# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 19:56:22 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: ~{N}-(4-aminophenyl)-2-azanyl-ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC(=O)Nc1ccc(N)cc1
#
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
 D3H  D3H  ~{N}-(4-aminophenyl)-2-azanyl-ethanamide  ligand  23  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D3H
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
 D3H  C4   C  CR6   0   0.241   0.2698  -0.2816  -0.0666
 D3H  C5   C  CR16  0  -0.322   1.1774  -1.3403  -0.1200
 D3H  C6   C  CR16  0  -0.296   2.5424  -1.1210  -0.1257
 D3H  C8   C  CH2   0  -0.373  -3.4872  -0.5703   0.1479
 D3H  N1   N  NH1   0  -0.690  -1.0966  -0.6057  -0.0783
 D3H  N2   N  NH2   0  -0.805  -4.6133   0.3331   0.0823
 D3H  C3   C  CR16  0  -0.261   0.7794   1.0151  -0.0161
 D3H  C2   C  CR16  0  -0.304   2.1498   1.2312  -0.0176
 D3H  C1   C  CR6   0   0.208   3.0625   0.1760  -0.0741
 D3H  O1   O  O     0  -0.462  -2.1113   1.3939   0.3109
 D3H  H1   H  HCR6  0   0.264   0.8119  -2.3606  -0.1560
 D3H  H2   H  HCR6  0   0.265   3.2139  -1.9703  -0.1695
 D3H  H3   H  HCH2  0   0.276  -3.5206  -1.2449  -0.7114
 D3H  H4   H  HCH2  0   0.249  -3.4704  -1.2180   1.0376
 D3H  H5   H  HNH1  0   0.371  -1.2924  -1.5861  -0.2155
 D3H  H6   H  HNH2  0   0.324  -5.4640  -0.2129   0.0537
 D3H  H7   H  HNH2  0   0.350  -4.6627   0.8782   0.9330
 D3H  H9   H  HCR6  0   0.269   0.1204   1.8668   0.0242
 D3H  H10  H  HNH2  0   0.385   5.0005  -0.3568   0.1910
 D3H  H11  H  HNH2  0   0.337   4.7298   1.2794   0.2609
 D3H  H12  H  HCR6  0   0.267   2.5145   2.2512   0.0234
 D3H  N3   N  NH2   0  -0.805   4.4263   0.4043  -0.1361
 D3H  C7   C  C     0   0.510  -2.1712   0.1910   0.1267

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
 D3H  N2  C8   single    1.445  0.020  1.445
 D3H  O1  C7   double    1.218  0.020  1.218
 D3H  C8  C7   single    1.520  0.020  1.520
 D3H  C7  N1   single    1.353  0.020  1.353
 D3H  N1  C4   single    1.404  0.020  1.404
 D3H  C4  C5   aromatic  1.395  0.020  1.395
 D3H  C4  C3   aromatic  1.394  0.020  1.394
 D3H  C5  C6   aromatic  1.383  0.020  1.383
 D3H  C3  C2   aromatic  1.387  0.020  1.387
 D3H  C6  C1   aromatic  1.398  0.020  1.398
 D3H  C2  C1   aromatic  1.396  0.020  1.396
 D3H  C1  N3   single    1.384  0.020  1.384
 D3H  C5  H1   single    0.930  0.020  1.080
 D3H  C6  H2   single    0.930  0.020  1.080
 D3H  C8  H3   single    0.970  0.020  1.090
 D3H  C8  H4   single    0.970  0.020  1.090
 D3H  N1  H5   single    0.860  0.020  1.020
 D3H  N2  H6   single    0.890  0.020  1.040
 D3H  N2  H7   single    0.890  0.020  1.040
 D3H  C3  H9   single    0.930  0.020  1.080
 D3H  N3  H10  single    0.890  0.020  1.040
 D3H  N3  H11  single    0.890  0.020  1.040
 D3H  C2  H12  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
 D3H  C3   C4  N1   124.79  3.000
