# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 20:11:14 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cc(C[NH2+]CCc2[nH]ccc2)ccc1c3ccccc3
#
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
 AJK  AJK  (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]azanium  ligand  42  22  .  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_AJK
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
 AJK  C8   C   CR15  0  -0.349   8.1025   0.6359   0.1203
 AJK  C3   C   CH2   0  -0.380   1.3995  -0.4316  -1.3056
 AJK  C4   C   CH2   0  -0.283   3.6994  -0.1477  -0.3780
 AJK  C1   C   CR16  0  -0.218  -0.7693   0.7612  -0.9433
 AJK  N1   N   NR15  0  -0.612   6.6696  -1.0071   0.4712
 AJK  C2   C   CR6   0   0.056  -0.0548  -0.4297  -0.9477
 AJK  C5   C   CH2   0  -0.563   4.4940   0.1539   0.8858
 AJK  C6   C   CR5   0   0.326   5.9577   0.1473   0.6073
 AJK  C7   C   CR15  0  -0.075   7.9684  -0.7287   0.1794
 AJK  C9   C   CR15  0  -0.393   6.8255   1.1913   0.3901
 AJK  C10  C   CR16  0  -0.255  -0.6979  -1.6106  -0.5977
 AJK  C13  C   CR6   0   0.058  -4.1961  -0.4432   0.1747
 AJK  C14  C   CR16  0  -0.280  -4.6579   0.2703   1.2798
 AJK  C12  C   CR6   0   0.150  -2.7697  -0.4076  -0.2152
 AJK  C11  C   CR16  0  -0.294  -2.0349  -1.5924  -0.2395
 AJK  C15  C   CR16  0  -0.243  -5.9893   0.1903   1.6594
 AJK  C16  C   CR16  0  -0.260  -6.8768  -0.5972   0.9360
 AJK  C18  C   CR16  0  -0.289  -5.0896  -1.2365  -0.5415
 AJK  C17  C   CR16  0  -0.242  -6.4240  -1.3103  -0.1651
 AJK  C    C   CR6   0  -0.105  -2.1067   0.7641  -0.5809
 AJK  N    N   NT2   1  -0.664   2.2365  -0.1461  -0.1015
 AJK  H1   H   HCR5  0   0.241   9.0129   1.1743  -0.0915
 AJK  H2   H   HCH2  0   0.321   1.7167  -1.4000  -1.6866
 AJK  H3   H   HCH2  0   0.321   1.6409   0.3318  -2.0426
 AJK  H4   H   HCH2  0   0.303   3.8787   0.6023  -1.1459
 AJK  H5   H   HCH2  0   0.300   3.9417  -1.1301  -0.7798
 AJK  H6   H   HCR6  0   0.288  -0.2890   1.6872  -1.2339
 AJK  H7   H   HNR5  0   0.409   6.2978  -1.9350   0.5933
 AJK  H8   H   HCH2  0   0.282   4.2155   1.1367   1.2706
 AJK  H9   H   HCH2  0   0.277   4.2457  -0.5772   1.6612
 AJK  H10  H   HCR5  0   0.268   8.6909  -1.5161   0.0425
 AJK  H11  H   HCR5  0   0.243   6.5645   2.2382   0.4237
 AJK  H12  H   HCR6  0   0.272  -0.1563  -2.5482  -0.6075
 AJK  H13  H   HCR6  0   0.257  -3.9725   0.8795   1.8549
 AJK  H14  H   HCR6  0   0.271  -2.5244  -2.5166   0.0388
 AJK  H15  H   HCR6  0   0.260  -6.3339   0.7409   2.5250
 AJK  H16  H   HCR6  0   0.260  -7.9161  -0.6559   1.2319
 AJK  H17  H   HCR6  0   0.258  -4.7426  -1.7913  -1.4047
 AJK  H18  H   HCR6  0   0.260  -7.1078  -1.9271  -0.7332
 AJK  H19  H   HNT2  0   0.472   1.9661   0.7597   0.2875
