# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 17:16:07 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: ethyl methylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=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
 EMB  EMB  'ethyl methylcarbamate    '  ligand  16  7  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EMB
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
 EMB  C1   C  CH3   0  -0.690  -0.4223  -0.0023   3.0379
 EMB  C2   C  CH2   0  -0.170   0.4829  -0.0242   1.8292
 EMB  O1   O  O2    0  -0.485  -0.3498  -0.0242   0.6656
 EMB  C3   C  C     0   0.748   0.2565  -0.0243  -0.5260
 EMB  O2   O  O     0  -0.529   1.4635  -0.0170  -0.6765
 EMB  N1   N  NH1   0  -0.653  -0.6347  -0.0373  -1.5282
 EMB  C4   C  CH3   0  -0.509  -0.2216  -0.0225  -2.9102
 EMB  H13  H  HCH3  0   0.234  -1.0717  -0.8771   3.0683
 EMB  H12  H  HCH3  0   0.237   0.1853  -0.0065   3.9424
 EMB  H11  H  HCH3  0   0.234  -1.0421   0.8942   3.0570
 EMB  H22  H  HCH2  0   0.228   1.1370   0.8502   1.8238
 EMB  H21  H  HCH2  0   0.228   1.1149  -0.9150   1.8378
 EMB  H1   H  HNH1  0   0.403  -1.6178  -0.0260  -1.3152
 EMB  H43  H  HCH3  0   0.251  -1.1077  -0.1217  -3.5304
 EMB  H42  H  HCH3  0   0.235   0.2800   0.9080  -3.1805
 EMB  H41  H  HCH3  0   0.237   0.4477  -0.8516  -3.1402

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
 EMB  C1  C2   single  1.510  0.020  1.510
 EMB  C1  H13  single  0.970  0.020  1.090
 EMB  C1  H12  single  0.970  0.020  1.090
 EMB  C1  H11  single  0.970  0.020  1.090
 EMB  C2  O1   single  1.431  0.020  1.431
 EMB  C2  H22  single  0.970  0.020  1.090
 EMB  C2  H21  single  0.970  0.020  1.090
 EMB  O1  C3   single  1.337  0.020  1.337
 EMB  C3  O2   double  1.216  0.020  1.216
 EMB  C3  N1   single  1.341  0.020  1.341
 EMB  N1  C4   single  1.443  0.020  1.443
 EMB  N1  H1   single  0.860  0.020  1.020
 EMB  C4  H43  single  0.970  0.020  1.090
 EMB  C4  H42  single  0.970  0.020  1.090
 EMB  C4  H41  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
 EMB  H11  C1  H12  107.80  3.000
 EMB  H11  C1  H13  108.72  3.000
 EMB  H12  C1  H13  107.82  3.000
 EMB  H11  C1  C2   111.52  3.000
 EMB  H12  C1  C2   109.27  3.000
 EMB  H13  C1  C2   111.58  3.000
 EMB  H21  C2  H22  107.84  3.000
 EMB  H21  C2  O1   110.07  3.000
 EMB  H22  C2  O1   110.15  3.000
 EMB  H21  C2  C1   110.63  3.000
 EMB  H22  C2  C1   110.57  3.000
 EMB  O1   C2  C1   107.58  3.000
 EMB  C3   O1  C2   117.44  3.000
 EMB  N1   C3  O2   124.54  3.000
 EMB  N1   C3  O1   111.39  3.000
 EMB  O2   C3  O1   124.08  3.000
 EMB  H1   N1  C4   118.85  3.000
 EMB  H1   N1  C3   119.41  3.000
 EMB  C4   N1  C3   121.70  3.000
 EMB  H41  C4  H42  108.31  3.000
 EMB  H41  C4  H43  108.12  3.000
 EMB  H42  C4  H43  108.15  3.000
 EMB  H41  C4  N1   111.73  3.000
 EMB  H42  C4  N1   112.19  3.000
 EMB  H43  C4  N1   108.21  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
 EMB  Var_01  O2   C3  O1  C2   -0.42  30.0  3
 EMB  Var_02  C4   N1  C3  O1  179.18  30.0  2
 EMB  Var_03  H13  C1  C2  O1   60.61  30.0  3
 EMB  Var_04  H22  C2  O1  C3   58.54  30.0  1
 EMB  Var_05  H43  C4  N1  C3  175.31  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
 EMB  plan-1  O1  0.020
 EMB  plan-1  C3  0.020
 EMB  plan-1  O2  0.020
 EMB  plan-1  N1  0.020