 D3H  C3   C4  C5   117.99  3.000
 D3H  N1   C4  C5   117.22  3.000
 D3H  H1   C5  C6   118.81  3.000
 D3H  H1   C5  C4   119.73  3.000
 D3H  C6   C5  C4   121.46  3.000
 D3H  H2   C6  C1   119.86  3.000
 D3H  H2   C6  C5   119.19  3.000
 D3H  C1   C6  C5   120.94  3.000
 D3H  H4   C8  H3   105.82  3.000
 D3H  H4   C8  N2   114.61  3.000
 D3H  H3   C8  N2   109.05  3.000
 D3H  H4   C8  C7   107.02  3.000
 D3H  H3   C8  C7   108.94  3.000
 D3H  N2   C8  C7   111.15  3.000
 D3H  H5   N1  C7   116.01  3.000
 D3H  H5   N1  C4   114.46  3.000
 D3H  C7   N1  C4   129.46  3.000
 D3H  H7   N2  H6   105.89  3.000
 D3H  H7   N2  C8   109.68  3.000
 D3H  H6   N2  C8   108.62  3.000
 D3H  H9   C3  C2   118.75  3.000
 D3H  H9   C3  C4   120.86  3.000
 D3H  C2   C3  C4   120.39  3.000
 D3H  H12  C2  C1   119.52  3.000
 D3H  H12  C2  C3   118.61  3.000
 D3H  C1   C2  C3   121.87  3.000
 D3H  C2   C1  N3   121.41  3.000
 D3H  N3   C1  C6   121.19  3.000
 D3H  C2   C1  C6   117.34  3.000
 D3H  H11  N3  H10  110.88  3.000
 D3H  H11  N3  C1   114.98  3.000
 D3H  H10  N3  C1   114.97  3.000
 D3H  O1   C7  N1   124.41  3.000
 D3H  N1   C7  C8   113.24  3.000
 D3H  O1   C7  C8   122.33  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
 D3H  CONST_01  C1   C6  C5  C4     0.00   0.0  0
 D3H  CONST_02  C1   C2  C3  C4     0.00   0.0  0
 D3H  CONST_03  C2   C3  C4  C5     0.00   0.0  0
 D3H  CONST_04  C2   C1  C6  C5     0.00   0.0  0
 D3H  CONST_05  C3   C4  C5  C6     0.00   0.0  0
 D3H  CONST_06  C3   C2  C1  C6     0.00   0.0  0
 D3H  CONST_07  N3   C1  C6  C5   180.00   0.0  0
 D3H  CONST_08  N1   C4  C5  C6   180.00   0.0  0
 D3H  CONST_09  C2   C3  C4  N1   180.00   0.0  0
 D3H  CONST_10  N3   C1  C2  C3   180.00   0.0  0
 D3H  CONST_11  H2   C6  C5  C4   180.00   0.0  0
 D3H  CONST_12  H12  C2  C3  C4   180.00   0.0  0
 D3H  CONST_13  H9   C3  C4  C5   180.00   0.0  0
 D3H  CONST_14  H1   C5  C4  C3   180.00   0.0  0
 D3H  CONST_15  C7   N1  C4  C5   180.00   0.0  0
 D3H  CONST_16  C3   C4  N1  C7     0.00   0.0  0
 D3H  CONST_17  H5   N1  C4  C5     0.00   0.0  0
 D3H  CONST_20  O1   C7  N1  C4     0.00   0.0  0
 D3H  CONST_21  C8   C7  N1  C4   180.00   0.0  0
 D3H  Var_01    N2   C8  C7  N1  -167.76  30.0  2
 D3H  Var_02    H6   N2  C8  C7   177.30  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
 D3H  plan-1  C4   0.020
 D3H  plan-1  C5   0.020
 D3H  plan-1  C6   0.020
 D3H  plan-1  N1   0.020
 D3H  plan-1  C3   0.020
 D3H  plan-1  C2   0.020
 D3H  plan-1  C1   0.020
 D3H  plan-1  H1   0.020
 D3H  plan-1  H2   0.020
 D3H  plan-1  H9   0.020
 D3H  plan-1  H12  0.020
 D3H  plan-1  N3   0.020
 D3H  plan-2  C4   0.020
 D3H  plan-2  C8   0.020
 D3H  plan-2  N1   0.020
 D3H  plan-2  O1   0.020
 D3H  plan-2  H5   0.020
 D3H  plan-2  C7   0.020
 D3H  plan-3  C1   0.020
 D3H  plan-3  H10  0.020
 D3H  plan-3  H11  0.020
 D3H  plan-3  N3   0.020

