# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 02:59:35 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: methyl ethylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)OC
#
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
 MEC  MEC  'methyl ethylcarbamate    '  ligand  16  7  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MEC
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
 MEC  C2   C  CH3   0  -0.414  -0.1809   0.0266  -2.8539
 MEC  O1   O  O2    0  -0.483  -0.6582  -0.0344  -1.5153
 MEC  C3   C  C     0   0.749   0.2606   0.0071  -0.5427
 MEC  O2   O  O     0  -0.527   1.4562   0.0966  -0.7441
 MEC  N1   N  NH1   0  -0.657  -0.3115  -0.0537   0.6690
 MEC  C4   C  CH2   0  -0.258   0.4684  -0.0951   1.8898
 MEC  C5   C  CH3   0  -0.700  -0.4440   0.0101   3.0968
 MEC  H23  H  HCH3  0   0.232   0.5119  -0.7849  -3.0770
 MEC  H22  H  HCH3  0   0.246  -1.0587  -0.0719  -3.4867
 MEC  H21  H  HCH3  0   0.232   0.3057   0.9789  -3.0673
 MEC  H1   H  HNH1  0   0.399  -1.3072  -0.1957   0.7312
 MEC  H42  H  HCH2  0   0.236   1.1825   0.7301   1.8944
 MEC  H41  H  HCH2  0   0.231   1.0498  -1.0202   1.9419
 MEC  H53  H  HCH3  0   0.246   0.1443  -0.0237   4.0128
 MEC  H52  H  HCH3  0   0.235  -1.0023   0.9468   3.0906
 MEC  H51  H  HCH3  0   0.234  -1.1583  -0.8138   3.1304

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
 MEC  C2  O1   single  1.422  0.020  1.422
 MEC  C2  H23  single  0.970  0.020  1.090
 MEC  C2  H22  single  0.970  0.020  1.090
 MEC  C2  H21  single  0.970  0.020  1.090
 MEC  O1  C3   single  1.339  0.020  1.339
 MEC  C3  O2   double  1.216  0.020  1.216
 MEC  C3  N1   single  1.341  0.020  1.341
 MEC  N1  C4   single  1.449  0.020  1.449
 MEC  N1  H1   single  0.860  0.020  1.020
 MEC  C4  C5   single  1.517  0.020  1.517
 MEC  C4  H42  single  0.970  0.020  1.090
 MEC  C4  H41  single  0.970  0.020  1.090
 MEC  C5  H53  single  0.970  0.020  1.090
 MEC  C5  H52  single  0.970  0.020  1.090
 MEC  C5  H51  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
 MEC  H21  C2  H22  109.01  3.000
 MEC  H21  C2  H23  109.05  3.000
 MEC  H22  C2  H23  109.08  3.000
 MEC  H21  C2  O1   111.80  3.000
 MEC  H22  C2  O1   105.85  3.000
 MEC  H23  C2  O1   111.96  3.000
 MEC  C3   O1  C2   116.89  3.000
 MEC  N1   C3  O2   124.92  3.000
 MEC  N1   C3  O1   111.24  3.000
 MEC  O2   C3  O1   123.84  3.000
 MEC  H1   N1  C4   118.41  3.000
 MEC  H1   N1  C3   118.92  3.000
 MEC  C4   N1  C3   122.19  3.000
 MEC  H41  C4  H42  106.95  3.000
 MEC  H41  C4  C5   109.90  3.000
 MEC  H42  C4  C5   109.74  3.000
 MEC  H41  C4  N1   110.51  3.000
 MEC  H42  C4  N1   109.52  3.000
 MEC  C5   C4  N1   110.16  3.000
 MEC  H51  C5  H52  108.28  3.000
 MEC  H51  C5  H53  107.72  3.000
 MEC  H52  C5  H53  107.94  3.000
 MEC  H51  C5  C4   111.47  3.000
 MEC  H52  C5  C4   111.29  3.000
 MEC  H53  C5  C4   110.01  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
 MEC  Var_01  O2   C3  O1  C2    0.24  30.0  3
 MEC  Var_02  C4   N1  C3  O1  176.79  30.0  2
 MEC  Var_03  C5   C4  N1  C3  173.12  30.0  3
 MEC  Var_04  H23  C2  O1  C3   58.39  30.0  3
 MEC  Var_05  H53  C5  C4  N1  179.86  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
 MEC  plan-1  O1  0.020
 MEC  plan-1  C3  0.020
 MEC  plan-1  O2  0.020
 MEC  plan-1  N1  0.020

