# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 12:01:18 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: ~{N}-[(2~{S})-pyrrolidin-2-yl]-1~{H}-1,2,4-triazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN[C@H](C1)Nc2[nH]ncn2
#
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
 M45  M45  ~{N}-[(2~{S})-pyrrolidin-2-yl]-1~{H}-1,2,4-triazol-5-amine  ligand  22  11  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M45
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
 M45  C10  C  CR15  0   0.009   3.3294  -0.0216  -0.4987
 M45  C01  C  CH2   0  -0.452  -3.4839   0.3683   0.1277
 M45  C02  C  CH2   0  -0.292  -2.9633  -0.9763  -0.3745
 M45  C04  C  CR15  0   0.077  -1.0722   0.1097   0.4189
 M45  C05  C  CH2   0  -0.489  -2.2649   0.9975   0.8192
 M45  C07  C  CR5   0   0.680   1.3190   0.3369  -0.0499
 M45  N03  N  NR15  0  -0.612  -1.5777  -0.6751  -0.6943
 M45  N06  N  NH1   0  -0.686   0.0902   0.8967   0.0859
 M45  N08  N  NR15  0  -0.503   1.7079  -0.8207   0.5060
 M45  N09  N  N     0  -0.279   3.0088  -1.0598   0.2233
 M45  N11  N  N     0  -0.518   2.3346   0.8706  -0.7044
 M45  H1   H  HCR5  0   0.262   4.3232   0.1048  -0.9022
 M45  H3   H  HCH2  0   0.239  -4.3363   0.2544   0.7957
 M45  H4   H  HCH2  0   0.204  -3.0669  -1.7390   0.4108
 M45  H5   H  HCH2  0   0.235  -3.4984  -1.3379  -1.2538
 M45  H6   H  HCR5  0   0.225  -0.8032  -0.5185   1.2793
 M45  H7   H  HCH2  0   0.248  -2.1067   2.0266   0.4937
 M45  H8   H  HCH2  0   0.252  -2.3685   1.0202   1.9031
 M45  H9   H  HNR5  0   0.351  -1.0339  -1.5155  -0.8450
 M45  H11  H  HNH1  0   0.388  -0.0752   1.6480  -0.5690
 M45  H12  H  HNR5  0   0.426   1.1902  -1.4604   1.0869
 M45  H2   H  HCH2  0   0.237  -3.8071   0.9823  -0.7137

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
 M45  N09  N08  aromatic  1.353  0.020  1.353
 M45  N09  C10  aromatic  1.305  0.020  1.305
 M45  N08  C07  aromatic  1.342  0.020  1.342
 M45  C10  N11  aromatic  1.352  0.020  1.352
 M45  N03  C02  single    1.454  0.020  1.454
 M45  N03  C04  single    1.453  0.020  1.453
 M45  C02  C01  single    1.527  0.020  1.527
 M45  C07  N11  aromatic  1.321  0.020  1.321
 M45  C07  N06  single    1.357  0.020  1.357
 M45  C04  N06  single    1.443  0.020  1.443
 M45  C04  C05  single    1.540  0.020  1.540
 M45  C01  C05  single    1.536  0.020  1.536
 M45  C10  H1   single    0.930  0.020  1.080
 M45  C01  H2   single    0.970  0.020  1.090
 M45  C01  H3   single    0.970  0.020  1.090
 M45  C02  H4   single    0.970  0.020  1.090
 M45  C02  H5   single    0.970  0.020  1.090
 M45  C04  H6   single    0.970  0.020  1.090
 M45  C05  H7   single    0.970  0.020  1.090
 M45  C05  H8   single    0.970  0.020  1.090
 M45  N03  H9   single    0.890  0.020  1.040
 M45  N06  H11  single    0.890  0.020  1.040
 M45  N08  H12  single    0.860  0.020  1.020

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
 M45  H1   C10  N11  122.88  3.000
 M45  H1   C10  N09  121.74  3.000
 M45  N11  C10  N09  115.38  3.000
 M45  H3   C01  H2   107.47  3.000
 M45  H3   C01  C05  112.81  3.000
 M45  H2   C01  C05  110.60  3.000
 M45  H3   C01  C02  112.12  3.000
 M45  H2   C01  C02  110.07  3.000
 M45  C05  C01  C02  103.78  3.000
 M45  H5   C02  H4   107.43  3.000
 M45  H5   C02  N03  111.04  3.000
 M45  H4   C02  N03  112.99  3.000
 M45  H5   C02  C01  112.94  3.000
 M45  H4   C02  C01  110.11  3.000
 M45  N03  C02  C01  102.41  3.000
 M45  H6   C04  N06  107.18  3.000
 M45  H6   C04  N03  112.11  3.000
 M45  N06  C04  N03  113.46  3.000
 M45  H6   C04  C05  108.40  3.000
 M45  N06  C04  C05  111.69  3.000
 M45  N03  C04  C05  103.96  3.000
 M45  H8   C05  H7   106.93  3.000
 M45  H8   C05  C04  110.15  3.000
 M45  H7   C05  C04  110.73  3.000
 M45  H8   C05  C01  112.40  3.000
 M45  H7   C05  C01  111.54  3.000
 M45  C04  C05  C01  105.15  3.000
 M45  N11  C07  N08  109.33  3.000
 M45  N11  C07  N06  125.39  3.000
 M45  N08  C07  N06  125.23  3.000
 M45  H9   N03  C04  112.07  3.000
 M45  H9   N03  C02  111.88  3.000
 M45  C04  N03  C02  105.97  3.000
 M45  H11  N06  C07  112.96  3.000
 M45  H11  N06  C04  115.05  3.000
 M45  C07  N06  C04  121.85  3.000
 M45  H12  N08  N09  120.18  3.000
 M45  H12  N08  C07  129.62  3.000
 M45  N09  N08  C07  110.16  3.000
 M45  N08  N09  C10  102.20  3.000
 M45  C07  N11  C10  102.93  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
 M45  CONST_01  C07  N08  N09  C10    0.00   0.0  0
 M45  CONST_02  N08  C07  N11  C10    0.00   0.0  0
 M45  CONST_03  N09  C10  N11  C07    0.00   0.0  0
 M45  CONST_04  N11  C10  N09  N08    0.00   0.0  0
 M45  CONST_05  N11  C07  N08  N09    0.00   0.0  0
 M45  CONST_06  N06  C07  N11  C10  180.00   0.0  0
 M45  CONST_07  N09  N08  C07  N06  180.00   0.0  0
 M45  CONST_10  H12  N08  N09  C10  180.00   0.0  0
 M45  CONST_11  H1   C10  N11  C07  180.00   0.0  0
 M45  CONST_12  H11  N06  C07  N08  180.00   0.0  0
 M45  Var_01    C04  N03  C02  C01   44.63  30.0  1
 M45  Var_02    C04  C05  C01  C02   11.18  30.0  1
 M45  Var_03    N03  C02  C01  C05  -33.23  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 M45  chir_01  C04  N03  N06  C05  negativ

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
 M45  plan-1  C10  0.020
 M45  plan-1  C07  0.020
 M45  plan-1  N06  0.020
 M45  plan-1  N08  0.020
 M45  plan-1  N09  0.020
 M45  plan-1  N11  0.020
 M45  plan-1  H1   0.020
 M45  plan-1  H12  0.020
 M45  plan-2  C04  0.020
 M45  plan-2  C07  0.020
 M45  plan-2  N06  0.020
 M45  plan-2  H11  0.020

