# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 16:58:31 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (4Z)-4-[(4R)-4-aminocyclohexylidene]-4H-imidazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[CH]1CC[C@@](CC1)=[C]2C=NC(=N2)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
 AIM  AIM  (4Z)-4-[(4R)-4-aminocyclohexylidene]-4H-imidazol-2-amine  ligand  27  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AIM
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
 AIM  C01   C  CH2   0  -0.440   1.1513   0.2618   2.3734
 AIM  C02   C  CH1   0  -0.088  -0.1488  -0.0061   3.1339
 AIM  C03   C  CH2   0  -0.429  -1.3359   0.0480   2.1786
 AIM  C04   C  CH2   0  -0.495  -1.1567  -0.9002   0.9876
 AIM  C05   C  C     0   0.041   0.1387  -0.6319   0.2943
 AIM  C06   C  CH2   0  -0.509   1.3353  -0.6938   1.1881
 AIM  N20   N  NH2   0  -0.789  -0.3752   0.8958   4.2543
 AIM  C22   C  CR5   0   0.172   0.1955  -0.3022  -1.0146
 AIM  N23   N  N     0  -0.516  -0.8859  -0.1895  -1.8810
 AIM  C24   C  CR5   0   0.527  -0.3445   0.1520  -3.0125
 AIM  N25   N  N     0  -0.442   1.0528   0.2897  -3.0123
 AIM  C26   C  CR15  0  -0.093   1.3803   0.0132  -1.7954
 AIM  N27   N  NH2   0  -0.835  -1.0015   0.3427  -4.1693
 AIM  HC11  H  HCH2  0   0.221   1.1443   1.2943   2.0068
 AIM  HC12  H  HCH2  0   0.240   2.0051   0.1692   3.0498
 AIM  HC21  H  HCH1  0   0.218  -0.0954  -1.0224   3.5448
 AIM  HC31  H  HCH2  0   0.241  -2.2548  -0.2061   2.7105
 AIM  HC32  H  HCH2  0   0.223  -1.4557   1.0722   1.8076
 AIM  HC41  H  HCH2  0   0.248  -1.1414  -1.9315   1.3600
 AIM  HC42  H  HCH2  0   0.259  -1.9951  -0.8173   0.2982
 AIM  HC61  H  HCH2  0   0.250   1.4248  -1.7167   1.5723
 AIM  HC62  H  HCH2  0   0.253   2.2645  -0.4731   0.6645
 AIM  HN11  H  HNH2  0   0.343   0.4064   0.8327   4.8959
 AIM  HN12  H  HNH2  0   0.334  -0.3695   1.8524   3.9161
 AIM  H261  H  HCR5  0   0.273   2.4084   0.0304  -1.4600
 AIM  HN21  H  HNH2  0   0.398  -0.5291   0.8305  -4.9104
 AIM  HN22  H  HNH2  0   0.396  -2.0027   0.4338  -4.1450

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
 AIM  C01  C02   single  1.530  0.020  1.530
 AIM  C01  C06   single  1.534  0.020  1.534
 AIM  C01  HC11  single  0.970  0.020  1.090
 AIM  C01  HC12  single  0.970  0.020  1.090
 AIM  C02  C03   single  1.525  0.020  1.525
 AIM  C02  N20   single  1.456  0.020  1.456
 AIM  C02  HC21  single  0.970  0.020  1.090
 AIM  C03  C04   single  1.533  0.020  1.533
 AIM  C03  HC31  single  0.970  0.020  1.090
 AIM  C03  HC32  single  0.970  0.020  1.090
 AIM  C04  C05   single  1.493  0.020  1.493
 AIM  C04  HC41  single  0.970  0.020  1.090
 AIM  C04  HC42  single  0.970  0.020  1.090
 AIM  C05  C06   single  1.495  0.020  1.495
 AIM  C05  C22   double  1.351  0.020  1.351
 AIM  C06  HC61  single  0.970  0.020  1.090
 AIM  C06  HC62  single  0.970  0.020  1.090
 AIM  N20  HN11  single  0.890  0.020  1.040
 AIM  N20  HN12  single  0.890  0.020  1.040
 AIM  C22  N23   single  1.390  0.020  1.390
 AIM  C22  C26   single  1.454  0.020  1.454
 AIM  N23  C24   double  1.300  0.020  1.300
 AIM  C24  N25   single  1.404  0.020  1.404
 AIM  C24  N27   single  1.344  0.020  1.344
