# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 04:45:22 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: ~{N}-(2-acetamidoethyl)-2-nitro-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCNC(=O)C[N+]([O-])=O
#
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
 6IU  6IU  "N-(2-acetamidoethyl)-2-nitro-ethanamide"
  ligand  24  13  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6IU
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
 6IU  OAL  O  O      0  -0.382  -50.1298  -1.4502  -16.9289
 6IU  N    N  N      1   0.452  -49.2741  -2.2986  -16.8731
 6IU  OAM  O  O     -1  -0.374  -48.2566  -2.2113  -16.2343
 6IU  CA   C  CH2    0  -0.455  -49.4941  -3.5220  -17.6784
 6IU  C    C  C      0   0.551  -49.2484  -3.1807  -19.1430
 6IU  O    O  O      0  -0.466  -48.5389  -2.2448  -19.4612
 6IU  NAG  N  NH1    0  -0.622  -49.8501  -4.0131  -19.9974
 6IU  CAF  C  CH2    0  -0.301  -49.5402  -4.0292  -21.4104
 6IU  CAE  C  CH2    0  -0.311  -48.1754  -4.6456  -21.7080
 6IU  NAD  N  NH1    0  -0.617  -48.0486  -5.9913  -21.2025
 6IU  CAB  C  C      0   0.525  -47.5370  -6.2973  -19.9962
 6IU  OAC  O  O      0  -0.500  -47.0958  -5.4583  -19.2209
 6IU  CAA  C  CH3    0  -0.772  -47.5372  -7.7657  -19.6483
 6IU  H1   H  HCH2   0   0.321  -50.5091  -3.8673  -17.4849
 6IU  H2   H  HCH2   0   0.325  -48.7828  -4.2829  -17.3615
 6IU  H3   H  HNH1   0   0.413  -50.3984  -4.7758  -19.6323
 6IU  H4   H  HCH2   0   0.257  -49.5761  -3.0156  -21.8111
 6IU  H5   H  HCH2   0   0.263  -50.3250  -4.5990  -21.9065
 6IU  H6   H  HCH2   0   0.263  -48.0282  -4.6636  -22.7887
 6IU  H7   H  HCH2   0   0.254  -47.3821  -4.0309  -21.2863
 6IU  H8   H  HNH1   0   0.401  -48.4189  -6.7362  -21.7699
 6IU  H9   H  HCH3   0   0.264  -48.2133  -7.9333  -18.8092
 6IU  H10  H  HCH3   0   0.248  -47.8441  -8.4123  -20.4681
 6IU  H11  H  HCH3   0   0.263  -46.5404  -8.0623  -19.3244

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
 6IU  OAC  CAB  double  1.225  0.020  1.225
 6IU  CAA  CAB  single  1.509  0.020  1.509
 6IU  CAF  CAE  single  1.527  0.020  1.527
 6IU  CAF  NAG  single  1.447  0.020  1.447
 6IU  CAB  NAD  single  1.346  0.020  1.346
 6IU  NAD  CAE  single  1.443  0.020  1.443
 6IU  O    C    double  1.217  0.020  1.217
 6IU  NAG  C    single  1.336  0.020  1.336
 6IU  C    CA   single  1.524  0.020  1.524
 6IU  CA   N    single  1.481  0.020  1.481
 6IU  N    OAL  double  1.206  0.020  1.206
 6IU  N    OAM  single  1.205  0.020  1.205
 6IU  CA   H1   single  0.970  0.020  1.090
 6IU  CA   H2   single  0.970  0.020  1.090
 6IU  NAG  H3   single  0.860  0.020  1.020
 6IU  CAF  H4   single  0.970  0.020  1.090
 6IU  CAF  H5   single  0.970  0.020  1.090
 6IU  CAE  H6   single  0.970  0.020  1.090
 6IU  CAE  H7   single  0.970  0.020  1.090
 6IU  NAD  H8   single  0.860  0.020  1.020
 6IU  CAA  H9   single  0.970  0.020  1.090
 6IU  CAA  H10  single  0.970  0.020  1.090
 6IU  CAA  H11  single  0.970  0.020  1.090

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
 6IU  CA   N    OAM  118.27  3.000
 6IU  OAM  N    OAL  124.95  3.000
 6IU  CA   N    OAL  116.77  3.000
 6IU  H2   CA   H1   109.60  3.000
 6IU  H2   CA   C    109.32  3.000
 6IU  H1   CA   C    113.08  3.000
 6IU  H2   CA   N    108.78  3.000
 6IU  H1   CA   N    107.67  3.000
 6IU  C    CA   N    108.28  3.000
 6IU  NAG  C    O    125.07  3.000
 6IU  NAG  C    CA   113.74  3.000
 6IU  O    C    CA   121.17  3.000
 6IU  H3   NAG  CAF  117.51  3.000
