# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 15:41:51 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 1,3-dimethylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)NC
#
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
 MMU  MMU  '1,3-dimethylurea         '  ligand  14  6  .  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_MMU
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
 MMU  N1    N  NH1   0  -0.670  -1.1569  -0.5939   0.0315
 MMU  N2    N  NH1   0  -0.671   1.1380  -0.6057   0.0130
 MMU  CAA   C  CH3   0  -0.502  -2.4461   0.0471  -0.0180
 MMU  CAB   C  CH3   0  -0.502   2.4341   0.0221   0.0473
 MMU  OAC   O  O     0  -0.557   0.0009   1.3519   0.0363
 MMU  CAF   C  C     0   0.721  -0.0058   0.1224   0.0264
 MMU  HN1   H  HNH1  0   0.392  -1.1245  -1.5973  -0.0171
 MMU  HN2   H  HNH1  0   0.393   1.0956  -1.6099   0.0201
 MMU  HAA   H  HCH3  0   0.225  -2.6032   0.6004  -0.9464
 MMU  HAAA  H  HCH3  0   0.243  -3.2113  -0.7215   0.0484
 MMU  HAAB  H  HCH3  0   0.229  -2.5898   0.7370   0.8149
 MMU  HAB   H  HCH3  0   0.228   2.5866   0.6957  -0.7971
 MMU  HABA  H  HCH3  0   0.226   2.5971   0.5891   0.9660
 MMU  HABB  H  HCH3  0   0.243   3.1901  -0.7567  -0.0045

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
 MMU  N1   CAA   single  1.441  0.020  1.441
 MMU  N1   CAF   single  1.356  0.020  1.356
 MMU  N2   CAB   single  1.441  0.020  1.441
 MMU  N2   CAF   single  1.356  0.020  1.356
 MMU  OAC  CAF   double  1.230  0.020  1.230
 MMU  N1   HN1   single  0.860  0.020  1.020
 MMU  N2   HN2   single  0.860  0.020  1.020
 MMU  CAA  HAA   single  0.970  0.020  1.090
 MMU  CAA  HAAA  single  0.970  0.020  1.090
 MMU  CAA  HAAB  single  0.970  0.020  1.090
 MMU  CAB  HAB   single  0.970  0.020  1.090
 MMU  CAB  HABA  single  0.970  0.020  1.090
 MMU  CAB  HABB  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
 MMU  HN1   N1   CAF   120.00  3.000
 MMU  HN1   N1   CAA   118.12  3.000
 MMU  CAF   N1   CAA   121.64  3.000
 MMU  HN2   N2   CAF   120.06  3.000
 MMU  HN2   N2   CAB   118.24  3.000
 MMU  CAF   N2   CAB   121.65  3.000
 MMU  HAAB  CAA  HAAA  107.93  3.000
 MMU  HAAB  CAA  HAA   108.04  3.000
 MMU  HAAA  CAA  HAA   108.00  3.000
 MMU  HAAB  CAA  N1    111.90  3.000
 MMU  HAAA  CAA  N1    108.26  3.000
 MMU  HAA   CAA  N1    112.54  3.000
 MMU  HABB  CAB  HABA  107.97  3.000
 MMU  HABB  CAB  HAB   107.96  3.000
 MMU  HABA  CAB  HAB   108.04  3.000
 MMU  HABB  CAB  N2    108.21  3.000
 MMU  HABA  CAB  N2    112.38  3.000
 MMU  HAB   CAB  N2    112.11  3.000
 MMU  OAC   CAF  N2    122.17  3.000
 MMU  OAC   CAF  N1    122.20  3.000
 MMU  N2    CAF  N1    115.63  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
 MMU  CONST_01  OAC  CAF  N1   CAA    0.00   0.0  0
 MMU  CONST_02  OAC  CAF  N2   CAB    0.00   0.0  0
 MMU  CONST_03  CAB  N2   CAF  N1   180.00   0.0  0
 MMU  CONST_04  CAA  N1   CAF  N2   180.00   0.0  0
 MMU  CONST_05  HN1  N1   CAF  OAC  180.00   0.0  0
 MMU  CONST_06  HN2  N2   CAF  OAC  180.00   0.0  0
 MMU  Var_01    HAA  CAA  N1   CAF   63.58  30.0  3
 MMU  Var_02    HAB  CAB  N2   CAF  -59.23  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
 MMU  plan-1  N1   0.020
 MMU  plan-1  N2   0.020
 MMU  plan-1  CAA  0.020
 MMU  plan-1  CAB  0.020
 MMU  plan-1  OAC  0.020
 MMU  plan-1  CAF  0.020
 MMU  plan-1  HN1  0.020
 MMU  plan-1  HN2  0.020

