# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 12:17:44 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: N-(2-phenylethyl)imidodicarbonimidic diamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NC(=N)NCCc1ccccc1
#
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
 8CV  8CV  'N-(2-phenylethyl)imidodicarbonimidic diamide'  ligand  30  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8CV
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
 8CV  C1   C  CR6   0   0.127   2.4706  -0.4903   0.0070
 8CV  C2   C  CH2   0  -0.557   1.0047  -0.8207   0.0203
 8CV  C3   C  CR16  0  -0.308   3.1758  -0.4227  -1.1925
 8CV  C4   C  CR16  0  -0.306   3.1446  -0.2012   1.1915
 8CV  C5   C  CH2   0  -0.208   0.1576   0.4432  -0.0973
 8CV  C6   C  CR16  0  -0.240   4.5201  -0.0744  -1.2098
 8CV  C7   C  CR16  0  -0.240   4.4894   0.1450   1.1799
 8CV  N1   N  NH1   0  -0.675  -1.2414   0.1045  -0.0888
 8CV  C8   C  CR16  0  -0.272   5.1817   0.2098  -0.0223
 8CV  C9   C  C     0   0.623  -2.1881   1.0603  -0.0344
 8CV  N2   N  NH1   0  -0.734  -3.5106   0.6180   0.0513
 8CV  N3   N  N     0  -0.734  -1.8806   2.3062  -0.0721
 8CV  C10  C  C     0   0.616  -4.0061  -0.6672   0.1395
 8CV  N4   N  N     0  -0.732  -3.2267  -1.6828   0.1865
 8CV  N5   N  NH2   0  -0.838  -5.3718  -0.7013   0.2276
 8CV  H1   H  HCH2  0   0.252   0.7670  -1.4967  -0.8055
 8CV  H2   H  HCH2  0   0.251   0.7476  -1.3413   0.9464
 8CV  H3   H  HCR6  0   0.247   2.6695  -0.6499  -2.1238
 8CV  H4   H  HCR6  0   0.247   2.6122  -0.2548   2.1345
 8CV  H5   H  HCH2  0   0.222   0.3932   1.1236   0.7277
 8CV  H6   H  HCH2  0   0.221   0.4213   0.9745  -1.0176
 8CV  H7   H  HCR6  0   0.253   5.0522  -0.0275  -2.1516
 8CV  H8   H  HCR6  0   0.253   4.9972   0.3615   2.1110
 8CV  H9   H  HNH1  0   0.417  -1.5537  -0.8569   0.0237
 8CV  H10  H  HCR6  0   0.254   6.2310   0.4752  -0.0338
 8CV  H11  H  HNH1  0   0.408  -4.1882   1.3617   0.0978
 8CV  H12  H  H     0   0.318  -2.7029   2.8956  -0.0309
 8CV  H13  H  H     0   0.342  -3.7463  -2.5501   0.2265
 8CV  H14  H  HNH2  0   0.396  -5.8940   0.0583  -0.1805
 8CV  H15  H  HNH2  0   0.397  -5.7986  -1.5973   0.0564

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
 8CV  C6   C3   aromatic  1.389  0.020  1.389
 8CV  C6   C8   aromatic  1.389  0.020  1.389
 8CV  C3   C1   aromatic  1.393  0.020  1.393
 8CV  C8   C7   aromatic  1.389  0.020  1.389
 8CV  C1   C2   single    1.503  0.020  1.503
 8CV  C1   C4   aromatic  1.393  0.020  1.393
 8CV  C7   C4   aromatic  1.389  0.020  1.389
 8CV  C2   C5   single    1.526  0.020  1.526
 8CV  C5   N1   single    1.439  0.020  1.439
 8CV  N1   C9   single    1.346  0.020  1.346
 8CV  C9   N3   double    1.284  0.020  1.284
 8CV  C9   N2   single    1.397  0.020  1.397
 8CV  N4   C10  double    1.281  0.020  1.281
 8CV  N2   C10  single    1.380  0.020  1.380
 8CV  C10  N5   single    1.369  0.020  1.369
 8CV  C2   H1   single    0.970  0.020  1.090
 8CV  C2   H2   single    0.970  0.020  1.090
 8CV  C3   H3   single    0.930  0.020  1.080
 8CV  C4   H4   single    0.930  0.020  1.080
 8CV  C5   H5   single    0.970  0.020  1.090
 8CV  C5   H6   single    0.970  0.020  1.090
 8CV  C6   H7   single    0.930  0.020  1.080
 8CV  C7   H8   single    0.930  0.020  1.080
 8CV  N1   H9   single    0.860  0.020  1.020
 8CV  C8   H10  single    0.930  0.020  1.080
 8CV  N2   H11  single    0.860  0.020  1.020
 8CV  N3   H12  single    0.890  0.020  1.040
 8CV  N4   H13  single    0.890  0.020  1.040
 8CV  N5   H14  single    0.890  0.020  1.040
 8CV  N5   H15  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
 8CV  C4   C1   C3   118.49  3.000
