# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 05:08:17 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: N-(3-phenylprop-2-yn-1-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCC#Cc1ccccc1
#
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
 J5V  J5V  N-(3-phenylprop-2-yn-1-yl)acetamide  ligand  24  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J5V
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
 J5V  C4   C  CSP   0   0.079   0.4887   0.2218  -0.6599
 J5V  C5   C  CR6   0  -0.047   1.8319   0.0284  -0.2166
 J5V  C6   C  CR16  0  -0.267   2.6059  -1.0134  -0.7361
 J5V  C7   C  CR16  0  -0.281   3.9125  -1.1926  -0.3100
 J5V  C8   C  CR16  0  -0.172   4.4622  -0.3351   0.6306
 J5V  C10  C  CR16  0  -0.253   2.3935   0.8910   0.7293
 J5V  O    O  O     0  -0.448  -2.9626   0.8870   1.1202
 J5V  C1   C  C     0   0.558  -3.3744  -0.0583   0.4645
 J5V  C    C  CH3   0  -0.780  -4.3616  -1.0476   1.0214
 J5V  N    N  NH1   0  -0.687  -2.9826  -0.2751  -0.8017
 J5V  C2   C  CH2   0  -0.441  -2.0288   0.5741  -1.4739
 J5V  C3   C  CSP   0   0.064  -0.6513   0.3857  -1.0153
 J5V  C9   C  CR16  0  -0.329   3.7022   0.7068   1.1482
 J5V  H1   H  HCR6  0   0.281   2.1756  -1.6811  -1.4714
 J5V  H2   H  HCR6  0   0.226   4.5041  -2.0003  -0.7198
 J5V  H3   H  HCR6  0   0.272   5.4826  -0.4765   0.9627
 J5V  H4   H  HCR6  0   0.270   1.8026   1.7036   1.1315
 J5V  H5   H  HCH3  0   0.266  -4.0154  -1.4026   1.9916
 J5V  H6   H  HCH3  0   0.263  -5.3189  -0.5494   1.1755
 J5V  H7   H  HCH3  0   0.285  -4.5238  -1.9035   0.3729
 J5V  H8   H  HNH1  0   0.386  -3.2907  -1.1064  -1.2826
 J5V  H9   H  HCH2  0   0.262  -2.0865   0.3526  -2.5389
 J5V  H10  H  HCH2  0   0.248  -2.3131   1.6236  -1.3633
 J5V  H11  H  HCR6  0   0.246   4.1297   1.3774   1.8833

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
 J5V  C    C1   single    1.504  0.020  1.504
 J5V  O    C1   double    1.222  0.020  1.222
 J5V  C1   N    single    1.343  0.020  1.343
 J5V  N    C2   single    1.443  0.020  1.443
 J5V  C2   C3   single    1.464  0.020  1.464
 J5V  C3   C4   triple    1.205  0.020  1.205
 J5V  C4   C5   single    1.428  0.020  1.428
 J5V  C6   C5   aromatic  1.398  0.020  1.398
 J5V  C6   C7   aromatic  1.386  0.020  1.386
 J5V  C5   C10  aromatic  1.398  0.020  1.398
 J5V  C7   C8   aromatic  1.386  0.020  1.386
 J5V  C10  C9   aromatic  1.386  0.020  1.386
 J5V  C8   C9   aromatic  1.390  0.020  1.390
 J5V  C6   H1   single    0.930  0.020  1.080
 J5V  C7   H2   single    0.930  0.020  1.080
 J5V  C8   H3   single    0.930  0.020  1.080
 J5V  C10  H4   single    0.930  0.020  1.080
 J5V  C    H5   single    0.970  0.020  1.090
 J5V  C    H6   single    0.970  0.020  1.090
 J5V  C    H7   single    0.970  0.020  1.090
 J5V  N    H8   single    0.860  0.020  1.020
 J5V  C2   H9   single    0.970  0.020  1.090
 J5V  C2   H10  single    0.970  0.020  1.090
 J5V  C9   H11  single    0.930  0.020  1.080