 AJK  H20  H   HNT2  0   0.471   2.0255  -0.8312   0.6272
 AJK  CL   CL  CL    0  -0.115  -2.9584   2.2704  -0.6427

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
 AJK  C15  C14  aromatic  1.387  0.020  1.387
 AJK  C15  C16  aromatic  1.390  0.020  1.390
 AJK  C14  C13  aromatic  1.394  0.020  1.394
 AJK  C16  C17  aromatic  1.388  0.020  1.388
 AJK  C13  C18  aromatic  1.393  0.020  1.393
 AJK  C13  C12  single    1.479  0.020  1.479
 AJK  C11  C12  aromatic  1.394  0.020  1.394
 AJK  C11  C10  aromatic  1.384  0.020  1.384
 AJK  C17  C18  aromatic  1.388  0.020  1.388
 AJK  C12  C    aromatic  1.395  0.020  1.395
 AJK  C10  C2   aromatic  1.389  0.020  1.389
 AJK  C    CL   single    1.732  0.020  1.732
 AJK  C    C1   aromatic  1.386  0.020  1.386
 AJK  C2   C1   aromatic  1.389  0.020  1.389
 AJK  C2   C3   single    1.498  0.020  1.498
 AJK  C3   N    single    1.494  0.020  1.494
 AJK  N    C4   single    1.489  0.020  1.489
 AJK  C5   C4   single    1.523  0.020  1.523
 AJK  C5   C6   single    1.490  0.020  1.490
 AJK  C6   C9   aromatic  1.375  0.020  1.375
 AJK  C6   N1   aromatic  1.363  0.020  1.363
 AJK  C9   C8   aromatic  1.419  0.020  1.419
 AJK  N1   C7   aromatic  1.360  0.020  1.360
 AJK  C8   C7   aromatic  1.372  0.020  1.372
 AJK  C8   H1   single    0.930  0.020  1.080
 AJK  C3   H2   single    0.970  0.020  1.090
 AJK  C3   H3   single    0.970  0.020  1.090
 AJK  C4   H4   single    0.970  0.020  1.090
 AJK  C4   H5   single    0.970  0.020  1.090
 AJK  C1   H6   single    0.930  0.020  1.080
 AJK  N1   H7   single    0.860  0.020  1.020
 AJK  C5   H8   single    0.970  0.020  1.090
 AJK  C5   H9   single    0.970  0.020  1.090
 AJK  C7   H10  single    0.930  0.020  1.080
 AJK  C9   H11  single    0.930  0.020  1.080
 AJK  C10  H12  single    0.930  0.020  1.080
 AJK  C14  H13  single    0.930  0.020  1.080
 AJK  C11  H14  single    0.930  0.020  1.080
 AJK  C15  H15  single    0.930  0.020  1.080
 AJK  C16  H16  single    0.930  0.020  1.080
 AJK  C18  H17  single    0.930  0.020  1.080
 AJK  C17  H18  single    0.930  0.020  1.080
 AJK  N    H19  single    0.890  0.020  1.040
 AJK  N    H20  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
 AJK  H1   C8   C9   127.00  3.000
 AJK  H1   C8   C7   125.96  3.000
 AJK  C9   C8   C7   107.05  3.000
 AJK  H3   C3   H2   108.82  3.000
 AJK  H3   C3   N    106.71  3.000
 AJK  H2   C3   N    106.80  3.000
 AJK  H3   C3   C2   112.11  3.000
 AJK  H2   C3   C2   111.59  3.000
 AJK  N    C3   C2   110.56  3.000
 AJK  H5   C4   H4   108.95  3.000
 AJK  H5   C4   N    106.75  3.000
 AJK  H4   C4   N    106.99  3.000
 AJK  H5   C4   C5   111.65  3.000
 AJK  H4   C4   C5   111.29  3.000
