# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 01:12:42 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: N-[2-(phenylamino)ethyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCNc1ccccc1
#
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
 8TP  8TP  N-[2-(phenylamino)ethyl]acetamide  ligand  27  13  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8TP
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
 8TP  N1   N  NH1   0  -0.636  -2.8620   0.3690  -0.0367
 8TP  C4   C  CH2   0  -0.312  -0.4414   0.2142  -0.0213
 8TP  C5   C  CR6   0   0.366   1.9685  -0.2723  -0.0816
 8TP  C6   C  CR16  0  -0.345   2.9961  -1.2229   0.0305
 8TP  C7   C  CR16  0  -0.245   4.3203  -0.8310   0.0958
 8TP  C8   C  CR16  0  -0.295   4.6703   0.5158   0.0495
 8TP  C10  C  CR16  0  -0.351   2.3243   1.0816  -0.1160
 8TP  C1   C  CH3   0  -0.776  -5.1768   1.0425   0.0912
 8TP  C2   C  C     0   0.525  -4.1399  -0.0377  -0.0872
 8TP  C3   C  CH2   0  -0.265  -1.7495  -0.5389  -0.1980
 8TP  N2   N  NH1   0  -0.692   0.6629  -0.6973  -0.1843
 8TP  C9   C  CR16  0  -0.243   3.6602   1.4596  -0.0558
 8TP  O1   O  O     0  -0.510  -4.4460  -1.2101  -0.2647
 8TP  H1   H  HNH1  0   0.404  -2.6689   1.3469   0.1050
 8TP  H2   H  HCH2  0   0.242  -0.3780   1.0004  -0.7788
 8TP  H3   H  HCH2  0   0.228  -0.4329   0.7133   0.9583
 8TP  H4   H  HCR6  0   0.254   2.7448  -2.2772   0.0642
 8TP  H5   H  HCR6  0   0.251   5.0896  -1.5878   0.1835
 8TP  H6   H  HCR6  0   0.244   5.7080   0.8174   0.1000
 8TP  H7   H  HCR6  0   0.263   1.5672   1.8511  -0.1844
 8TP  H8   H  HCH3  0   0.265  -5.8355   1.0577  -0.7769
 8TP  H9   H  HCH3  0   0.266  -5.7925   0.8167   0.9618
 8TP  H10  H  HCH3  0   0.248  -4.7544   2.0374   0.2195
 8TP  H11  H  HCH2  0   0.241  -1.8145  -1.3433   0.5408
 8TP  H12  H  HCH2  0   0.245  -1.7733  -1.0059  -1.1862
 8TP  H13  H  HNH1  0   0.379   0.4995  -1.6216   0.1850
 8TP  H14  H  HCR6  0   0.250   3.9038   2.5147  -0.0872

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
 8TP  C9   C8   aromatic  1.386  0.020  1.386
 8TP  C9   C10  aromatic  1.390  0.020  1.390
 8TP  C8   C7   aromatic  1.392  0.020  1.392
 8TP  C10  C5   aromatic  1.400  0.020  1.400
 8TP  C7   C6   aromatic  1.383  0.020  1.383
 8TP  C5   C6   aromatic  1.404  0.020  1.404
 8TP  C5   N2   single    1.377  0.020  1.377
 8TP  C4   N2   single    1.441  0.020  1.441
 8TP  C4   C3   single    1.520  0.020  1.520
 8TP  C3   N1   single    1.445  0.020  1.445
 8TP  N1   C2   single    1.342  0.020  1.342
 8TP  O1   C2   double    1.225  0.020  1.225
 8TP  C2   C1   single    1.508  0.020  1.508
 8TP  N1   H1   single    0.860  0.020  1.020
 8TP  C4   H2   single    0.970  0.020  1.090
 8TP  C4   H3   single    0.970  0.020  1.090
 8TP  C6   H4   single    0.930  0.020  1.080
 8TP  C7   H5   single    0.930  0.020  1.080
 8TP  C8   H6   single    0.930  0.020  1.080
 8TP  C10  H7   single    0.930  0.020  1.080
 8TP  C1   H8   single    0.970  0.020  1.090
 8TP  C1   H9   single    0.970  0.020  1.090
 8TP  C1   H10  single    0.970  0.020  1.090
 8TP  C3   H11  single    0.970  0.020  1.090
 8TP  C3   H12  single    0.970  0.020  1.090
 8TP  N2   H13  single    0.890  0.020  1.040
 8TP  C9   H14  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
 8TP  H1   N1   C3   118.58  3.000