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
 J5V  C3   C4   C5   180.00  3.000
 J5V  C10  C5   C6   119.26  3.000
 J5V  C10  C5   C4   120.30  3.000
 J5V  C6   C5   C4   120.43  3.000
 J5V  H1   C6   C7   120.26  3.000
 J5V  H1   C6   C5   119.47  3.000
 J5V  C7   C6   C5   120.27  3.000
 J5V  H2   C7   C8   120.13  3.000
 J5V  H2   C7   C6   119.71  3.000
 J5V  C8   C7   C6   120.16  3.000
 J5V  H3   C8   C9   119.95  3.000
 J5V  H3   C8   C7   120.08  3.000
 J5V  C9   C8   C7   119.97  3.000
 J5V  H4   C10  C9   120.19  3.000
 J5V  H4   C10  C5   119.69  3.000
 J5V  C9   C10  C5   120.11  3.000
 J5V  N    C1   C    115.74  3.000
 J5V  N    C1   O    122.17  3.000
 J5V  C    C1   O    122.08  3.000
 J5V  H7   C    H6   108.27  3.000
 J5V  H7   C    H5   108.80  3.000
 J5V  H6   C    H5   107.58  3.000
 J5V  H7   C    C1   113.28  3.000
 J5V  H6   C    C1   109.15  3.000
 J5V  H5   C    C1   109.60  3.000
 J5V  H8   N    C2   117.70  3.000
 J5V  H8   N    C1   119.57  3.000
 J5V  C2   N    C1   122.48  3.000
 J5V  H10  C2   H9   106.28  3.000
 J5V  H10  C2   C3   109.68  3.000
 J5V  H9   C2   C3   109.26  3.000
 J5V  H10  C2   N    110.24  3.000
 J5V  H9   C2   N    107.50  3.000
 J5V  C3   C2   N    113.59  3.000
 J5V  C2   C3   C4   180.00  3.000
 J5V  H11  C9   C10  119.70  3.000
 J5V  H11  C9   C8   120.08  3.000
 J5V  C10  C9   C8   120.22  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
 J5V  CONST_01  C8   C7   C6   C5    0.00   0.0  0
 J5V  CONST_02  C8   C9   C10  C5    0.00   0.0  0
 J5V  CONST_03  C9   C10  C5   C6    0.00   0.0  0
 J5V  CONST_04  C9   C8   C7   C6    0.00   0.0  0
 J5V  CONST_05  C10  C5   C6   C7    0.00   0.0  0
 J5V  CONST_06  C10  C9   C8   C7    0.00   0.0  0
 J5V  CONST_07  C7   C6   C5   C4  180.00   0.0  0
 J5V  CONST_08  C9   C10  C5   C4  180.00   0.0  0
 J5V  CONST_09  H2   C7   C6   C5  180.00   0.0  0
 J5V  CONST_10  H11  C9   C10  C5  180.00   0.0  0
 J5V  CONST_11  H4   C10  C5   C6  180.00   0.0  0
 J5V  CONST_12  H3   C8   C7   C6  180.00   0.0  0
 J5V  CONST_13  H1   C6   C7   C8  180.00   0.0  0
 J5V  CONST_14  C2   N    C1   O     0.00   0.0  0
 J5V  CONST_15  C2   N    C1   C   180.00   0.0  0
 J5V  CONST_16  H8   N    C1   O   180.00   0.0  0
 J5V  Var_01    N    C2   C3   C4  114.10  30.0  1
 J5V  Var_02    C3   C2   N    C1   73.86  30.0  3
 J5V  Var_03    H5   C    C1   O   -50.19  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
 J5V  plan-1  C4   0.020
 J5V  plan-1  C5   0.020
 J5V  plan-1  C6   0.020
 J5V  plan-1  C7   0.020
 J5V  plan-1  C8   0.020
 J5V  plan-1  C10  0.020
 J5V  plan-1  C3   0.020
 J5V  plan-1  C9   0.020
 J5V  plan-1  H1   0.020
 J5V  plan-1  H2   0.020
 J5V  plan-1  H3   0.020
 J5V  plan-1  H4   0.020
 J5V  plan-1  H11  0.020
 J5V  plan-2  O    0.020
 J5V  plan-2  C1   0.020
 J5V  plan-2  C    0.020
 J5V  plan-2  N    0.020
 J5V  plan-2  C2   0.020
 J5V  plan-2  H8   0.020

