# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 09:05:13 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: (2E)-2-(4-carbamimidoyl-2,3-dihydro-1H-inden-1-ylidene)hydrazinecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)N/N=C/1CCc2c(cccc/12)C(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
 CG  CG  (2E)-2-(4-carbamimidoyl-2,3-dihydro-1H-inden-1-ylidene)hydrazinecarboximidamide  ligand  31  17  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CG
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
 CG  C1    C  CR16  0  -0.307  23.3733  -1.8783  -38.1155
 CG  C2    C  CR56  0   0.097  23.2724  -3.0743  -38.8161
 CG  C3    C  CR56  0   0.049  23.9851  -3.2922  -39.9927
 CG  C4    C  CR6   0  -0.053  24.7956  -2.2844  -40.5107
 CG  C5    C  C     0   0.313  25.5634  -2.4744  -41.7744
 CG  N6    N  N     0  -0.640  26.2683  -3.5031  -42.0549
 CG  N7    N  NH2   0  -0.795  25.5096  -1.4168  -42.6296
 CG  C8    C  CR16  0  -0.281  24.8814  -1.0776  -39.8158
 CG  C9    C  CR16  0  -0.250  24.1896  -0.8819  -38.6246
 CG  C10   C  CH2   0  -0.523  23.7103  -4.6681  -40.5421
 CG  C11   C  CH2   0  -0.557  22.5889  -5.2314  -39.6492
 CG  C12   C  CR5   0   0.183  22.4479  -4.2409  -38.5211
 CG  N13   N  N     0  -0.241  21.7347  -4.3215  -37.4695
 CG  N14   N  NH1   0  -0.511  20.9885  -5.4132  -37.2712
 CG  C15   C  C     0   0.562  20.1566  -5.5105  -36.1760
 CG  N16   N  N     0  -0.715  19.3709  -6.5207  -36.1248
 CG  N17   N  NH2   0  -0.833  20.3212  -4.5319  -35.2417
 CG  H11   H  HCR6  0   0.256  22.8180  -1.7259  -37.1988
 CG  HN61  H  H     0   0.332  26.2875  -4.1491  -41.2755
 CG  HN71  H  HNH2  0   0.385  25.9117  -1.5526  -43.5435
 CG  HN72  H  HNH2  0   0.394  24.6982  -0.8227  -42.6096
 CG  H81   H  HCR6  0   0.264  25.5070  -0.2821  -40.2001
 CG  H91   H  HCR6  0   0.263  24.2840   0.0608  -38.1020
 CG  H101  H  HCH2  0   0.268  23.4258  -4.6380  -41.5944
 CG  H102  H  HCH2  0   0.268  24.5981  -5.2994  -40.4788
 CG  H111  H  HCH2  0   0.281  21.6465  -5.3094  -40.1994
 CG  H112  H  HCH2  0   0.275  22.8224  -6.2336  -39.2821
 CG  H141  H  HNH1  0   0.403  20.8911  -6.1320  -37.9766
 CG  H161  H  H     0   0.323  18.8286  -6.5127  -35.2697
 CG  H171  H  HNH2  0   0.394  19.5594  -4.3937  -34.5997
 CG  H172  H  HNH2  0   0.396  20.7851  -3.6865  -35.5338

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
 CG  C1   C2    aromatic  1.390  0.020  1.390
 CG  C1   C9    aromatic  1.385  0.020  1.385
 CG  C1   H11   single    0.930  0.020  1.080
 CG  C2   C3    aromatic  1.393  0.020  1.393
 CG  C2   C12   single    1.459  0.020  1.459
 CG  C3   C4    aromatic  1.393  0.020  1.393
 CG  C3   C10   single    1.507  0.020  1.507
 CG  C4   C5    single    1.491  0.020  1.491
 CG  C4   C8    aromatic  1.395  0.020  1.395
 CG  C5   N6    double    1.278  0.020  1.278
 CG  C5   N7    single    1.361  0.020  1.361
 CG  N6   HN61  single    0.890  0.020  1.040
 CG  N7   HN71  single    0.890  0.020  1.040
 CG  N7   HN72  single    0.890  0.020  1.040
 CG  C8   C9    aromatic  1.391  0.020  1.391
 CG  C8   H81   single    0.930  0.020  1.080
 CG  C9   H91   single    0.930  0.020  1.080
 CG  C10  C11   single    1.540  0.020  1.540
 CG  C10  H101  single    0.970  0.020  1.090
 CG  C10  H102  single    0.970  0.020  1.090
 CG  C11  C12   single    1.508  0.020  1.508
 CG  C11  H111  single    0.970  0.020  1.090
 CG  C11  H112  single    0.970  0.020  1.090
 CG  C12  N13   double    1.273  0.020  1.273
 CG  N13  N14   single    1.337  0.020  1.337
 CG  N14  C15   single    1.379  0.020  1.379
 CG  N14  H141  single    0.860  0.020  1.020
 CG  C15  N16   double    1.281  0.020  1.281
 CG  C15  N17   single    1.363  0.020  1.363
 CG  N16  H161  single    0.890  0.020  1.040
 CG  N17  H171  single    0.890  0.020  1.040
 CG  N17  H172  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
