# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 00:15:19 2021
#   Inital geometry file: a 80 line input string
#   Ligand name: N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](CC(N)=O)C(=O)NCC=C
#
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
 T9P  T9P  N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide  ligand  30  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T9P
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
 T9P  N1   N  NH1   0  -0.638  2.6315  -7.6140  22.2938
 T9P  N3   N  NH1   0  -0.634  5.1192  -6.5798  21.8738
 T9P  C4   C  CH2   0  -0.568  2.5115  -6.4390  24.4646
 T9P  C5   C  C     0   0.539  3.2744  -7.4468  25.2975
 T9P  C6   C  C     0   0.574  4.4659  -6.0815  22.9313
 T9P  C7   C  CH2   0  -0.328  6.4948  -6.2694  21.5856
 T9P  C8   C  C1    0  -0.183  6.7014  -5.0201  20.7814
 T9P  C1   C  CH3   0  -0.787  1.3601  -9.0732  20.8712
 T9P  C2   C  C     0   0.510  1.6514  -7.6772  21.3616
 T9P  C3   C  CH1   0  -0.231  2.9757  -6.4142  23.0138
 T9P  C9   C  C2    0  -0.522  5.7491  -4.2270  20.3095
 T9P  N2   N  NH2   0  -0.804  3.1108  -7.3301  26.6201
 T9P  O1   O  O     0  -0.486  1.0576  -6.6919  20.9544
 T9P  O2   O  O     0  -0.497  3.9722  -8.3138  24.7840
 T9P  O3   O  O     0  -0.492  4.9851  -5.3605  23.7695
 T9P  H4   H  HNH1  0   0.406  3.0094  -8.4775  22.6542
 T9P  H10  H  HNH1  0   0.404  4.6115  -7.1536  21.2202
 T9P  H6   H  HCH2  0   0.281  2.5963  -5.4443  24.9029
 T9P  H7   H  HCH2  0   0.297  1.4483  -6.6938  24.4932
 T9P  H12  H  HCH2  0   0.257  7.0529  -6.1929  22.5211
 T9P  H11  H  HCH2  0   0.267  6.9297  -7.1160  21.0500
 T9P  H13  H  H     0   0.248  7.7423  -4.7818  20.5851
 T9P  H2   H  HCH3  0   0.263  0.6635  -9.0459  20.0378
 T9P  H3   H  HCH3  0   0.264  2.2714  -9.5808  20.5545
 T9P  H1   H  HCH3  0   0.270  0.9208  -9.6670  21.6743
 T9P  H5   H  HCH1  0   0.310  2.4589  -5.5876  22.5180
 T9P  H15  H  H     0   0.241  5.9931  -3.3432  19.7354
 T9P  H14  H  H     0   0.227  4.6968  -4.4231  20.4757
 T9P  H8   H  HNH2  0   0.401  3.5327  -7.9928  27.2500
 T9P  H9   H  HNH2  0   0.410  2.5327  -6.6119  27.0212

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
 T9P  C1  C2   single  1.508  0.020  1.508
 T9P  C2  O1   double  1.220  0.020  1.220
 T9P  C2  N1   single  1.354  0.020  1.354
 T9P  N1  C3   single  1.441  0.020  1.441
 T9P  C3  C4   single  1.523  0.020  1.523
 T9P  C4  C5   single  1.514  0.020  1.514
 T9P  C5  N2   single  1.338  0.020  1.338
 T9P  C5  O2   double  1.226  0.020  1.226
 T9P  C3  C6   single  1.529  0.020  1.529
 T9P  C6  O3   double  1.221  0.020  1.221
 T9P  C6  N3   single  1.339  0.020  1.339
 T9P  N3  C7   single  1.439  0.020  1.439
 T9P  C7  C8   single  1.500  0.020  1.500
 T9P  C8  C9   double  1.326  0.020  1.326
 T9P  N1  H4   single  0.860  0.020  1.020
 T9P  N3  H10  single  0.860  0.020  1.020
 T9P  C4  H6   single  0.970  0.020  1.090
 T9P  C4  H7   single  0.970  0.020  1.090
 T9P  C7  H12  single  0.970  0.020  1.090
 T9P  C7  H11  single  0.970  0.020  1.090
 T9P  C8  H13  single  0.930  0.020  1.080
 T9P  C1  H2   single  0.970  0.020  1.090
 T9P  C1  H3   single  0.970  0.020  1.090
 T9P  C1  H1   single  0.970  0.020  1.090
 T9P  C3  H5   single  0.970  0.020  1.090