 8CV  C4   C1   C2   120.67  3.000
 8CV  C3   C1   C2   120.81  3.000
 8CV  H2   C2   H1   107.12  3.000
 8CV  H2   C2   C5   109.22  3.000
 8CV  H1   C2   C5   109.46  3.000
 8CV  H2   C2   C1   109.98  3.000
 8CV  H1   C2   C1   109.96  3.000
 8CV  C5   C2   C1   111.02  3.000
 8CV  H3   C3   C6   119.60  3.000
 8CV  H3   C3   C1   119.54  3.000
 8CV  C6   C3   C1   120.86  3.000
 8CV  H4   C4   C7   119.68  3.000
 8CV  H4   C4   C1   119.45  3.000
 8CV  C7   C4   C1   120.87  3.000
 8CV  H6   C5   H5   106.26  3.000
 8CV  H6   C5   N1   110.69  3.000
 8CV  H5   C5   N1   110.54  3.000
 8CV  H6   C5   C2   109.45  3.000
 8CV  H5   C5   C2   109.70  3.000
 8CV  N1   C5   C2   110.13  3.000
 8CV  H7   C6   C8   120.05  3.000
 8CV  H7   C6   C3   119.83  3.000
 8CV  C8   C6   C3   120.12  3.000
 8CV  H8   C7   C8   120.09  3.000
 8CV  H8   C7   C4   119.80  3.000
 8CV  C8   C7   C4   120.11  3.000
 8CV  H9   N1   C9   116.79  3.000
 8CV  H9   N1   C5   121.43  3.000
 8CV  C9   N1   C5   121.11  3.000
 8CV  H10  C8   C7   120.25  3.000
 8CV  H10  C8   C6   120.20  3.000
 8CV  C7   C8   C6   119.55  3.000
 8CV  N3   C9   N2   122.39  3.000
 8CV  N2   C9   N1   116.32  3.000
 8CV  N3   C9   N1   121.29  3.000
 8CV  H11  N2   C10  116.30  3.000
 8CV  H11  N2   C9   113.95  3.000
 8CV  C10  N2   C9   129.68  3.000
 8CV  H12  N3   C9   111.67  3.000
 8CV  N5   C10  N4   125.79  3.000
 8CV  N5   C10  N2   112.67  3.000
 8CV  N4   C10  N2   121.48  3.000
 8CV  H13  N4   C10  111.62  3.000
 8CV  H15  N5   H14  112.46  3.000
 8CV  H15  N5   C10  115.72  3.000
 8CV  H14  N5   C10  118.16  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
 8CV  CONST_01  C8   C6   C3   C1    0.00   0.0  0
 8CV  CONST_02  C8   C7   C4   C1    0.00   0.0  0
 8CV  CONST_03  C7   C8   C6   C3    0.00   0.0  0
 8CV  CONST_04  C7   C4   C1   C3    0.00   0.0  0
 8CV  CONST_05  C6   C3   C1   C4    0.00   0.0  0
 8CV  CONST_06  C6   C8   C7   C4    0.00   0.0  0
 8CV  CONST_07  C6   C3   C1   C2  180.00   0.0  0
 8CV  CONST_08  C7   C4   C1   C2  180.00   0.0  0
 8CV  CONST_09  H7   C6   C3   C1  180.00   0.0  0
 8CV  CONST_10  H8   C7   C4   C1  180.00   0.0  0
 8CV  CONST_11  H10  C8   C6   C3  180.00   0.0  0
 8CV  CONST_12  H4   C4   C1   C3  180.00   0.0  0
 8CV  CONST_13  H3   C3   C1   C4  180.00   0.0  0
 8CV  CONST_14  N3   C9   N1   C5    0.00   0.0  0
 8CV  CONST_15  N2   C9   N1   C5  180.00   0.0  0
 8CV  CONST_16  C10  N2   C9   N1    0.00   0.0  0
 8CV  CONST_17  N4   C10  N2   C9    0.00   0.0  0
 8CV  CONST_18  N5   C10  N2   C9  180.00   0.0  0
 8CV  CONST_19  C10  N2   C9   N3  180.00   0.0  0
 8CV  CONST_20  H12  N3   C9   N1  180.00   0.0  0
 8CV  CONST_21  H11  N2   C9   N1  180.00   0.0  0
 8CV  CONST_22  H9   N1   C9   N2    0.00   0.0  0
 8CV  CONST_23  H13  N4   C10  N2  180.00   0.0  0
 8CV  Var_01    C5   C2   C1   C3  -89.34  30.0  2
 8CV  Var_02    N1   C5   C2   C1  179.74  30.0  3
 8CV  Var_03    C9   N1   C5   C2  172.66  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
 8CV  plan-1  C1   0.020
 8CV  plan-1  C2   0.020
 8CV  plan-1  C3   0.020
 8CV  plan-1  C4   0.020
 8CV  plan-1  C6   0.020
 8CV  plan-1  C7   0.020
 8CV  plan-1  C8   0.020
 8CV  plan-1  H3   0.020
 8CV  plan-1  H4   0.020
 8CV  plan-1  H7   0.020
 8CV  plan-1  H8   0.020
 8CV  plan-1  H10  0.020
 8CV  plan-2  C5   0.020
 8CV  plan-2  N1   0.020
 8CV  plan-2  C9   0.020
 8CV  plan-2  N2   0.020
 8CV  plan-2  N3   0.020
 8CV  plan-2  C10  0.020
 8CV  plan-2  N4   0.020
 8CV  plan-2  N5   0.020
 8CV  plan-2  H9   0.020
 8CV  plan-2  H11  0.020
 8CV  plan-2  H12  0.020
 8CV  plan-2  H13  0.020
 8CV  plan-2  H14  0.020
 8CV  plan-2  H15  0.020

