# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 23:17:45 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: 1-(1-ethyl-1H-pyrazol-5-yl)-N-methylmethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1nccc1CNC
#
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
 LM6  LM6  "1-(1-ethyl-1H-pyrazol-5-yl)-N-methylmethanamine"
  ligand  23  10  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LM6
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
 LM6  N1   N  NR5   0  -0.313  87.0447  -5.5044  88.2027
 LM6  N3   N  NH1   0  -0.575  85.8691  -2.5386  89.0752
 LM6  C4   C  CR15  0  -0.530  86.2523  -5.8252  90.2096
 LM6  C5   C  CR5   0   0.416  86.1370  -5.0313  89.0871
 LM6  C6   C  CH2   0  -0.410  85.2630  -3.8370  88.8382
 LM6  C7   C  CH3   0  -0.518  86.3290  -2.3376  90.4338
 LM6  C1   C  CH3   0  -0.658  86.4151  -5.9336  85.8578
 LM6  C2   C  CH2   0  -0.317  87.2427  -5.1034  86.8239
 LM6  N2   N  N     0  -0.288  87.7191  -6.5527  88.6711
 LM6  C3   C  CR15  0  -0.066  87.2529  -6.7538  89.8899
 LM6  H1   H  HNH1  0   0.349  86.6319  -2.3844  88.4289
 LM6  H3   H  HCR5  0   0.257  85.6922  -5.7359  91.1263
 LM6  H4   H  HCH2  0   0.260  84.8773  -3.8552  87.8159
 LM6  H5   H  HCH2  0   0.254  84.3925  -3.9257  89.4923
 LM6  H6   H  HCH3  0   0.233  86.7292  -1.3288  90.5344
 LM6  H7   H  HCH3  0   0.221  85.4851  -2.4277  91.1209
 LM6  H8   H  HCH3  0   0.201  87.1013  -3.0400  90.7714
 LM6  H9   H  HCH3  0   0.238  86.6148  -5.6207  84.8332
 LM6  H10  H  HCH3  0   0.235  86.6601  -6.9918  85.9427
 LM6  H11  H  HCH3  0   0.234  85.3484  -5.8105  86.0462
 LM6  H12  H  HCH2  0   0.265  88.3056  -5.2003  86.6068
 LM6  H13  H  HCH2  0   0.258  86.9955  -4.0472  86.7280
 LM6  H14  H  HCR5  0   0.252  87.6506  -7.5514  90.4996

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
 LM6  C1  C2   single    1.519  0.020  1.519
 LM6  C2  N1   single    1.450  0.020  1.450
 LM6  N1  N2   aromatic  1.332  0.020  1.332
 LM6  N1  C5   aromatic  1.353  0.020  1.353
 LM6  N2  C3   aromatic  1.320  0.020  1.320
 LM6  C6  C5   single    1.501  0.020  1.501
 LM6  C6  N3   single    1.452  0.020  1.452
 LM6  C5  C4   aromatic  1.380  0.020  1.380
 LM6  N3  C7   single    1.448  0.020  1.448
 LM6  C3  C4   aromatic  1.402  0.020  1.402
 LM6  N3  H1   single    0.890  0.020  1.040
 LM6  C4  H3   single    0.930  0.020  1.080
 LM6  C6  H4   single    0.970  0.020  1.090
 LM6  C6  H5   single    0.970  0.020  1.090
 LM6  C7  H6   single    0.970  0.020  1.090
 LM6  C7  H7   single    0.970  0.020  1.090
 LM6  C7  H8   single    0.970  0.020  1.090
 LM6  C1  H9   single    0.970  0.020  1.090
 LM6  C1  H10  single    0.970  0.020  1.090
 LM6  C1  H11  single    0.970  0.020  1.090
 LM6  C2  H12  single    0.970  0.020  1.090
 LM6  C2  H13  single    0.970  0.020  1.090
 LM6  C3  H14  single    0.930  0.020  1.080

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
 LM6  N2   N1  C2   118.89  3.000
 LM6  N2   N1  C5   112.66  3.000
 LM6  C2   N1  C5   128.08  3.000
 LM6  H1   N3  C7   109.80  3.000
 LM6  H1   N3  C6   110.29  3.000
 LM6  C7   N3  C6   114.18  3.000
 LM6  H3   C4  C3   128.29  3.000
