# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 02:18:12 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 5-cyclopropyl-1H-imidazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1[nH]c(cn1)C2CC2
#
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
 7WG  7WG  5-cyclopropyl-1H-imidazol-2-amine  ligand  18  9  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7WG
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
 7WG  C01   C  CR15  0  -0.284  -0.1396   1.1528  -0.4957
 7WG  C02   C  CR5   0   0.346   0.3502  -0.0961  -0.2600
 7WG  N03   N  NR15  0  -0.669  -0.7692  -0.8585   0.0063
 7WG  C04   C  CR5   0   0.562  -1.8506  -0.0498  -0.0693
 7WG  N05   N  N     0  -0.489  -1.5103   1.1776  -0.3643
 7WG  N06   N  NH2   0  -0.851  -3.1339  -0.5316   0.0767
 7WG  C07   C  CH1   0  -0.356   1.7087  -0.6551  -0.2091
 7WG  C08   C  CH2   0  -0.469   2.6776  -0.2352   0.8684
 7WG  C09   C  CH2   0  -0.483   2.8827   0.2140  -0.5417
 7WG  H011  H  HCR5  0   0.240   0.4158   2.0430  -0.7505
 7WG  H031  H  HNR5  0   0.409  -0.7788  -1.8485   0.1941
 7WG  H061  H  HNH2  0   0.384  -3.2734  -1.1070   0.8951
 7WG  H062  H  HNH2  0   0.379  -3.8155   0.2117   0.0555
 7WG  H071  H  HCH1  0   0.269   1.7837  -1.6924  -0.5194
 7WG  H081  H  HCH2  0   0.249   2.3342   0.4947   1.5904
 7WG  H082  H  HCH2  0   0.252   3.3425  -0.9891   1.2707
 7WG  H091  H  HCH2  0   0.258   3.6874  -0.2280  -1.1143
 7WG  H092  H  HCH2  0   0.253   2.6931   1.2541  -0.7756

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
 7WG  C09  C08   single    1.494  0.020  1.494
 7WG  C09  C07   single    1.498  0.020  1.498
 7WG  C08  C07   single    1.509  0.020  1.509
 7WG  C07  C02   single    1.470  0.020  1.470
 7WG  C02  N03   aromatic  1.380  0.020  1.380
 7WG  C02  C01   aromatic  1.362  0.020  1.362
 7WG  N03  C04   aromatic  1.352  0.020  1.352
 7WG  C01  N05   aromatic  1.377  0.020  1.377
 7WG  C04  N05   aromatic  1.307  0.020  1.307
 7WG  C04  N06   single    1.379  0.020  1.379
 7WG  C01  H011  single    0.930  0.020  1.080
 7WG  N03  H031  single    0.860  0.020  1.020
 7WG  N06  H061  single    0.890  0.020  1.040
 7WG  N06  H062  single    0.890  0.020  1.040
 7WG  C07  H071  single    0.970  0.020  1.090
 7WG  C08  H081  single    0.970  0.020  1.090
 7WG  C08  H082  single    0.970  0.020  1.090
 7WG  C09  H091  single    0.970  0.020  1.090
 7WG  C09  H092  single    0.970  0.020  1.090

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
 7WG  H011  C01  N05   121.31  3.000
 7WG  H011  C01  C02   127.72  3.000
 7WG  N05   C01  C02   110.97  3.000
 7WG  C07   C02  N03   122.19  3.000
 7WG  N03   C02  C01   104.37  3.000
 7WG  C07   C02  C01   133.40  3.000
 7WG  H031  N03  C04   126.18  3.000
 7WG  H031  N03  C02   125.89  3.000
 7WG  C04   N03  C02   107.90  3.000
 7WG  N06   C04  N05   126.46  3.000
 7WG  N06   C04  N03   121.97  3.000
 7WG  N05   C04  N03   111.46  3.000
 7WG  C04   N05  C01   105.29  3.000
 7WG  H062  N06  H061  110.09  3.000
 7WG  H062  N06  C04   111.67  3.000
 7WG  H061  N06  C04   114.42  3.000
 7WG  H071  C07  C09   115.90  3.000
 7WG  H071  C07  C08   115.20  3.000
 7WG  C09   C07  C08    59.59  3.000
 7WG  H071  C07  C02   114.67  3.000
 7WG  C08   C07  C02   120.83  3.000
 7WG  C09   C07  C02   119.74  3.000
 7WG  H082  C08  H081  114.61  3.000
 7WG  H082  C08  C09   118.40  3.000
 7WG  H081  C08  C09   118.05  3.000
 7WG  H082  C08  C07   117.77  3.000
 7WG  H081  C08  C07   117.41  3.000
 7WG  C09   C08  C07    59.85  3.000
 7WG  H092  C09  H091  114.10  3.000
 7WG  H092  C09  C08   117.94  3.000
 7WG  H091  C09  C08   118.60  3.000
 7WG  H092  C09  C07   117.90  3.000
 7WG  H091  C09  C07   117.60  3.000
 7WG  C08   C09  C07    60.56  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
 7WG  CONST_01  C04   N03  C02  C01    0.00   0.0  0
 7WG  CONST_02  N03   C04  N05  C01    0.00   0.0  0
 7WG  CONST_03  N05   C04  N03  C02    0.00   0.0  0
 7WG  CONST_04  C04   N05  C01  C02    0.00   0.0  0
 7WG  CONST_05  N05   C01  C02  N03    0.00   0.0  0
 7WG  CONST_06  C07   C02  N03  C04  180.00   0.0  0
 7WG  CONST_07  C07   C02  C01  N05  180.00   0.0  0
 7WG  CONST_08  N06   C04  N05  C01  180.00   0.0  0
 7WG  CONST_09  N06   C04  N03  C02  180.00   0.0  0
 7WG  CONST_10  H031  N03  C02  C01  180.00   0.0  0
 7WG  CONST_11  H011  C01  C02  N03  180.00   0.0  0
 7WG  CONST_13  H062  N06  C04  N03  180.00   0.0  0
 7WG  Var_01    C09   C07  C02  C01   -4.15  30.0  2
 7WG  Var_02    C08   C09  C07  C02  110.43  30.0  1

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
 7WG  chir_01  C07  C09  C08  C02  both

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
 7WG  plan-1  C01   0.020
 7WG  plan-1  C02   0.020
 7WG  plan-1  N03   0.020
 7WG  plan-1  C04   0.020
 7WG  plan-1  N05   0.020
 7WG  plan-1  N06   0.020
 7WG  plan-1  C07   0.020
 7WG  plan-1  H011  0.020
 7WG  plan-1  H031  0.020
 7WG  plan-2  C04   0.020
 7WG  plan-2  N06   0.020
 7WG  plan-2  H061  0.020
 7WG  plan-2  H062  0.020

