# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 03:24:08 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 2-carbamimidoyl-N,N-diphenylhydrazinecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NNC(=O)N(c1ccccc1)c2ccccc2
#
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
 4ND  4ND  2-carbamimidoyl-N,N-diphenylhydrazinecarboxamide  ligand  35  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4ND
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
 4ND  C1    C  C     0   0.696   3.4571  3.9057  -1.7417
 4ND  O1    O  O     0  -0.486   3.1807  2.7977  -1.3292
 4ND  N5    N  NT    0  -0.676   4.6390  4.1820  -2.3948
 4ND  C3    C  CR6   0   0.213   5.0989  5.5034  -2.6501
 4ND  C4    C  CR16  0  -0.252   5.2831  5.9233  -3.9632
 4ND  C5    C  CR16  0  -0.256   5.7616  7.1998  -4.2188
 4ND  C6    C  CR16  0  -0.249   6.0456  8.0639  -3.1687
 4ND  C7    C  CR16  0  -0.254   5.8583  7.6438  -1.8586
 4ND  C8    C  CR16  0  -0.265   5.3959  6.3621  -1.5959
 4ND  C9    C  CR6   0   0.321   5.4779  3.1076  -2.7936
 4ND  C10   C  CR16  0  -0.281   6.8011  3.0788  -2.3684
 4ND  C11   C  CR16  0  -0.254   7.6426  2.0576  -2.7870
 4ND  C12   C  CR16  0  -0.258   7.1653  1.0554  -3.6204
 4ND  C13   C  CR16  0  -0.259   5.8420  1.0857  -4.0423
 4ND  C14   C  CR16  0  -0.277   5.0006  2.1123  -3.6401
 4ND  N4    N  NH1   0  -0.550   2.6108  4.9744  -1.6241
 4ND  N3    N  NH1   0  -0.499   1.4882  4.8625  -0.8720
 4ND  N2    N  NH2   0  -0.824  -0.7908  4.9291  -0.6415
 4ND  N1    N  N     0  -0.695   0.0702  4.5222  -2.7438
 4ND  C15   C  C     0   0.543   0.2593  4.7838  -1.5099
 4ND  HC41  H  HCR6  0   0.268   5.0538  5.2512  -4.7806
 4ND  HC51  H  HCR6  0   0.265   5.9057  7.5223  -5.2416
 4ND  HC61  H  HCR6  0   0.264   6.4142  9.0605  -3.3724
 4ND  HC71  H  HCR6  0   0.265   6.0833  8.3094  -1.0358
 4ND  HC81  H  HCR6  0   0.274   5.2682  6.0276  -0.5739
 4ND  H101  H  HCR6  0   0.266   7.1766  3.8549  -1.7131
 4ND  H111  H  HCR6  0   0.261   8.6718  2.0431  -2.4531
 4ND  H121  H  HCR6  0   0.259   7.8217  0.2586  -3.9446
 4ND  H131  H  HCR6  0   0.261   5.4636  0.3124  -4.6981
 4ND  H141  H  HCR6  0   0.263   3.9780  2.1419  -3.9927
 4ND  HN41  H  HNH1  0   0.418   2.8460  5.8846  -1.9920
 4ND  HN31  H  HNH1  0   0.401   1.5320  5.3004   0.0362
 4ND  HN21  H  HNH2  0   0.386  -1.6801  5.0600  -1.0950
 4ND  HN22  H  HNH2  0   0.386  -0.6621  5.5484   0.1433
 4ND  HN11  H  H     0   0.323   0.9499  4.3700  -3.2227

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
 4ND  C1   O1    double    1.214  0.020  1.214
 4ND  C1   N5    single    1.378  0.020  1.378
 4ND  C1   N4    single    1.368  0.020  1.368
 4ND  N5   C3    single    1.422  0.020  1.422
 4ND  N5   C9    single    1.420  0.020  1.420
 4ND  C3   C4    aromatic  1.391  0.020  1.391
 4ND  C3   C8    aromatic  1.392  0.020  1.392
 4ND  C4   C5    aromatic  1.387  0.020  1.387
 4ND  C4   HC41  single    0.930  0.020  1.080
 4ND  C5   C6    aromatic  1.389  0.020  1.389
 4ND  C5   HC51  single    0.930  0.020  1.080
 4ND  C6   C7    aromatic  1.389  0.020  1.389
 4ND  C6   HC61  single    0.930  0.020  1.080
 4ND  C7   C8    aromatic  1.388  0.020  1.388
