02    C8    C6  O   C5  157.20  30.0  3
 5U1  Var_03    H81C  C8  C6  O    62.71  30.0  3
 5U1  Var_04    H71C  C7  C6  O   -59.67  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
 5U1  plan-1  N3    0.020
 5U1  plan-1  C4    0.020
 5U1  plan-1  N2    0.020
 5U1  plan-1  N     0.020
 5U1  plan-1  C2    0.020
 5U1  plan-1  N1    0.020
 5U1  plan-1  C3    0.020
 5U1  plan-1  N4    0.020
 5U1  plan-1  C5    0.020
 5U1  plan-1  C1    0.020
 5U1  plan-1  C     0.020
 5U1  plan-1  O     0.020
 5U1  plan-1  H1    0.020
 5U1  plan-1  H2    0.020
 5U1  plan-2  N3    0.020
 5U1  plan-2  C4    0.020
 5U1  plan-2  H31N  0.020
 5U1  plan-2  H32N  0.020