 6IU  H3   NAG  C    119.00  3.000
 6IU  CAF  NAG  C    122.35  3.000
 6IU  H5   CAF  H4   107.17  3.000
 6IU  H5   CAF  CAE  110.13  3.000
 6IU  H4   CAF  CAE  109.45  3.000
 6IU  H5   CAF  NAG  107.23  3.000
 6IU  H4   CAF  NAG  109.96  3.000
 6IU  CAE  CAF  NAG  112.73  3.000
 6IU  H7   CAE  H6   107.15  3.000
 6IU  H7   CAE  NAD  109.08  3.000
 6IU  H6   CAE  NAD  108.65  3.000
 6IU  H7   CAE  CAF  110.36  3.000
 6IU  H6   CAE  CAF  108.68  3.000
 6IU  NAD  CAE  CAF  112.75  3.000
 6IU  H8   NAD  CAB  118.48  3.000
 6IU  H8   NAD  CAE  117.39  3.000
 6IU  CAB  NAD  CAE  124.02  3.000
 6IU  CAA  CAB  OAC  121.38  3.000
 6IU  CAA  CAB  NAD  115.33  3.000
 6IU  OAC  CAB  NAD  123.28  3.000
 6IU  H11  CAA  H10  108.68  3.000
 6IU  H11  CAA  H9   107.26  3.000
 6IU  H10  CAA  H9   108.27  3.000
 6IU  H11  CAA  CAB  109.47  3.000
 6IU  H10  CAA  CAB  113.86  3.000
 6IU  H9   CAA  CAB  109.08  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
 6IU  CONST_01  CAF  NAG  C    CA    180.00   0.0  0
 6IU  CONST_02  CAF  NAG  C    O       0.00   0.0  0
 6IU  CONST_03  OAC  CAB  NAD  CAE     0.00   0.0  0
 6IU  CONST_04  CAA  CAB  NAD  CAE   180.00   0.0  0
 6IU  CONST_05  H3   NAG  C    CA      0.00   0.0  0
 6IU  CONST_06  H3   NAG  C    O     180.00   0.0  0
 6IU  CONST_07  H8   NAD  CAB  OAC   180.00   0.0  0
 6IU  CONST_08  H8   NAD  CAB  CAA     0.00   0.0  0
 6IU  Var_01    C    CA   N    OAL    74.34  30.0  2
 6IU  Var_02    O    C    CA   N      24.01  30.0  1
 6IU  Var_03    NAG  C    CA   N    -157.49  30.0  1
 6IU  Var_04    C    CA   N    OAM  -104.45  30.0  2
 6IU  Var_05    CAE  CAF  NAG  C      72.58  30.0  1
 6IU  Var_06    NAD  CAE  CAF  NAG    57.08  30.0  3
 6IU  Var_07    CAB  NAD  CAE  CAF   -93.04  30.0  1
 6IU  Var_08    H1   CA   N    OAL   -48.25  30.0  2
 6IU  Var_09    H2   CA   N    OAL  -166.95  30.0  2
 6IU  Var_10    H1   CA   N    OAM   132.97  30.0  2
 6IU  Var_11    H2   CA   N    OAM    14.27  30.0  2
 6IU  Var_12    H4   CAF  NAG  C     -49.85  30.0  1
 6IU  Var_13    H5   CAF  NAG  C    -166.05  30.0  1
 6IU  Var_14    H1   CA   C    O     143.24  30.0  3
 6IU  Var_15    H2   CA   C    O     -94.37  30.0  3
 6IU  Var_16    H6   CAE  CAF  NAG   177.60  30.0  3
 6IU  Var_17    H7   CAE  CAF  NAG   -65.18  30.0  3
 6IU  Var_18    H1   CA   C    NAG   -38.26  30.0  3
 6IU  Var_19    H2   CA   C    NAG    84.14  30.0  3
 6IU  Var_20    H8   NAD  CAE  CAF    83.11  30.0  1
 6IU  Var_21    H3   NAG  CAF  CAE   -95.12  30.0  3
 6IU  Var_22    H9   CAA  CAB  NAD  -114.13  30.0  3
 6IU  Var_23    H10  CAA  CAB  NAD     6.93  30.0  3
 6IU  Var_24    H11  CAA  CAB  NAD   128.79  30.0  3
 6IU  Var_25    H4   CAF  CAE  NAD   179.79  30.0  1
 6IU  Var_26    H5   CAF  CAE  NAD   -62.63  30.0  1
 6IU  Var_27    H6   CAE  NAD  CAB   146.42  30.0  3
 6IU  Var_28    H7   CAE  NAD  CAB    29.93  30.0  3
 6IU  Var_29    H9   CAA  CAB  OAC    65.95  30.0  3
 6IU  Var_30    H10  CAA  CAB  OAC  -173.00  30.0  3
 6IU  Var_31    H11  CAA  CAB  OAC   -51.14  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
 6IU  plan-1  CA   0.020
 6IU  plan-1  C    0.020
 6IU  plan-1  O    0.020
 6IU  plan-1  NAG  0.020
 6IU  plan-1  CAF  0.020
 6IU  plan-1  H3   0.020
 6IU  plan-2  CAE  0.020
 6IU  plan-2  NAD  0.020
 6IU  plan-2  CAB  0.020
 6IU  plan-2  OAC  0.020
 6IU  plan-2  CAA  0.020
 6IU  plan-2  H8   0.020
 6IU  plan-3  OAL  0.020
 6IU  plan-3  N    0.020
 6IU  plan-3  OAM  0.020
 6IU  plan-3  CA   0.020