 4ND  C7   HC71  single    0.930  0.020  1.080
 4ND  C8   HC81  single    0.930  0.020  1.080
 4ND  C9   C10   aromatic  1.390  0.020  1.390
 4ND  C9   C14   aromatic  1.391  0.020  1.391
 4ND  C10  C11   aromatic  1.388  0.020  1.388
 4ND  C10  H101  single    0.930  0.020  1.080
 4ND  C11  C12   aromatic  1.388  0.020  1.388
 4ND  C11  H111  single    0.930  0.020  1.080
 4ND  C12  C13   aromatic  1.389  0.020  1.389
 4ND  C12  H121  single    0.930  0.020  1.080
 4ND  C13  C14   aromatic  1.387  0.020  1.387
 4ND  C13  H131  single    0.930  0.020  1.080
 4ND  C14  H141  single    0.930  0.020  1.080
 4ND  N4   N3    single    1.356  0.020  1.356
 4ND  N4   HN41  single    0.860  0.020  1.020
 4ND  N3   C15   single    1.387  0.020  1.387
 4ND  N3   HN31  single    0.890  0.020  1.040
 4ND  N2   C15   single    1.370  0.020  1.370
 4ND  N2   HN21  single    0.890  0.020  1.040
 4ND  N2   HN22  single    0.890  0.020  1.040
 4ND  N1   C15   double    1.275  0.020  1.275
 4ND  N1   HN11  single    0.890  0.020  1.040

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
 4ND  N4    C1   N5    114.49  3.000
 4ND  N4    C1   O1    122.87  3.000
 4ND  N5    C1   O1    122.62  3.000
 4ND  C9    N5   C3    117.48  3.000
 4ND  C9    N5   C1    119.20  3.000
 4ND  C3    N5   C1    123.27  3.000
 4ND  C8    C3   C4    120.04  3.000
 4ND  C8    C3   N5    120.41  3.000
 4ND  C4    C3   N5    119.52  3.000
 4ND  HC41  C4   C5    120.34  3.000
 4ND  HC41  C4   C3    119.82  3.000
 4ND  C5    C4   C3    119.84  3.000
 4ND  HC51  C5   C6    120.12  3.000
 4ND  HC51  C5   C4    119.63  3.000
 4ND  C6    C5   C4    120.24  3.000
 4ND  HC61  C6   C7    120.15  3.000
 4ND  HC61  C6   C5    120.02  3.000
 4ND  C7    C6   C5    119.83  3.000
 4ND  HC71  C7   C8    119.57  3.000
 4ND  HC71  C7   C6    120.22  3.000
 4ND  C8    C7   C6    120.20  3.000
 4ND  HC81  C8   C7    120.22  3.000
 4ND  HC81  C8   C3    119.95  3.000
 4ND  C7    C8   C3    119.84  3.000
 4ND  C14   C9   C10   119.86  3.000
 4ND  C14   C9   N5    120.63  3.000
 4ND  C10   C9   N5    119.47  3.000
 4ND  H101  C10  C11   119.97  3.000
 4ND  H101  C10  C9    120.03  3.000
 4ND  C11   C10  C9    120.01  3.000
 4ND  H111  C11  C12   120.17  3.000
 4ND  H111  C11  C10   119.57  3.000
 4ND  C12   C11  C10   120.25  3.000
 4ND  H121  C12  C13   120.19  3.000
 4ND  H121  C12  C11   120.19  3.000
 4ND  C13   C12  C11   119.61  3.000
 4ND  H131  C13  C14   119.51  3.000
 4ND  H131  C13  C12   120.10  3.000
 4ND  C14   C13  C12   120.39  3.000
 4ND  H141  C14  C13   119.94  3.000
 4ND  H141  C14  C9    120.20  3.000
 4ND  C13   C14  C9    119.87  3.000
 4ND  HN41  N4   N3    118.00  3.000
 4ND  HN41  N4   C1    121.93  3.000
 4ND  N3    N4   C1    119.69  3.000
 4ND  HN31  N3   C15   118.49  3.000
 4ND  HN31  N3   N4    115.30  3.000
 4ND  C15   N3   N4    118.90  3.000
 4ND  HN22  N2   HN21  112.55  3.000
 4ND  HN22  N2   C15   117.44  3.000
 4ND  HN21  N2   C15   113.91  3.000
 4ND  HN11  N1   C15   111.06  3.000
 4ND  N1    C15  N2    121.41  3.000
 4ND  N1    C15  N3    126.01  3.000
 4ND  N2    C15  N3    112.43  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
 4ND  CONST_01  C6    C5   C4   C3      0.00   0.0  0
