# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:40:24 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: N-(3-cyanophenyl)-2-methylpropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C(=O)Nc1cccc(c1)C#N
#
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
 WL4  WL4  N-(3-cyanophenyl)-2-methylpropanamide  ligand  26  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WL4
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
 WL4  C10  C  CR16  0  -0.260  -35.3132  21.8606  -1.8774
 WL4  C01  C  CH3   0  -0.648  -28.8081  23.5226   1.7686
 WL4  C02  C  CH1   0  -0.396  -29.2525  22.9186   0.4434
 WL4  C03  C  CH3   0  -0.647  -28.4272  21.6757   0.0966
 WL4  C04  C  C     0   0.566  -30.7198  22.5318   0.4880
 WL4  C07  C  CR6   0   0.400  -32.6965  22.4292  -1.0219
 WL4  C08  C  CR16  0  -0.293  -33.6825  22.0600  -0.1030
 WL4  C09  C  CR16  0  -0.236  -34.9701  21.7806  -0.5398
 WL4  C11  C  CR6   0   0.023  -34.3269  22.2325  -2.7890
 WL4  C12  C  CSP   0   0.059  -34.6455  22.3245  -4.1783
 WL4  C14  C  CR16  0  -0.347  -33.0309  22.5128  -2.3727
 WL4  N06  N  NH1   0  -0.750  -31.3831  22.7488  -0.6818
 WL4  N13  N  NS    0  -0.249  -34.9056  22.3933  -5.2985
 WL4  O05  O  O     0  -0.462  -31.2366  22.0385   1.4730
 WL4  H1   H  HCR6  0   0.281  -36.3181  21.6429  -2.2105
 WL4  H2   H  HCH3  0   0.237  -29.3892  24.4081   2.0279
 WL4  H3   H  HCH3  0   0.228  -28.9032  22.8038   2.5822
 WL4  H4   H  HCH3  0   0.236  -27.7612  23.8198   1.7061
 WL4  H5   H  HCH1  0   0.260  -29.1035  23.6616  -0.3460
 WL4  H6   H  HCH3  0   0.243  -27.3723  21.9398   0.0219
 WL4  H7   H  HCH3  0   0.232  -28.5289  20.9140   0.8707
 WL4  H8   H  HCH3  0   0.238  -28.7284  21.2368  -0.8554
 WL4  H9   H  HCR6  0   0.293  -33.4601  21.9953   0.9489
 WL4  H10  H  HCR6  0   0.277  -35.7197  21.4998   0.1876
 WL4  H11  H  HCR6  0   0.295  -32.2811  22.7944  -3.1018
 WL4  H12  H  HNH1  0   0.420  -30.8373  23.1475  -1.4308

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
 WL4  N13  C12  triple    1.152  0.020  1.152
 WL4  C12  C11  single    1.428  0.020  1.428
 WL4  C11  C14  aromatic  1.390  0.020  1.390
 WL4  C11  C10  aromatic  1.394  0.020  1.394
 WL4  C14  C07  aromatic  1.394  0.020  1.394
 WL4  C10  C09  aromatic  1.383  0.020  1.383
 WL4  C07  N06  single    1.394  0.020  1.394
 WL4  C07  C08  aromatic  1.398  0.020  1.398
 WL4  N06  C04  single    1.362  0.020  1.362
 WL4  C09  C08  aromatic  1.388  0.020  1.388
 WL4  C03  C02  single    1.532  0.020  1.532
 WL4  C04  C02  single    1.518  0.020  1.518
 WL4  C04  O05  double    1.217  0.020  1.217
 WL4  C02  C01  single    1.523  0.020  1.523
 WL4  C10  H1   single    0.930  0.020  1.080
 WL4  C01  H2   single    0.970  0.020  1.090
 WL4  C01  H3   single    0.970  0.020  1.090
 WL4  C01  H4   single    0.970  0.020  1.090
 WL4  C02  H5   single    0.970  0.020  1.090
 WL4  C03  H6   single    0.970  0.020  1.090
 WL4  C03  H7   single    0.970  0.020  1.090
 WL4  C03  H8   single    0.970  0.020  1.090
 WL4  C08  H9   single    0.930  0.020  1.080
 WL4  C09  H10  single    0.930  0.020  1.080
 WL4  C14  H11  single    0.930  0.020  1.080
 WL4  N06  H12  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
