# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 16:56:34 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: ~{N}-(4-chlorophenyl)-2-cyano-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(NC(=O)CC#N)cc1
#
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
 ELN  ELN  ~{N}-(4-chlorophenyl)-2-cyano-ethanamide  ligand  20  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ELN
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
 ELN  C10  C   CH2   0  -0.689   3.6853   0.8106   0.0738
 ELN  N12  N   NS    0  -0.258   5.7329  -0.7818   0.2249
 ELN  C01  C   CR16  0  -0.314  -0.5517  -0.7793   0.2648
 ELN  C02  C   CR16  0  -0.200  -1.9204  -1.0081   0.2755
 ELN  C03  C   CR6   0  -0.056  -2.8048   0.0421   0.1033
 ELN  C04  C   CR16  0  -0.201  -2.3341   1.3326  -0.0824
 ELN  C05  C   CR16  0  -0.348  -0.9708   1.5612  -0.0938
 ELN  C06  C   CR6   0   0.386  -0.0636   0.5139   0.0791
 ELN  C08  C   C     0   0.570   2.3709   0.0416   0.1489
 ELN  C11  C   CSP   0   0.145   4.8193  -0.0881   0.1585
 ELN  N07  N   NH1   0  -0.748   1.2939   0.8512   0.0549
 ELN  O09  O   O     0  -0.441   2.3414  -1.1633   0.2792
 ELN  H1   H   HCH2  0   0.354   3.7470   1.3747  -0.8606
 ELN  H2   H   HCH2  0   0.355   3.7495   1.5391   0.8865
 ELN  H3   H   HCR6  0   0.293   0.1136  -1.6154   0.4010
 ELN  H4   H   HCR6  0   0.283  -2.2865  -2.0154   0.4215
 ELN  H5   H   HCR6  0   0.285  -3.0191   2.1580  -0.2185
 ELN  H6   H   HCR6  0   0.284  -0.6094   2.5717  -0.2421
 ELN  H7   H   HNH1  0   0.431   1.4808   1.8370  -0.0598
 ELN  CL1  CL  CL    0  -0.131  -4.5121  -0.2548   0.1196

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
 ELN  N12  C11  triple    1.149  0.020  1.149
 ELN  C11  C10  single    1.449  0.020  1.449
 ELN  C10  C08  single    1.525  0.020  1.525
 ELN  O09  C08  double    1.212  0.020  1.212
 ELN  C08  N07  single    1.351  0.020  1.351
 ELN  N07  C06  single    1.399  0.020  1.399
 ELN  C01  C06  aromatic  1.395  0.020  1.395
 ELN  C01  C02  aromatic  1.388  0.020  1.388
 ELN  C06  C05  aromatic  1.396  0.020  1.396
 ELN  C02  C03  aromatic  1.384  0.020  1.384
 ELN  C05  C04  aromatic  1.382  0.020  1.382
 ELN  C03  C04  aromatic  1.386  0.020  1.386
 ELN  C03  CL1  single    1.733  0.020  1.733
 ELN  C10  H1   single    0.970  0.020  1.090
 ELN  C10  H2   single    0.970  0.020  1.090
 ELN  C01  H3   single    0.930  0.020  1.080
 ELN  C02  H4   single    0.930  0.020  1.080
 ELN  C04  H5   single    0.930  0.020  1.080
 ELN  C05  H6   single    0.930  0.020  1.080
 ELN  N07  H7   single    0.860  0.020  1.020

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
 ELN  H2   C10  H1   106.76  3.000
 ELN  H2   C10  C11  108.89  3.000
 ELN  H1   C10  C11  109.01  3.000
 ELN  H2   C10  C08  110.49  3.000
 ELN  H1   C10  C08  110.55  3.000
 ELN  C11  C10  C08  111.03  3.000
 ELN  H3   C01  C06  121.36  3.000
 ELN  H3   C01  C02  118.70  3.000
 ELN  C06  C01  C02  119.94  3.000
 ELN  H4   C02  C03  120.48  3.000
 ELN  H4   C02  C01  119.23  3.000
 ELN  C03  C02  C01  120.28  3.000
 ELN  CL1  C03  C04  119.69  3.000
 ELN  CL1  C03  C02  119.90  3.000
 ELN  C04  C03  C02  120.41  3.000
 ELN  H5   C04  C05  119.83  3.000
 ELN  H5   C04  C03  120.83  3.000
 ELN  C05  C04  C03  119.34  3.000
 ELN  H6   C05  C06  119.99  3.000
 ELN  H6   C05  C04  118.97  3.000
 ELN  C06  C05  C04  121.04  3.000
 ELN  N07  C06  C05  116.58  3.000
 ELN  C05  C06  C01  118.99  3.000
 ELN  N07  C06  C01  124.43  3.000
 ELN  O09  C08  N07  125.72  3.000
 ELN  N07  C08  C10  112.44  3.000
 ELN  O09  C08  C10  121.84  3.000
 ELN  N12  C11  C10  180.00  3.000
 ELN  H7   N07  C08  116.45  3.000
 ELN  H7   N07  C06  114.63  3.000
 ELN  C08  N07  C06  128.91  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
 ELN  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 ELN  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 ELN  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 ELN  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 ELN  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 ELN  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 ELN  CONST_07  CL1  C03  C02  C01   180.00   0.0  0
 ELN  CONST_08  N07  C06  C01  C02   180.00   0.0  0
 ELN  CONST_09  N07  C06  C05  C04   180.00   0.0  0
 ELN  CONST_10  CL1  C03  C04  C05   180.00   0.0  0
 ELN  CONST_11  H6   C05  C06  C01   180.00   0.0  0
 ELN  CONST_12  H5   C04  C03  C02   180.00   0.0  0
 ELN  CONST_13  H3   C01  C02  C03   180.00   0.0  0
 ELN  CONST_14  H4   C02  C03  C04   180.00   0.0  0
 ELN  CONST_15  C08  N07  C06  C01     0.00   0.0  0
 ELN  CONST_16  C08  N07  C06  C05   180.00   0.0  0
 ELN  CONST_17  H7   N07  C06  C01   180.00   0.0  0
 ELN  CONST_18  C06  N07  C08  C10   180.00   0.0  0
 ELN  CONST_19  O09  C08  N07  C06     0.00   0.0  0
 ELN  Var_01    C08  C10  C11  N12  -177.37  30.0  3
 ELN  Var_02    O09  C08  C10  C11     0.83  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
 ELN  plan-1  C01  0.020
 ELN  plan-1  C02  0.020
 ELN  plan-1  C03  0.020
 ELN  plan-1  C04  0.020
 ELN  plan-1  C05  0.020
 ELN  plan-1  C06  0.020
 ELN  plan-1  N07  0.020
 ELN  plan-1  H3   0.020
 ELN  plan-1  H4   0.020
 ELN  plan-1  H5   0.020
 ELN  plan-1  H6   0.020
 ELN  plan-1  CL1  0.020
 ELN  plan-2  C10  0.020
 ELN  plan-2  C06  0.020
 ELN  plan-2  C08  0.020
 ELN  plan-2  N07  0.020
 ELN  plan-2  O09  0.020
 ELN  plan-2  H7   0.020

