# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 04:07:25 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 3-carbamimidoyl-1,1-dimethyl-guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=N)NC(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
 MF8  MF8  3-carbamimidoyl-1,1-dimethyl-guanidine  ligand  20  9  .  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_MF8
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
 MF8  N08   N  N     0  -0.719  -2.8028  -1.0748   0.3694
 MF8  C07   C  C     0   0.553  -1.9101  -0.2070   0.0681
 MF8  N06   N  NH1   0  -0.735  -0.5488  -0.4391   0.2477
 MF8  N09   N  NH2   0  -0.823  -2.2449   0.9739  -0.5138
 MF8  C01   C  CH3   0  -0.553   1.8720  -1.5756  -0.3189
 MF8  N02   N  NT    0  -0.474   1.7269  -0.1806   0.0546
 MF8  N05   N  N     0  -0.743   0.3081   1.7064   0.0647
 MF8  C04   C  C     0   0.674   0.5147   0.4395   0.1032
 MF8  C03   C  CH3   0  -0.550   2.9263   0.6168   0.1817
 MF8  H08   H  H     0   0.319  -2.3927  -1.9231   0.7410
 MF8  H091  H  HNH2  0   0.378  -3.2208   1.2099  -0.4494
 MF8  H092  H  HNH2  0   0.404  -1.5790   1.7292  -0.3927
 MF8  H06   H  HNH1  0   0.414  -0.3361  -1.3455   0.6323
 MF8  H05   H  H     0   0.348   1.1450   2.2231  -0.1682
 MF8  H031  H  HCH3  0   0.238   3.2168   1.1018  -0.7554
 MF8  H032  H  HCH3  0   0.248   2.7983   1.3864   0.9426
 MF8  H033  H  HCH3  0   0.261   3.7477  -0.0211   0.4996
 MF8  H011  H  HCH3  0   0.241   1.7502  -2.2564   0.5283
 MF8  H012  H  HCH3  0   0.254   1.1651  -1.8601  -1.0975
 MF8  H013  H  HCH3  0   0.265   2.8706  -1.7312  -0.7197

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
 MF8  N08  C07   double  1.281  0.020  1.281
 MF8  C07  N09   single  1.358  0.020  1.358
 MF8  C07  N06   single  1.393  0.020  1.393
 MF8  N06  C04   single  1.387  0.020  1.387
 MF8  C04  N05   double  1.284  0.020  1.284
 MF8  C04  N02   single  1.362  0.020  1.362
 MF8  N02  C03   single  1.446  0.020  1.446
 MF8  N02  C01   single  1.451  0.020  1.451
 MF8  N08  H08   single  0.890  0.020  1.040
 MF8  N09  H091  single  0.890  0.020  1.040
 MF8  N09  H092  single  0.890  0.020  1.040
 MF8  N06  H06   single  0.860  0.020  1.020
 MF8  N05  H05   single  0.890  0.020  1.040
 MF8  C03  H031  single  0.970  0.020  1.090
 MF8  C03  H032  single  0.970  0.020  1.090
 MF8  C03  H033  single  0.970  0.020  1.090
 MF8  C01  H011  single  0.970  0.020  1.090
 MF8  C01  H012  single  0.970  0.020  1.090
 MF8  C01  H013  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
 MF8  H08   N08  C07   111.81  3.000
 MF8  N09   C07  N06   116.17  3.000
 MF8  N06   C07  N08   122.55  3.000
 MF8  N09   C07  N08   121.19  3.000
 MF8  H06   N06  C04   116.61  3.000
 MF8  H06   N06  C07   113.93  3.000
 MF8  C04   N06  C07   129.09  3.000
 MF8  H092  N09  H091  117.03  3.000
 MF8  H092  N09  C07   115.75  3.000
 MF8  H091  N09  C07   114.56  3.000
 MF8  H013  C01  H012  107.16  3.000
 MF8  H013  C01  H011  107.39  3.000
 MF8  H012  C01  H011  108.59  3.000
 MF8  H013  C01  N02   108.92  3.000
 MF8  H012  C01  N02   111.72  3.000
 MF8  H011  C01  N02   112.82  3.000
 MF8  C03   N02  C04   118.93  3.000
 MF8  C03   N02  C01   118.02  3.000
 MF8  C04   N02  C01   122.38  3.000
 MF8  H05   N05  C04   112.21  3.000
 MF8  N05   C04  N02   126.24  3.000
 MF8  N02   C04  N06   113.43  3.000
 MF8  N05   C04  N06   120.31  3.000
 MF8  H033  C03  H032  107.39  3.000
 MF8  H033  C03  H031  108.04  3.000
 MF8  H032  C03  H031  108.43  3.000
 MF8  H033  C03  N02   109.19  3.000
 MF8  H032  C03  N02   110.70  3.000
 MF8  H031  C03  N02   112.91  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
 MF8  CONST_01  C04   N06  C07  N08  180.00   0.0  0
 MF8  CONST_03  N02   C04  N06  C07  180.00   0.0  0
 MF8  CONST_04  C03   N02  C04  N06  180.00   0.0  0
 MF8  CONST_06  C04   N06  C07  N09    0.00   0.0  0
 MF8  CONST_08  C03   N02  C04  N05    0.00   0.0  0
 MF8  CONST_11  H06   N06  C07  N08    0.00   0.0  0
 MF8  CONST_12  H08   N08  C07  N06    0.00   0.0  0
 MF8  CONST_13  H05   N05  C04  N06  180.00   0.0  0
 MF8  Var_01    H031  C03  N02  C01   89.73  30.0  3
 MF8  Var_02    H011  C01  N02  C04  -86.24  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
 MF8  plan-1  N08   0.020
 MF8  plan-1  C07   0.020
 MF8  plan-1  N06   0.020
 MF8  plan-1  N09   0.020
 MF8  plan-1  C01   0.020
 MF8  plan-1  N02   0.020
 MF8  plan-1  N05   0.020
 MF8  plan-1  C04   0.020
 MF8  plan-1  C03   0.020
 MF8  plan-1  H08   0.020
 MF8  plan-1  H091  0.020
 MF8  plan-1  H092  0.020
 MF8  plan-1  H06   0.020
 MF8  plan-1  H05   0.020

