# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 23:53:55 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: N-(4-aminobutyl)-2-azidoacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCNC(=O)CN=[N+]=[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
 ZNN  ZNN  N-(4-aminobutyl)-2-azidoacetamide  ligand  25  12  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZNN
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
 ZNN  N    N  NH2    0  -0.801   5.9948  -0.3212   0.3480
 ZNN  CA   C  CH2    0  -0.272   4.8097   0.5059   0.1713
 ZNN  CB   C  CH2    0  -0.430   3.5599  -0.3538   0.0609
 ZNN  CG   C  CH2    0  -0.469   2.2968   0.4775  -0.1160
 ZNN  CD   C  CH2    0  -0.239   1.0580  -0.3951  -0.2362
 ZNN  NE   N  NH1    0  -0.637  -0.1283   0.4152  -0.4304
 ZNN  CZ   C  C      0   0.537  -1.3644  -0.0072  -0.1503
 ZNN  O    O  O      0  -0.491  -1.6324  -1.1170   0.2815
 ZNN  CO   C  CH2    0  -0.436  -2.4548   1.0399  -0.3504
 ZNN  N6   N  N      0  -0.353  -3.7401   0.4313  -0.6411
 ZNN  N8   N  N      1   0.365  -4.2690  -0.1922   0.2635
 ZNN  N9   N  N     -1  -0.217  -4.8641  -0.7749   1.0168
 ZNN  H1   H  HNH2   0   0.346   6.8179   0.2672   0.3636
 ZNN  H2   H  HNH2   0   0.338   5.9593  -0.7605   1.2600
 ZNN  H4   H  HCH2   0   0.189   4.6641   1.2420   0.9755
 ZNN  H5   H  HCH2   0   0.214   4.9276   1.0814  -0.7513
 ZNN  H6   H  HCH2   0   0.220   3.6740  -1.0444  -0.7803
 ZNN  H7   H  HCH2   0   0.218   3.4653  -0.9727   0.9602
 ZNN  H8   H  HCH2   0   0.232   2.1773   1.1602   0.7308
 ZNN  H9   H  HCH2   0   0.228   2.3938   1.1022  -1.0105
 ZNN  H10  H  HCH2   0   0.234   1.1772  -1.0990  -1.0661
 ZNN  H11  H  HCH2   0   0.240   0.9332  -0.9902   0.6699
 ZNN  H12  H  HNH1   0   0.404  -0.0123   1.3151  -0.8699
 ZNN  H13  H  HCH2   0   0.293  -2.4969   1.6652   0.5482
 ZNN  H14  H  HCH2   0   0.286  -2.2289   1.6984  -1.1870

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
 ZNN  N   CA   single  1.456  0.020  1.456
 ZNN  CA  CB   single  1.521  0.020  1.521
 ZNN  CO  N6   single  1.452  0.020  1.452
 ZNN  CO  CZ   single  1.525  0.020  1.525
 ZNN  N6  N8   double  1.219  0.020  1.219
 ZNN  CB  CG   single  1.522  0.020  1.522
 ZNN  N8  N9   double  1.123  0.020  1.123
 ZNN  NE  CZ   single  1.336  0.020  1.336
 ZNN  NE  CD   single  1.450  0.020  1.450
 ZNN  CZ  O    double  1.221  0.020  1.221
 ZNN  CG  CD   single  1.520  0.020  1.520
 ZNN  N   H1   single  0.890  0.020  1.040
 ZNN  N   H2   single  0.890  0.020  1.040
 ZNN  CA  H4   single  0.970  0.020  1.090
 ZNN  CA  H5   single  0.970  0.020  1.090