 T9P  C9  H15  single  0.930  0.020  1.080
 T9P  C9  H14  single  0.930  0.020  1.080
 T9P  N2  H8   single  0.860  0.020  1.020
 T9P  N2  H9   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
 T9P  H4   N1  C3   116.40  3.000
 T9P  H4   N1  C2   118.49  3.000
 T9P  C3   N1  C2   123.76  3.000
 T9P  H10  N3  C7   118.34  3.000
 T9P  H10  N3  C6   118.60  3.000
 T9P  C7   N3  C6   122.96  3.000
 T9P  H7   C4  H6   106.12  3.000
 T9P  H7   C4  C3   108.96  3.000
 T9P  H6   C4  C3   110.14  3.000
 T9P  H7   C4  C5   108.69  3.000
 T9P  H6   C4  C5   110.30  3.000
 T9P  C3   C4  C5   112.41  3.000
 T9P  O2   C5  N2   123.06  3.000
 T9P  O2   C5  C4   121.82  3.000
 T9P  N2   C5  C4   115.11  3.000
 T9P  O3   C6  C3   120.37  3.000
 T9P  O3   C6  N3   123.66  3.000
 T9P  C3   C6  N3   115.91  3.000
 T9P  H11  C7  H12  105.72  3.000
 T9P  H11  C7  C8   109.14  3.000
 T9P  H12  C7  C8   109.30  3.000
 T9P  H11  C7  N3   108.15  3.000
 T9P  H12  C7  N3   109.39  3.000
 T9P  C8   C7  N3   114.74  3.000
 T9P  H13  C8  C9   119.53  3.000
 T9P  H13  C8  C7   114.31  3.000
 T9P  C9   C8  C7   126.16  3.000
 T9P  H1   C1  H3   107.27  3.000
 T9P  H1   C1  H2   108.67  3.000
 T9P  H3   C1  H2   108.95  3.000
 T9P  H1   C1  C2   110.01  3.000
 T9P  H3   C1  C2   111.35  3.000
 T9P  H2   C1  C2   110.49  3.000
 T9P  O1   C2  C1   123.02  3.000
 T9P  O1   C2  N1   122.97  3.000
 T9P  C1   C2  N1   114.01  3.000
 T9P  H5   C3  C6   105.76  3.000
 T9P  H5   C3  C4   107.46  3.000
 T9P  C6   C3  C4   110.61  3.000
 T9P  H5   C3  N1   106.85  3.000
 T9P  C6   C3  N1   112.77  3.000
 T9P  C4   C3  N1   112.92  3.000
 T9P  H14  C9  H15  116.65  3.000
 T9P  H14  C9  C8   122.32  3.000
 T9P  H15  C9  C8   121.03  3.000
 T9P  H9   N2  H8   117.48  3.000
 T9P  H9   N2  C5   121.81  3.000
 T9P  H8   N2  C5   120.65  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
 T9P  CONST_01  C3   C6  N3  C7   180.00   0.0  0
 T9P  CONST_02  O3   C6  N3  C7     0.00   0.0  0
 T9P  CONST_03  C3   N1  C2  C1   180.00   0.0  0
 T9P  CONST_04  O1   C2  N1  C3     0.00   0.0  0
 T9P  CONST_05  H8   N2  C5  C4   180.00   0.0  0
 T9P  CONST_06  H9   N2  C5  C4     0.00   0.0  0
 T9P  CONST_07  H4   N1  C2  C1     0.00   0.0  0
 T9P  CONST_08  H10  N3  C6  C3     0.00   0.0  0
 T9P  Var_01    C9   C8  C7  N3    -1.52  30.0  3
 T9P  Var_02    C8   C7  N3  C6   -86.46  30.0  3
 T9P  Var_03    N2   C5  C4  C3   166.97  30.0  3
 T9P  Var_04    H15  C9  C8  C7  -179.92   0.0  2
 T9P  Var_05    H2   C1  C2  N1  -172.56  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 T9P  chir_01  C3  N1  C4  C6  negativ

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
 T9P  plan-1  C4   0.020
 T9P  plan-1  C5   0.020
 T9P  plan-1  N2   0.020
 T9P  plan-1  O2   0.020
 T9P  plan-1  H8   0.020
 T9P  plan-1  H9   0.020
 T9P  plan-2  C7   0.020
 T9P  plan-2  C8   0.020
 T9P  plan-2  C9   0.020
 T9P  plan-2  H13  0.020
 T9P  plan-2  H15  0.020
 T9P  plan-2  H14  0.020
 T9P  plan-3  N3   0.020
 T9P  plan-3  C6   0.020
 T9P  plan-3  C7   0.020
 T9P  plan-3  C3   0.020
 T9P  plan-3  O3   0.020
 T9P  plan-3  H10  0.020
 T9P  plan-4  N1   0.020
 T9P  plan-4  C1   0.020
 T9P  plan-4  C2   0.020
 T9P  plan-4  C3   0.020
 T9P  plan-4  O1   0.020
 T9P  plan-4  H4   0.020

