# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:39:58 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: N-methylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(C)=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
 NML  NML  'N-methylacetamide        '  ligand  12  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 GRAND
;

data_comp_NML
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
 NML  C1   C  CH3   0  -0.773   0.9372  -0.1842   0.5072
 NML  C2   C  C     0   0.514   0.7036  -0.8753   1.8276
 NML  O2   O  O     0  -0.513   0.0277  -1.8939   1.9157
 NML  N3   N  NH1   0  -0.615   1.2853  -0.3081   2.8932
 NML  C3   C  CH3   0  -0.512   1.1592  -0.8481   4.2257
 NML  HN3  H  HNH1  0   0.404   1.8265   0.5297   2.7678
 NML  H11  H  HCH3  0   0.264   1.4518  -0.8652  -0.1709
 NML  H12  H  HCH3  0   0.263  -0.0216   0.0627   0.0518
 NML  H13  H  HCH3  0   0.247   1.5255   0.7279   0.5892
 NML  H31  H  HCH3  0   0.236   0.1231  -0.8468   4.5662
 NML  H32  H  HCH3  0   0.249   1.7421  -0.2315   4.9037
 NML  H33  H  HCH3  0   0.237   1.5354  -1.8699   4.2831

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
 NML  C1  C2   single  1.509  0.020  1.509
 NML  C1  H11  single  0.970  0.020  1.090
 NML  C1  H12  single  0.970  0.020  1.090
 NML  C1  H13  single  0.970  0.020  1.090
 NML  C2  N3   single  1.340  0.020  1.340
 NML  C2  O2   double  1.226  0.020  1.226
 NML  N3  HN3  single  0.860  0.020  1.020
 NML  N3  C3   single  1.443  0.020  1.443
 NML  C3  H31  single  0.970  0.020  1.090
 NML  C3  H32  single  0.970  0.020  1.090
 NML  C3  H33  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
 NML  H13  C1  H12  108.49  3.000
 NML  H13  C1  H11  108.37  3.000
 NML  H12  C1  H11  107.28  3.000
 NML  H13  C1  C2   113.68  3.000
 NML  H12  C1  C2   109.47  3.000
 NML  H11  C1  C2   109.35  3.000
 NML  N3   C2  O2   122.28  3.000
 NML  O2   C2  C1   121.94  3.000
 NML  N3   C2  C1   115.78  3.000
 NML  HN3  N3  C3   118.30  3.000
 NML  C3   N3  C2   122.54  3.000
 NML  HN3  N3  C2   119.16  3.000
 NML  H33  C3  H32  108.30  3.000
 NML  H33  C3  H31  108.21  3.000
 NML  H32  C3  H31  108.32  3.000
 NML  H33  C3  N3   111.66  3.000
 NML  H32  C3  N3   108.48  3.000
 NML  H31  C3  N3   111.77  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
 NML  CONST_01  C3   N3  C2  C1  180.00   0.0  0
 NML  CONST_02  C3   N3  C2  O2    0.00   0.0  0
 NML  CONST_03  HN3  N3  C2  C1    0.00   0.0  0
 NML  Var_01    H31  C3  N3  C2  -62.37  30.0  3
 NML  Var_02    H11  C1  C2  O2  -60.90  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
 NML  plan-1  C1   0.020
 NML  plan-1  C2   0.020
 NML  plan-1  O2   0.020
 NML  plan-1  N3   0.020
 NML  plan-1  C3   0.020
 NML  plan-1  HN3  0.020

