# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 06:02:51 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 1-methylguanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(N)=N
#
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
 MGX  MGX  '1-methylguanidine        '  ligand  12  5  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MGX
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
 MGX  CD    C  CH3   0  -0.526   1.9179  -0.0405   0.1032
 MGX  NE    N  NH1   0  -0.620   0.6690   0.6149  -0.2132
 MGX  CZ    C  C     0   0.516  -0.5560   0.0378  -0.0088
 MGX  NH1   N  NH2   0  -0.825  -0.5501  -1.3374   0.0331
 MGX  NH2   N  N     0  -0.722  -1.5861   0.7887   0.1511
 MGX  HD1   H  HCH3  0   0.227   1.9755  -0.4008   1.1343
 MGX  HD2   H  HCH3  0   0.230   2.1171  -0.8817  -0.5624
 MGX  HD3   H  HCH3  0   0.255   2.7229   0.6741  -0.0492
 MGX  HNE   H  HNH1  0   0.379   0.6550   1.6103  -0.0641
 MGX  HH11  H  HNH2  0   0.388  -1.4535  -1.7712  -0.0671
 MGX  HH12  H  HNH2  0   0.386   0.1542  -1.8149  -0.5070
 MGX  HNH2  H  H     0   0.312  -2.4298   0.2310   0.2074

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
 MGX  CD   NE    single  1.446  0.020  1.446
 MGX  CD   HD1   single  0.970  0.020  1.090
 MGX  CD   HD2   single  0.970  0.020  1.090
 MGX  CD   HD3   single  0.970  0.020  1.090
 MGX  NE   CZ    single  1.369  0.020  1.369
 MGX  NE   HNE   single  0.890  0.020  1.040
 MGX  CZ   NH1   single  1.376  0.020  1.376
 MGX  CZ   NH2   double  1.285  0.020  1.285
 MGX  NH1  HH11  single  0.890  0.020  1.040
 MGX  NH1  HH12  single  0.890  0.020  1.040
 MGX  NH2  HNH2  single  0.890  0.020  1.040

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
 MGX  HD3   CD   HD2   106.63  3.000
 MGX  HD3   CD   HD1   108.04  3.000
 MGX  HD2   CD   HD1   108.15  3.000
 MGX  HD3   CD   NE    108.12  3.000
 MGX  HD2   CD   NE    111.95  3.000
 MGX  HD1   CD   NE    113.65  3.000
 MGX  HNE   NE   CZ    112.47  3.000
 MGX  HNE   NE   CD    115.34  3.000
 MGX  CZ    NE   CD    123.31  3.000
 MGX  NH2   CZ   NH1   125.72  3.000
 MGX  NH2   CZ   NE    119.31  3.000
 MGX  NH1   CZ   NE    114.96  3.000
 MGX  HH12  NH1  HH11  111.68  3.000
 MGX  HH12  NH1  CZ    117.40  3.000
 MGX  HH11  NH1  CZ    115.07  3.000
 MGX  HNH2  NH2  CZ    110.67  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
 MGX  CONST_05  HNH2  NH2  CZ  NE   180.00   0.0  0
 MGX  CONST_06  HNE   NE   CZ  NH1  180.00   0.0  0
 MGX  Var_01    HD1   CD   NE  CZ   -53.74  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
 MGX  plan-1  CD    0.020
 MGX  plan-1  NE    0.020
 MGX  plan-1  CZ    0.020
 MGX  plan-1  NH1   0.020
 MGX  plan-1  NH2   0.020
 MGX  plan-1  HNE   0.020
 MGX  plan-1  HH11  0.020
 MGX  plan-1  HH12  0.020
 MGX  plan-1  HNH2  0.020