 LM6  H3   C4  C5   126.92  3.000
 LM6  C3   C4  C5   104.79  3.000
 LM6  C6   C5  C4   129.91  3.000
 LM6  C4   C5  N1   105.93  3.000
 LM6  C6   C5  N1   124.10  3.000
 LM6  H5   C6  H4   106.11  3.000
 LM6  H5   C6  C5   107.47  3.000
 LM6  H4   C6  C5   110.33  3.000
 LM6  H5   C6  N3   107.90  3.000
 LM6  H4   C6  N3   108.35  3.000
 LM6  C5   C6  N3   116.19  3.000
 LM6  H8   C7  H7   107.31  3.000
 LM6  H8   C7  H6   107.80  3.000
 LM6  H7   C7  H6   107.59  3.000
 LM6  H8   C7  N3   115.04  3.000
 LM6  H7   C7  N3   109.47  3.000
 LM6  H6   C7  N3   109.37  3.000
 LM6  H11  C1  H10  108.43  3.000
 LM6  H11  C1  H9   108.03  3.000
 LM6  H10  C1  H9   108.11  3.000
 LM6  H11  C1  C2   111.19  3.000
 LM6  H10  C1  C2   111.02  3.000
 LM6  H9   C1  C2   109.95  3.000
 LM6  H13  C2  H12  106.88  3.000
 LM6  H13  C2  C1   110.51  3.000
 LM6  H12  C2  C1   110.87  3.000
 LM6  H13  C2  N1   108.73  3.000
 LM6  H12  C2  N1   107.36  3.000
 LM6  C1   C2  N1   112.29  3.000
 LM6  C3   N2  N1   105.41  3.000
 LM6  H14  C3  N2   120.25  3.000
 LM6  H14  C3  C4   128.55  3.000
 LM6  N2   C3  C4   111.20  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
 LM6  CONST_01  C4   C3  N2  N1     0.00   0.0  0
 LM6  CONST_02  C3   C4  C5  N1     0.00   0.0  0
 LM6  CONST_03  N2   N1  C5  C4     0.00   0.0  0
 LM6  CONST_04  C3   N2  N1  C5     0.00   0.0  0
 LM6  CONST_05  N2   C3  C4  C5     0.00   0.0  0
 LM6  CONST_06  C2   N1  C5  C4   180.00   0.0  0
 LM6  CONST_07  N2   N1  C5  C6   180.00   0.0  0
 LM6  CONST_08  C3   C4  C5  C6   180.00   0.0  0
 LM6  CONST_09  C3   N2  N1  C2   180.00   0.0  0
 LM6  CONST_10  H14  C3  N2  N1   180.00   0.0  0
 LM6  CONST_11  H3   C4  C5  N1   180.00   0.0  0
 LM6  CONST_12  H14  C3  C4  C5   180.00   0.0  0
 LM6  CONST_13  H3   C4  C3  N2   180.00   0.0  0
 LM6  Var_01    N3   C6  C5  N1   -81.63  30.0  2
 LM6  Var_02    C4   C5  C6  N3    95.31  30.0  2
 LM6  Var_03    C1   C2  N1  C5   -90.59  30.0  1
 LM6  Var_04    N2   N1  C2  C1    81.92  30.0  2
 LM6  Var_05    H4   C6  C5  N1    42.17  30.0  2
 LM6  Var_06    H5   C6  C5  N1   157.44  30.0  2
 LM6  Var_07    H4   C6  C5  C4  -140.89  30.0  2
 LM6  Var_08    H5   C6  C5  C4   -25.61  30.0  2
 LM6  Var_09    H12  C2  N1  C5   147.31  30.0  1
 LM6  Var_10    H13  C2  N1  C5    32.02  30.0  1
 LM6  Var_11    H12  C2  N1  N2   -40.19  30.0  1
 LM6  Var_12    H13  C2  N1  N2  -155.48  30.0  1
 LM6  Var_13    C7   N3  C6  C5   -59.88  30.0  3
 LM6  Var_14    H9   C1  C2  N1  -178.33  30.0  3
 LM6  Var_15    H10  C1  C2  N1   -58.74  30.0  3
 LM6  Var_16    H11  C1  C2  N1    62.08  30.0  3
 LM6  Var_17    H1   N3  C6  C5    64.30  30.0  3
 LM6  Var_18    H6   C7  N3  C6  -177.63  30.0  3
 LM6  Var_19    H7   C7  N3  C6   -59.98  30.0  3
 LM6  Var_20    H8   C7  N3  C6    60.92  30.0  3
 LM6  Var_21    H4   C6  N3  C7   175.30  30.0  1
 LM6  Var_22    H5   C6  N3  C7    60.82  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
 LM6  plan-1  N1   0.020
 LM6  plan-1  C4   0.020
 LM6  plan-1  C5   0.020
 LM6  plan-1  C6   0.020
 LM6  plan-1  C2   0.020
 LM6  plan-1  N2   0.020
 LM6  plan-1  C3   0.020
 LM6  plan-1  H3   0.020
 LM6  plan-1  H14  0.020