 AIM  N25  C26   double  1.290  0.020  1.290
 AIM  C26  H261  single  0.930  0.020  1.080
 AIM  N27  HN21  single  0.890  0.020  1.040
 AIM  N27  HN22  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
 AIM  HC12  C01  HC11  106.97  3.000
 AIM  HC12  C01  C06   109.38  3.000
 AIM  HC11  C01  C06   109.23  3.000
 AIM  HC12  C01  C02   109.95  3.000
 AIM  HC11  C01  C02   109.02  3.000
 AIM  C06   C01  C02   112.15  3.000
 AIM  HC21  C02  N20   107.05  3.000
 AIM  HC21  C02  C03   107.77  3.000
 AIM  N20   C02  C03   109.82  3.000
 AIM  HC21  C02  C01   107.88  3.000
 AIM  N20   C02  C01   113.97  3.000
 AIM  C03   C02  C01   110.12  3.000
 AIM  HC32  C03  HC31  106.89  3.000
 AIM  HC32  C03  C04   109.14  3.000
 AIM  HC31  C03  C04   109.46  3.000
 AIM  HC32  C03  C02   109.29  3.000
 AIM  HC31  C03  C02   109.98  3.000
 AIM  C04   C03  C02   111.95  3.000
 AIM  HC42  C04  HC41  107.30  3.000
 AIM  HC42  C04  C05   111.12  3.000
 AIM  HC41  C04  C05   108.33  3.000
 AIM  HC42  C04  C03   110.78  3.000
 AIM  HC41  C04  C03   108.63  3.000
 AIM  C05   C04  C03   110.55  3.000
 AIM  C22   C05  C06   123.76  3.000
 AIM  C22   C05  C04   122.01  3.000
 AIM  C06   C05  C04   114.16  3.000
 AIM  HC62  C06  HC61  106.73  3.000
 AIM  HC62  C06  C05   112.78  3.000
 AIM  HC61  C06  C05   108.27  3.000
 AIM  HC62  C06  C01   110.34  3.000
 AIM  HC61  C06  C01   108.68  3.000
 AIM  C05   C06  C01   109.89  3.000
 AIM  HN12  N20  HN11  105.40  3.000
 AIM  HN12  N20  C02   109.07  3.000
 AIM  HN11  N20  C02   109.19  3.000
 AIM  C26   C22  N23   106.36  3.000
 AIM  C26   C22  C05   127.42  3.000
 AIM  N23   C22  C05   126.22  3.000
 AIM  C24   N23  C22   103.88  3.000
 AIM  N27   C24  N25   118.22  3.000
 AIM  N27   C24  N23   125.65  3.000
 AIM  N25   C24  N23   116.11  3.000
 AIM  C26   N25  C24   103.40  3.000
 AIM  H261  C26  N25   122.03  3.000
 AIM  H261  C26  C22   127.71  3.000
 AIM  N25   C26  C22   110.26  3.000
 AIM  HN22  N27  HN21  116.22  3.000
 AIM  HN22  N27  C24   118.61  3.000
 AIM  HN21  N27  C24   118.27  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
 AIM  CONST_01  N25   C24  N23  C22    0.00   0.0  0
 AIM  CONST_02  C24   N25  C26  C22    0.00   0.0  0
 AIM  CONST_03  N25   C26  C22  N23    0.00   0.0  0
 AIM  CONST_04  C26   N25  C24  N23    0.00   0.0  0
 AIM  CONST_05  C26   C22  N23  C24    0.00   0.0  0
 AIM  CONST_06  N27   C24  N23  C22  180.00   0.0  0
 AIM  CONST_07  N27   C24  N25  C26  180.00   0.0  0
 AIM  CONST_09  HN22  N27  C24  N23    0.00   0.0  0
 AIM  Var_01    C04   C05  C06  C01  -55.16  30.0  1
 AIM  Var_02    C05   C06  C01  C02   54.63  30.0  1
 AIM  Var_03    C05   C04  C03  C02  -54.10  30.0  1
 AIM  Var_04    C06   C05  C04  C03   55.08  30.0  1
 AIM  Var_05    N23   C22  C05  C04   -1.13  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 AIM  chir_01  C02  C01  C03  N20  positiv

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
 AIM  plan-1  C05   0.020
 AIM  plan-1  C22   0.020
 AIM  plan-1  N23   0.020
 AIM  plan-1  C24   0.020
 AIM  plan-1  N25   0.020
 AIM  plan-1  C26   0.020
 AIM  plan-1  N27   0.020
 AIM  plan-1  H261  0.020
 AIM  plan-1  HN21  0.020
 AIM  plan-1  HN22  0.020