 CG  H11   C1   C9    120.81  3.000
 CG  H11   C1   C2    120.72  3.000
 CG  C9    C1   C2    118.46  3.000
 CG  C12   C2   C3    109.57  3.000
 CG  C12   C2   C1    128.85  3.000
 CG  C3    C2   C1    121.56  3.000
 CG  C10   C3   C4    129.13  3.000
 CG  C10   C3   C2    110.95  3.000
 CG  C4    C3   C2    119.91  3.000
 CG  C8    C4   C5    120.05  3.000
 CG  C8    C4   C3    118.44  3.000
 CG  C5    C4   C3    121.51  3.000
 CG  N7    C5   N6    120.61  3.000
 CG  N7    C5   C4    114.41  3.000
 CG  N6    C5   C4    124.93  3.000
 CG  HN61  N6   C5    110.80  3.000
 CG  HN72  N7   HN71  114.80  3.000
 CG  HN72  N7   C5    118.58  3.000
 CG  HN71  N7   C5    116.70  3.000
 CG  H81   C8   C9    119.20  3.000
 CG  H81   C8   C4    119.63  3.000
 CG  C9    C8   C4    121.16  3.000
 CG  H91   C9   C8    119.52  3.000
 CG  H91   C9   C1    120.04  3.000
 CG  C8    C9   C1    120.44  3.000
 CG  H102  C10  H101  106.51  3.000
 CG  H102  C10  C11   110.31  3.000
 CG  H101  C10  C11   112.31  3.000
 CG  H102  C10  C3    111.03  3.000
 CG  H101  C10  C3    111.98  3.000
 CG  C11   C10  C3    104.80  3.000
 CG  H112  C11  H111  106.72  3.000
 CG  H112  C11  C12   111.79  3.000
 CG  H111  C11  C12   110.03  3.000
 CG  H112  C11  C10   112.01  3.000
 CG  H111  C11  C10   111.20  3.000
 CG  C12   C11  C10   105.16  3.000
 CG  N13   C12  C11   128.96  3.000
 CG  N13   C12  C2    122.29  3.000
 CG  C11   C12  C2    108.74  3.000
 CG  N14   N13  C12   119.13  3.000
 CG  H141  N14  C15   116.46  3.000
 CG  H141  N14  N13   122.03  3.000
 CG  C15   N14  N13   120.81  3.000
 CG  N17   C15  N16   127.81  3.000
 CG  N17   C15  N14   114.89  3.000
 CG  N16   C15  N14   117.23  3.000
 CG  H161  N16  C15   110.86  3.000
 CG  H172  N17  H171  114.74  3.000
 CG  H172  N17  C15   117.35  3.000
 CG  H171  N17  C15   116.40  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
 CG  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 CG  CONST_02  C4    C8   C9   C1      0.00   0.0  0
 CG  CONST_03  C8    C9   C1   C2      0.00   0.0  0
 CG  CONST_04  C8    C4   C3   C2      0.00   0.0  0
 CG  CONST_05  C9    C1   C2   C3      0.00   0.0  0
 CG  CONST_06  C9    C8   C4   C3      0.00   0.0  0
 CG  CONST_07  C5    C4   C3   C2    180.00   0.0  0
 CG  CONST_08  C10   C3   C4   C5      0.00   0.0  0
 CG  CONST_09  C9    C8   C4   C5    180.00   0.0  0
 CG  CONST_10  H81   C8   C9   C1    180.00   0.0  0
 CG  CONST_11  H91   C9   C1   C2    180.00   0.0  0
 CG  CONST_12  H11   C1   C2   C3    180.00   0.0  0
 CG  CONST_13  HN61  N6   C5   C4      0.00   0.0  0
 CG  CONST_14  HN71  N7   C5   C4    180.00   0.0  0
 CG  CONST_16  N16   C15  N14  N13   180.00   0.0  0
 CG  CONST_17  N17   C15  N14  N13     0.00   0.0  0
 CG  CONST_18  H161  N16  C15  N14   180.00   0.0  0
 CG  CONST_21  H141  N14  C15  N16     0.00   0.0  0
 CG  Var_01    C11   C12  C2   C1    174.58  30.0  1
 CG  Var_02    C11   C10  C3   C2      6.88  30.0  1
 CG  Var_03    C10   C11  C12  C2      7.92  30.0  1
 CG  Var_04    C12   C11  C10  C3     -8.73  30.0  1
 CG  Var_05    N6    C5   C4   C3    -46.75  30.0  2
 CG  Var_06    C15   N14  N13  C12  -177.00  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
 CG  plan-1  C4    0.020
 CG  plan-1  C5    0.020
 CG  plan-1  N6    0.020
 CG  plan-1  N7    0.020
 CG  plan-1  HN61  0.020
 CG  plan-1  HN71  0.020
 CG  plan-1  HN72  0.020
 CG  plan-2  C1    0.020
 CG  plan-2  C2    0.020
 CG  plan-2  C3    0.020
 CG  plan-2  C4    0.020
 CG  plan-2  C5    0.020
 CG  plan-2  C8    0.020
 CG  plan-2  C9    0.020
 CG  plan-2  C10   0.020
 CG  plan-2  C12   0.020
 CG  plan-2  H11   0.020
 CG  plan-2  H81   0.020
 CG  plan-2  H91   0.020
 CG  plan-3  N13   0.020
 CG  plan-3  N14   0.020
 CG  plan-3  C15   0.020
 CG  plan-3  N16   0.020
 CG  plan-3  N17   0.020
 CG  plan-3  H141  0.020
 CG  plan-3  H161  0.020
 CG  plan-3  H171  0.020
 CG  plan-3  H172  0.020