 ZNN  CB  H6   single  0.970  0.020  1.090
 ZNN  CB  H7   single  0.970  0.020  1.090
 ZNN  CG  H8   single  0.970  0.020  1.090
 ZNN  CG  H9   single  0.970  0.020  1.090
 ZNN  CD  H10  single  0.970  0.020  1.090
 ZNN  CD  H11  single  0.970  0.020  1.090
 ZNN  NE  H12  single  0.860  0.020  1.020
 ZNN  CO  H13  single  0.970  0.020  1.090
 ZNN  CO  H14  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
 ZNN  H2   N   H1   105.47  3.000
 ZNN  H2   N   CA   109.10  3.000
 ZNN  H1   N   CA   109.49  3.000
 ZNN  H5   CA  H4   106.19  3.000
 ZNN  H5   CA  CB   108.95  3.000
 ZNN  H4   CA  CB   108.82  3.000
 ZNN  H5   CA  N    108.28  3.000
 ZNN  H4   CA  N    113.53  3.000
 ZNN  CB   CA  N    110.89  3.000
 ZNN  H7   CB  H6   106.46  3.000
 ZNN  H7   CB  CG   109.40  3.000
 ZNN  H6   CB  CG   109.99  3.000
 ZNN  H7   CB  CA   109.31  3.000
 ZNN  H6   CB  CA   109.07  3.000
 ZNN  CG   CB  CA   112.43  3.000
 ZNN  H9   CG  H8   106.61  3.000
 ZNN  H9   CG  CD   109.57  3.000
 ZNN  H8   CG  CD   109.29  3.000
 ZNN  H9   CG  CB   109.43  3.000
 ZNN  H8   CG  CB   109.96  3.000
 ZNN  CD   CG  CB   111.83  3.000
 ZNN  H11  CD  H10  106.93  3.000
 ZNN  H11  CD  NE   108.81  3.000
 ZNN  H10  CD  NE   110.30  3.000
 ZNN  H11  CD  CG   109.91  3.000
 ZNN  H10  CD  CG   109.89  3.000
 ZNN  NE   CD  CG   110.90  3.000
 ZNN  H12  NE  CZ   118.69  3.000
 ZNN  H12  NE  CD   117.59  3.000
 ZNN  CZ   NE  CD   123.53  3.000
 ZNN  CO   CZ  O    120.92  3.000
 ZNN  O    CZ  NE   124.39  3.000
 ZNN  CO   CZ  NE   114.64  3.000
 ZNN  H14  CO  H13  107.05  3.000
 ZNN  H14  CO  N6   106.47  3.000
 ZNN  H13  CO  N6   111.68  3.000
 ZNN  H14  CO  CZ   111.59  3.000
 ZNN  H13  CO  CZ   108.17  3.000
 ZNN  N6   CO  CZ   111.81  3.000
 ZNN  N8   N6  CO   116.74  3.000
 ZNN  N9   N8  N6   173.13  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
 ZNN  CONST_01  CO   CZ  NE  CD   180.00   0.0  0
 ZNN  CONST_02  O    CZ  NE  CD     0.00   0.0  0
 ZNN  CONST_03  H12  NE  CZ  O    180.00   0.0  0
 ZNN  Var_01    CG   CB  CA  N    179.63  30.0  3
 ZNN  Var_02    CD   CG  CB  CA   179.53  30.0  3
 ZNN  Var_03    NE   CD  CG  CB  -178.86  30.0  3
 ZNN  Var_04    CZ   NE  CD  CG  -157.98  30.0  1
 ZNN  Var_05    N6   CO  CZ  NE   153.46  30.0  1
 ZNN  Var_06    H1   N   CA  CB   176.66  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
 ZNN  plan-1  CD   0.020
 ZNN  plan-1  NE   0.020
 ZNN  plan-1  CZ   0.020
 ZNN  plan-1  O    0.020
 ZNN  plan-1  CO   0.020
 ZNN  plan-1  H12  0.020
 ZNN  plan-2  CO   0.020
 ZNN  plan-2  N6   0.020
 ZNN  plan-2  N8   0.020
 ZNN  plan-2  N9   0.020