 4ND  CONST_02  C6    C7   C8   C3      0.00   0.0  0
 4ND  CONST_03  C7    C8   C3   C4      0.00   0.0  0
 4ND  CONST_04  C7    C6   C5   C4      0.00   0.0  0
 4ND  CONST_05  C8    C3   C4   C5      0.00   0.0  0
 4ND  CONST_06  C8    C7   C6   C5      0.00   0.0  0
 4ND  CONST_07  C12   C11  C10  C9      0.00   0.0  0
 4ND  CONST_08  C12   C13  C14  C9      0.00   0.0  0
 4ND  CONST_09  C13   C14  C9   C10     0.00   0.0  0
 4ND  CONST_10  C13   C12  C11  C10     0.00   0.0  0
 4ND  CONST_11  C14   C9   C10  C11     0.00   0.0  0
 4ND  CONST_12  C14   C13  C12  C11     0.00   0.0  0
 4ND  CONST_13  C5    C4   C3   N5    180.00   0.0  0
 4ND  CONST_14  C7    C8   C3   N5    180.00   0.0  0
 4ND  CONST_15  C11   C10  C9   N5    180.00   0.0  0
 4ND  CONST_16  C13   C14  C9   N5    180.00   0.0  0
 4ND  CONST_17  HC51  C5   C4   C3    180.00   0.0  0
 4ND  CONST_18  HC71  C7   C8   C3    180.00   0.0  0
 4ND  CONST_19  HC81  C8   C3   C4    180.00   0.0  0
 4ND  CONST_20  HC61  C6   C5   C4    180.00   0.0  0
 4ND  CONST_21  HC41  C4   C5   C6    180.00   0.0  0
 4ND  CONST_22  H111  C11  C10  C9    180.00   0.0  0
 4ND  CONST_23  H131  C13  C14  C9    180.00   0.0  0
 4ND  CONST_24  H141  C14  C9   C10   180.00   0.0  0
 4ND  CONST_25  H121  C12  C11  C10   180.00   0.0  0
 4ND  CONST_26  H101  C10  C11  C12   180.00   0.0  0
 4ND  CONST_27  C3    N5   C1   O1    180.00   0.0  0
 4ND  CONST_28  C9    N5   C1   O1      0.00   0.0  0
 4ND  CONST_29  N4    C1   N5   C3      0.00   0.0  0
 4ND  CONST_30  N4    C1   N5   C9    180.00   0.0  0
 4ND  CONST_31  N3    N4   C1   O1      0.00   0.0  0
 4ND  CONST_32  N3    N4   C1   N5    180.00   0.0  0
 4ND  CONST_33  N2    C15  N3   N4    180.00   0.0  0
 4ND  CONST_35  HN41  N4   C1   O1    180.00   0.0  0
 4ND  CONST_36  HN21  N2   C15  N3    180.00   0.0  0
 4ND  CONST_38  HN11  N1   C15  N3      0.00   0.0  0
 4ND  Var_01    C10   C9   N5   C3     53.38  30.0  2
 4ND  Var_02    C9    N5   C3   C4     63.68  30.0  2
 4ND  Var_03    C15   N3   N4   C1   -107.20  30.0  2

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
 4ND  plan-1  N5    0.020
 4ND  plan-1  C3    0.020
 4ND  plan-1  C4    0.020
 4ND  plan-1  C5    0.020
 4ND  plan-1  C6    0.020
 4ND  plan-1  C7    0.020
 4ND  plan-1  C8    0.020
 4ND  plan-1  HC41  0.020
 4ND  plan-1  HC51  0.020
 4ND  plan-1  HC61  0.020
 4ND  plan-1  HC71  0.020
 4ND  plan-1  HC81  0.020
 4ND  plan-2  N5    0.020
 4ND  plan-2  C9    0.020
 4ND  plan-2  C10   0.020
 4ND  plan-2  C11   0.020
 4ND  plan-2  C12   0.020
 4ND  plan-2  C13   0.020
 4ND  plan-2  C14   0.020
 4ND  plan-2  H101  0.020
 4ND  plan-2  H111  0.020
 4ND  plan-2  H121  0.020
 4ND  plan-2  H131  0.020
 4ND  plan-2  H141  0.020
 4ND  plan-3  C1    0.020
 4ND  plan-3  O1    0.020
 4ND  plan-3  N5    0.020
 4ND  plan-3  C3    0.020
 4ND  plan-3  C9    0.020
 4ND  plan-3  N4    0.020
 4ND  plan-3  N3    0.020
 4ND  plan-3  HN41  0.020
 4ND  plan-4  N4    0.020
 4ND  plan-4  N3    0.020
 4ND  plan-4  N2    0.020
 4ND  plan-4  N1    0.020
 4ND  plan-4  C15   0.020
 4ND  plan-4  HN31  0.020
 4ND  plan-4  HN21  0.020
 4ND  plan-4  HN22  0.020
 4ND  plan-4  HN11  0.020