 WL4  H1   C10  C11  120.67  3.000
 WL4  H1   C10  C09  121.13  3.000
 WL4  C11  C10  C09  118.19  3.000
 WL4  H4   C01  H3   107.84  3.000
 WL4  H4   C01  H2   107.70  3.000
 WL4  H3   C01  H2   108.16  3.000
 WL4  H4   C01  C02  109.79  3.000
 WL4  H3   C01  C02  111.26  3.000
 WL4  H2   C01  C02  111.93  3.000
 WL4  H5   C02  C04  109.02  3.000
 WL4  H5   C02  C03  108.31  3.000
 WL4  C04  C02  C03  108.70  3.000
 WL4  H5   C02  C01  108.59  3.000
 WL4  C04  C02  C01  110.95  3.000
 WL4  C03  C02  C01  111.20  3.000
 WL4  H8   C03  H7   108.23  3.000
 WL4  H8   C03  H6   107.75  3.000
 WL4  H7   C03  H6   107.93  3.000
 WL4  H8   C03  C02  112.05  3.000
 WL4  H7   C03  C02  110.84  3.000
 WL4  H6   C03  C02  109.90  3.000
 WL4  O05  C04  N06  123.57  3.000
 WL4  O05  C04  C02  122.52  3.000
 WL4  N06  C04  C02  113.88  3.000
 WL4  N06  C07  C14  116.66  3.000
 WL4  N06  C07  C08  124.40  3.000
 WL4  C14  C07  C08  118.93  3.000
 WL4  H9   C08  C09  119.13  3.000
 WL4  H9   C08  C07  120.82  3.000
 WL4  C09  C08  C07  120.05  3.000
 WL4  H10  C09  C08  118.92  3.000
 WL4  H10  C09  C10  119.56  3.000
 WL4  C08  C09  C10  121.52  3.000
 WL4  C14  C11  C12  119.10  3.000
 WL4  C14  C11  C10  121.19  3.000
 WL4  C12  C11  C10  119.71  3.000
 WL4  N13  C12  C11  180.00  3.000
 WL4  H11  C14  C11  119.76  3.000
 WL4  H11  C14  C07  120.12  3.000
 WL4  C11  C14  C07  120.12  3.000
 WL4  H12  N06  C07  114.78  3.000
 WL4  H12  N06  C04  115.92  3.000
 WL4  C07  N06  C04  129.19  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
 WL4  CONST_01  C07  C14  C11  C10     0.00   0.0  0
 WL4  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 WL4  CONST_03  C11  C14  C07  C08     0.00   0.0  0
 WL4  CONST_04  C11  C10  C09  C08     0.00   0.0  0
 WL4  CONST_05  C14  C11  C10  C09     0.00   0.0  0
 WL4  CONST_06  C14  C07  C08  C09     0.00   0.0  0
 WL4  CONST_07  C12  C11  C14  C07   180.00   0.0  0
 WL4  CONST_08  C12  C11  C10  C09   180.00   0.0  0
 WL4  CONST_09  N06  C07  C08  C09   180.00   0.0  0
 WL4  CONST_10  N06  C07  C14  C11   180.00   0.0  0
 WL4  CONST_11  H11  C14  C11  C10   180.00   0.0  0
 WL4  CONST_12  H9   C08  C09  C10   180.00   0.0  0
 WL4  CONST_13  H10  C09  C08  C07   180.00   0.0  0
 WL4  CONST_14  H1   C10  C09  C08   180.00   0.0  0
 WL4  CONST_15  C14  C07  N06  C04   180.00   0.0  0
 WL4  CONST_16  C08  C07  N06  C04     0.00   0.0  0
 WL4  CONST_17  H12  N06  C07  C08   180.00   0.0  0
 WL4  CONST_18  C07  N06  C04  C02   180.00   0.0  0
 WL4  CONST_19  O05  C04  N06  C07     0.00   0.0  0
 WL4  Var_01    N06  C04  C02  C01   142.96  30.0  3
 WL4  Var_02    H6   C03  C02  C01   -59.72  30.0  3
 WL4  Var_03    H2   C01  C02  C03  -179.92  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
 WL4  plan-1  C10  0.020
 WL4  plan-1  C07  0.020
 WL4  plan-1  C08  0.020
 WL4  plan-1  C09  0.020
 WL4  plan-1  C11  0.020
 WL4  plan-1  C12  0.020
 WL4  plan-1  C14  0.020
 WL4  plan-1  N06  0.020
 WL4  plan-1  N13  0.020
 WL4  plan-1  H1   0.020
 WL4  plan-1  H9   0.020
 WL4  plan-1  H10  0.020
 WL4  plan-1  H11  0.020
 WL4  plan-2  C02  0.020
 WL4  plan-2  C04  0.020
 WL4  plan-2  C07  0.020
 WL4  plan-2  N06  0.020
 WL4  plan-2  O05  0.020
 WL4  plan-2  H12  0.020