 8TP  H1   N1   C2   118.83  3.000
 8TP  C3   N1   C2   122.58  3.000
 8TP  H3   C4   H2   106.88  3.000
 8TP  H3   C4   N2   112.45  3.000
 8TP  H2   C4   N2   109.39  3.000
 8TP  H3   C4   C3   109.58  3.000
 8TP  H2   C4   C3   109.00  3.000
 8TP  N2   C4   C3   109.45  3.000
 8TP  N2   C5   C10  122.52  3.000
 8TP  N2   C5   C6   119.39  3.000
 8TP  C10  C5   C6   118.07  3.000
 8TP  H4   C6   C7   119.75  3.000
 8TP  H4   C6   C5   119.41  3.000
 8TP  C7   C6   C5   120.84  3.000
 8TP  H5   C7   C8   120.02  3.000
 8TP  H5   C7   C6   119.09  3.000
 8TP  C8   C7   C6   120.89  3.000
 8TP  H6   C8   C9   120.84  3.000
 8TP  H6   C8   C7   120.61  3.000
 8TP  C9   C8   C7   118.55  3.000
 8TP  H7   C10  C9   118.82  3.000
 8TP  H7   C10  C5   120.76  3.000
 8TP  C9   C10  C5   120.41  3.000
 8TP  H10  C1   H9   108.32  3.000
 8TP  H10  C1   H8   108.41  3.000
 8TP  H9   C1   H8   107.32  3.000
 8TP  H10  C1   C2   113.70  3.000
 8TP  H9   C1   C2   109.54  3.000
 8TP  H8   C1   C2   109.35  3.000
 8TP  O1   C2   C1   122.08  3.000
 8TP  C1   C2   N1   115.67  3.000
 8TP  O1   C2   N1   122.25  3.000
 8TP  H12  C3   H11  107.16  3.000
 8TP  H12  C3   C4   109.60  3.000
 8TP  H11  C3   C4   109.70  3.000
 8TP  H12  C3   N1   110.64  3.000
 8TP  H11  C3   N1   109.93  3.000
 8TP  C4   C3   N1   109.78  3.000
 8TP  H13  N2   C5   114.16  3.000
 8TP  H13  N2   C4   114.46  3.000
 8TP  C5   N2   C4   121.53  3.000
 8TP  H14  C9   C10  118.68  3.000
 8TP  H14  C9   C8   120.09  3.000
 8TP  C10  C9   C8   121.23  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
 8TP  CONST_01  C8   C9   C10  C5     0.00   0.0  0
 8TP  CONST_02  C8   C7   C6   C5     0.00   0.0  0
 8TP  CONST_03  C9   C8   C7   C6     0.00   0.0  0
 8TP  CONST_04  C9   C10  C5   C6     0.00   0.0  0
 8TP  CONST_05  C10  C9   C8   C7     0.00   0.0  0
 8TP  CONST_06  C10  C5   C6   C7     0.00   0.0  0
 8TP  CONST_07  N2   C5   C6   C7   180.00   0.0  0
 8TP  CONST_08  C9   C10  C5   N2   180.00   0.0  0
 8TP  CONST_09  H14  C9   C10  C5   180.00   0.0  0
 8TP  CONST_10  H5   C7   C6   C5   180.00   0.0  0
 8TP  CONST_11  H6   C8   C7   C6   180.00   0.0  0
 8TP  CONST_12  H7   C10  C5   C6   180.00   0.0  0
 8TP  CONST_13  H4   C6   C7   C8   180.00   0.0  0
 8TP  CONST_14  C10  C5   N2   C4     0.00   0.0  0
 8TP  CONST_15  C6   C5   N2   C4   180.00   0.0  0
 8TP  CONST_17  C3   N1   C2   C1   180.00   0.0  0
 8TP  CONST_18  O1   C2   N1   C3     0.00   0.0  0
 8TP  CONST_19  H1   N1   C2   C1     0.00   0.0  0
 8TP  Var_01    C3   C4   N2   C5   179.63  30.0  2
 8TP  Var_02    N2   C4   C3   N1  -179.97  30.0  1
 8TP  Var_03    C2   N1   C3   C4  -177.22  30.0  3
 8TP  Var_04    H8   C1   C2   N1   122.57  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
 8TP  plan-1  C5   0.020
 8TP  plan-1  C6   0.020
 8TP  plan-1  C7   0.020
 8TP  plan-1  C8   0.020
 8TP  plan-1  C10  0.020
 8TP  plan-1  N2   0.020
 8TP  plan-1  C9   0.020
 8TP  plan-1  H4   0.020
 8TP  plan-1  H5   0.020
 8TP  plan-1  H6   0.020
 8TP  plan-1  H7   0.020
 8TP  plan-1  H14  0.020
 8TP  plan-2  N1   0.020
 8TP  plan-2  C1   0.020
 8TP  plan-2  C2   0.020
 8TP  plan-2  C3   0.020
 8TP  plan-2  O1   0.020
 8TP  plan-2  H1   0.020
 8TP  plan-3  C4   0.020
 8TP  plan-3  C5   0.020
 8TP  plan-3  N2   0.020
 8TP  plan-3  H13  0.020

