# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:54:19 2020
#   Inital geometry file: a 32 line input string
#   Ligand name: 1-methylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(N)=O
#
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
 NMU  NMU  '1-methylurea             '  ligand  11  5  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NMU
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
 NMU  C1    C  C     0   0.655  -0.4811  -0.0903   0.0127
 NMU  O2    O  O     0  -0.547  -0.4480  -1.3161  -0.0436
 NMU  N3    N  NH2   0  -0.842  -1.6491   0.6036   0.1556
 NMU  N4    N  NH1   0  -0.646   0.6401   0.6664  -0.0287
 NMU  C5    C  CH3   0  -0.501   1.9534   0.0723  -0.0156
 NMU  HN31  H  HNH2  0   0.390  -1.6771   1.5877  -0.0530
 NMU  HN32  H  HNH2  0   0.391  -2.4933   0.1042  -0.0681
 NMU  HN4   H  HNH1  0   0.395   0.5731   1.6588   0.1168
 NMU  H51   H  HCH3  0   0.244   2.6882   0.8684  -0.0976
 NMU  H52   H  HCH3  0   0.227   2.1544  -0.4821   0.9037
 NMU  H53   H  HCH3  0   0.233   2.0968  -0.6044  -0.8578

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
 NMU  C1  O2    double  1.227  0.020  1.227
 NMU  C1  N3    single  1.366  0.020  1.366
 NMU  C1  N4    single  1.353  0.020  1.353
 NMU  N3  HN31  single  0.890  0.020  1.040
 NMU  N3  HN32  single  0.890  0.020  1.040
 NMU  N4  C5    single  1.442  0.020  1.442
 NMU  N4  HN4   single  0.860  0.020  1.020
 NMU  C5  H51   single  0.970  0.020  1.090
 NMU  C5  H52   single  0.970  0.020  1.090
 NMU  C5  H53   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
 NMU  N4    C1  N3    115.31  3.000
 NMU  N4    C1  O2    122.32  3.000
 NMU  N3    C1  O2    122.35  3.000
 NMU  HN32  N3  HN31  114.58  3.000
 NMU  HN32  N3  C1    116.23  3.000
 NMU  HN31  N3  C1    119.92  3.000
 NMU  HN4   N4  C5    117.79  3.000
 NMU  HN4   N4  C1    119.50  3.000
 NMU  C5    N4  C1    121.61  3.000
 NMU  H53   C5  H52   108.12  3.000
 NMU  H53   C5  H51   107.92  3.000
 NMU  H52   C5  H51   108.12  3.000
 NMU  H53   C5  N4    111.63  3.000
 NMU  H52   C5  N4    112.62  3.000
 NMU  H51   C5  N4    108.27  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
 NMU  CONST_01  C5   N4  C1  O2    0.00   0.0  0
 NMU  CONST_02  C5   N4  C1  N3  180.00   0.0  0
 NMU  CONST_05  HN4  N4  C1  O2  180.00   0.0  0
 NMU  Var_01    H51  C5  N4  C1  177.65  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
 NMU  plan-1  C1    0.020
 NMU  plan-1  O2    0.020
 NMU  plan-1  N3    0.020
 NMU  plan-1  N4    0.020
 NMU  plan-1  C5    0.020
 NMU  plan-1  HN31  0.020
 NMU  plan-1  HN32  0.020
 NMU  plan-1  HN4   0.020