 AJK  N    C4   C5   111.00  3.000
 AJK  H6   C1   C    119.77  3.000
 AJK  H6   C1   C2   120.28  3.000
 AJK  C    C1   C2   119.95  3.000
 AJK  H7   N1   C7   124.56  3.000
 AJK  H7   N1   C6   125.13  3.000
 AJK  C7   N1   C6   110.29  3.000
 AJK  C10  C2   C1   119.33  3.000
 AJK  C1   C2   C3   120.09  3.000
 AJK  C10  C2   C3   120.57  3.000
 AJK  H9   C5   H8   107.10  3.000
 AJK  H9   C5   C6   110.63  3.000
 AJK  H8   C5   C6   108.70  3.000
 AJK  H9   C5   C4   109.71  3.000
 AJK  H8   C5   C4   109.74  3.000
 AJK  C6   C5   C4   110.89  3.000
 AJK  C9   C6   C5   130.25  3.000
 AJK  C9   C6   N1   107.32  3.000
 AJK  C5   C6   N1   122.38  3.000
 AJK  H10  C7   N1   121.20  3.000
 AJK  H10  C7   C8   130.97  3.000
 AJK  N1   C7   C8   107.83  3.000
 AJK  H11  C9   C6   125.38  3.000
 AJK  H11  C9   C8   127.11  3.000
 AJK  C6   C9   C8   107.51  3.000
 AJK  H12  C10  C11  119.79  3.000
 AJK  H12  C10  C2   120.14  3.000
 AJK  C11  C10  C2   120.07  3.000
 AJK  C18  C13  C12  119.79  3.000
 AJK  C12  C13  C14  121.07  3.000
 AJK  C18  C13  C14  119.11  3.000
 AJK  H13  C14  C15  119.67  3.000
 AJK  H13  C14  C13  119.96  3.000
 AJK  C15  C14  C13  120.36  3.000
 AJK  C    C12  C11  117.29  3.000
 AJK  C    C12  C13  123.21  3.000
 AJK  C11  C12  C13  119.49  3.000
 AJK  H14  C11  C12  118.86  3.000
 AJK  H14  C11  C10  119.49  3.000
 AJK  C12  C11  C10  121.65  3.000
 AJK  H15  C15  C16  120.09  3.000
 AJK  H15  C15  C14  119.68  3.000
 AJK  C16  C15  C14  120.22  3.000
 AJK  H16  C16  C17  120.16  3.000
 AJK  H16  C16  C15  120.12  3.000
 AJK  C17  C16  C15  119.73  3.000
 AJK  H17  C18  C17  119.79  3.000
 AJK  H17  C18  C13  119.73  3.000
 AJK  C17  C18  C13  120.48  3.000
 AJK  H18  C17  C18  119.69  3.000
 AJK  H18  C17  C16  120.22  3.000
 AJK  C18  C17  C16  120.09  3.000
 AJK  CL   C    C12  120.41  3.000
 AJK  CL   C    C1   117.85  3.000
 AJK  C12  C    C1   121.71  3.000
 AJK  H20  N    H19  105.55  3.000
 AJK  H20  N    C4   109.54  3.000
 AJK  H19  N    C4   109.36  3.000
 AJK  H20  N    C3   109.32  3.000
 AJK  H19  N    C3   109.14  3.000
 AJK  C4   N    C3   113.62  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
 AJK  CONST_01  N1   C6   C9   C8     0.00   0.0  0
 AJK  CONST_02  C6   N1   C7   C8     0.00   0.0  0
 AJK  CONST_03  C13  C12  C    C1   180.00   0.0  0
 AJK  CONST_04  C11  C12  C    C1     0.00   0.0  0
 AJK  CONST_05  C11  C10  C2   C1     0.00   0.0  0
 AJK  CONST_06  C9   C8   C7   N1     0.00   0.0  0
 AJK  CONST_07  C12  C11  C10  C2     0.00   0.0  0
 AJK  CONST_08  C12  C    C1   C2     0.00   0.0  0
 AJK  CONST_09  C7   C8   C9   C6     0.00   0.0  0
 AJK  CONST_10  C9   C6   N1   C7     0.00   0.0  0
