# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 02:22:27 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: N-(2-chloroethyl)formamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClCCNC=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
 CEC  CEC  N-(2-chloroethyl)formamide  ligand  12  6  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CEC
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
 CEC  C1   C   C1    0   0.212   2.4477  -0.3741  -0.4099
 CEC  O1   O   O     0  -0.371   2.4765   0.3908  -1.3570
 CEC  N1   N   NH1   0  -0.628   1.4262  -0.5313   0.4444
 CEC  C2   C   CH2   0  -0.236   0.1628   0.1527   0.3572
 CEC  C3   C   CH2   0  -0.516  -0.8915  -0.7425  -0.2817
 CEC  CL1  CL  CL    0  -0.191  -2.4760   0.1145  -0.2851
 CEC  H11  H   H     0   0.197   3.2937  -1.0261  -0.1497
 CEC  HN1  H   HNH1  0   0.390   1.5315  -1.2285   1.1635
 CEC  H21  H   HCH2  0   0.258   0.2847   1.0508  -0.2451
 CEC  H22  H   HCH2  0   0.228  -0.1637   0.4550   1.3521
 CEC  H31  H   HCH2  0   0.331  -1.0339  -1.6728   0.2670
 CEC  H32  H   HCH2  0   0.328  -0.6454  -0.9724  -1.3163

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
 CEC  C1  O1   double  1.218  0.020  1.218
 CEC  C1  N1   single  1.341  0.020  1.341
 CEC  C1  H11  single  0.930  0.020  1.080
 CEC  N1  C2   single  1.439  0.020  1.439
 CEC  N1  HN1  single  0.860  0.020  1.020
 CEC  C2  C3   single  1.524  0.020  1.524
 CEC  C2  H21  single  0.970  0.020  1.090
 CEC  C2  H22  single  0.970  0.020  1.090
 CEC  C3  CL1  single  1.801  0.020  1.801
 CEC  C3  H31  single  0.970  0.020  1.090
 CEC  C3  H32  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
 CEC  H11  C1  N1   111.47  3.000
 CEC  H11  C1  O1   122.57  3.000
 CEC  N1   C1  O1   125.96  3.000
 CEC  HN1  N1  C2   117.65  3.000
 CEC  HN1  N1  C1   117.15  3.000
 CEC  C2   N1  C1   125.06  3.000
 CEC  H22  C2  H21  108.06  3.000
 CEC  H22  C2  C3   109.78  3.000
 CEC  H21  C2  C3   109.29  3.000
 CEC  H22  C2  N1   109.84  3.000
 CEC  H21  C2  N1   109.11  3.000
 CEC  C3   C2  N1   110.71  3.000
 CEC  H32  C3  H31  109.15  3.000
 CEC  H32  C3  CL1  107.32  3.000
 CEC  H31  C3  CL1  106.99  3.000
 CEC  H32  C3  C2   111.50  3.000
 CEC  H31  C3  C2   112.39  3.000
 CEC  CL1  C3  C2   109.26  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
 CEC  CONST_01  C2   N1  C1  O1    0.00   0.0  0
 CEC  CONST_02  HN1  N1  C1  O1  180.00   0.0  0
 CEC  Var_01    C3   C2  N1  C1   99.45  30.0  3
 CEC  Var_02    CL1  C3  C2  N1  176.76  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
 CEC  plan-1  C1   0.020
 CEC  plan-1  O1   0.020
 CEC  plan-1  N1   0.020
 CEC  plan-1  C2   0.020
 CEC  plan-1  H11  0.020
 CEC  plan-1  HN1  0.020