 AJK  CONST_11  C13  C12  C11  C10  180.00   0.0  0
 AJK  CONST_12  C    C12  C11  C10    0.00   0.0  0
 AJK  CONST_13  C    C1   C2   C10    0.00   0.0  0
 AJK  CONST_14  C16  C15  C14  C13    0.00   0.0  0
 AJK  CONST_15  C16  C17  C18  C13    0.00   0.0  0
 AJK  CONST_16  C17  C16  C15  C14    0.00   0.0  0
 AJK  CONST_17  C17  C18  C13  C14    0.00   0.0  0
 AJK  CONST_20  C15  C14  C13  C12  180.00   0.0  0
 AJK  CONST_21  C17  C18  C13  C12  180.00   0.0  0
 AJK  CONST_23  C18  C13  C14  C15    0.00   0.0  0
 AJK  CONST_24  C18  C17  C16  C15    0.00   0.0  0
 AJK  CONST_26  C5   C6   C9   C8   180.00   0.0  0
 AJK  CONST_27  C11  C10  C2   C3   180.00   0.0  0
 AJK  CONST_28  C    C1   C2   C3   180.00   0.0  0
 AJK  CONST_29  CL   C    C1   C2   180.00   0.0  0
 AJK  CONST_30  C7   N1   C6   C5   180.00   0.0  0
 AJK  CONST_31  CL   C    C12  C13    0.00   0.0  0
 AJK  CONST_32  CL   C    C12  C11  180.00   0.0  0
 AJK  CONST_33  H7   N1   C7   C8   180.00   0.0  0
 AJK  CONST_34  H12  C10  C2   C1   180.00   0.0  0
 AJK  CONST_35  H11  C9   C6   N1   180.00   0.0  0
 AJK  CONST_36  H1   C8   C7   N1   180.00   0.0  0
 AJK  CONST_37  H14  C11  C10  C2   180.00   0.0  0
 AJK  CONST_38  H10  C7   N1   C6   180.00   0.0  0
 AJK  CONST_39  H6   C1   C2   C10  180.00   0.0  0
 AJK  CONST_40  H15  C15  C14  C13  180.00   0.0  0
 AJK  CONST_41  H18  C17  C18  C13  180.00   0.0  0
 AJK  CONST_42  H16  C16  C15  C14  180.00   0.0  0
 AJK  CONST_43  H17  C18  C13  C14  180.00   0.0  0
 AJK  CONST_44  H13  C14  C13  C12    0.00   0.0  0
 AJK  Var_01    C9   C6   C5   C4    99.55  30.0  2
 AJK  Var_02    N    C3   C2   C1    86.16  30.0  2
 AJK  Var_03    C2   C3   N    C4   179.31  30.0  1
 AJK  Var_04    N    C4   C5   C6   179.81  30.0  3
 AJK  Var_05    C5   C4   N    C3   179.79  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
 AJK  plan-1  C8   0.020
 AJK  plan-1  N1   0.020
 AJK  plan-1  C5   0.020
 AJK  plan-1  C6   0.020
 AJK  plan-1  C7   0.020
 AJK  plan-1  C9   0.020
 AJK  plan-1  H1   0.020
 AJK  plan-1  H7   0.020
 AJK  plan-1  H10  0.020
 AJK  plan-1  H11  0.020
 AJK  plan-2  C3   0.020
 AJK  plan-2  C1   0.020
 AJK  plan-2  C2   0.020
 AJK  plan-2  C10  0.020
 AJK  plan-2  C13  0.020
 AJK  plan-2  C12  0.020
 AJK  plan-2  C11  0.020
 AJK  plan-2  C    0.020
 AJK  plan-2  H6   0.020
 AJK  plan-2  H12  0.020
 AJK  plan-2  H14  0.020
 AJK  plan-2  CL   0.020
 AJK  plan-3  C13  0.020
 AJK  plan-3  C14  0.020
 AJK  plan-3  C12  0.020
 AJK  plan-3  C15  0.020
 AJK  plan-3  C16  0.020
 AJK  plan-3  C18  0.020
 AJK  plan-3  C17  0.020
 AJK  plan-3  H13  0.020
 AJK  plan-3  H15  0.020
 AJK  plan-3  H16  0.020
 AJK  plan-3  H17  0.020
 AJK  plan-3  H18  0.020

