# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 03:59:50 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 4'-[(2-aminoethyl)carbamoyl]-2,2'-bipyridine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCNC(=O)c1ccnc(c1)c2cc(ccn2)C(O)=O
#
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
 KC6  KC6  '4'-[(2-aminoethyl)carbamoyl]-2,2'-bipyridine-4-carboxylic acid'  ligand  35  21  .  2021-08-12  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KC6
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
 KC6  O01   O  O     0  -0.422  -5.4889  -1.7961   0.1405
 KC6  C02   C  C     0   0.543  -5.4790  -0.5913   0.1557
 KC6  C03   C  CR6   0   0.031  -4.2274   0.2170   0.0815
 KC6  C04   C  CR16  0  -0.332  -4.2301   1.6061   0.0843
 KC6  C05   C  CR16  0  -0.058  -3.0074   2.2580   0.0121
 KC6  N06   N  N     0  -0.423  -1.8478   1.6258  -0.0569
 KC6  C07   C  CR6   0   0.216  -1.8411   0.2959  -0.0588
 KC6  C08   C  CR6   0   0.217  -0.5187  -0.3704  -0.1346
 KC6  C09   C  CR16  0  -0.324   0.6526   0.3742  -0.2288
 KC6  C10   C  CR6   0   0.069   1.8695  -0.2905  -0.2724
 KC6  C11   C  C     0   0.534   3.1254   0.5227  -0.3902
 KC6  N12   N  NH1   0  -0.649   4.2210  -0.0269   0.1489
 KC6  C13   C  CH2   0  -0.265   5.5227   0.6057   0.1355
 KC6  C14   C  CH2   0  -0.307   6.6253  -0.4424   0.1315
 KC6  N15   N  NH2   0  -0.800   7.9196   0.2154   0.1669
 KC6  O16   O  O     0  -0.479   3.1097   1.6086  -0.9505
 KC6  C17   C  CR16  0  -0.358   1.8663  -1.6792  -0.2479
 KC6  C18   C  CR16  0  -0.058   0.6444  -2.3325  -0.1716
 KC6  N19   N  N     0  -0.428  -0.5153  -1.7006  -0.1103
 KC6  C20   C  CR16  0  -0.313  -3.0138  -0.4502   0.0082
 KC6  O21   O  OH1   0  -0.586  -6.5634   0.1580   0.2409
 KC6  H04   H  HCR6  0   0.285  -5.1406   2.1846   0.1404
 KC6  H05   H  HCR6  0   0.276  -2.9707   3.3409   0.0116
 KC6  H09   H  HCR6  0   0.275   0.6080   1.4531  -0.2572
 KC6  HN12  H  HNH1  0   0.407   4.1155  -0.8426   0.7322
 KC6  H13   H  HCH2  0   0.248   5.6059   1.2289  -0.7535
 KC6  H13A  H  HCH2  0   0.237   5.6338   1.2633   1.0047
 KC6  H14   H  HCH2  0   0.204   6.4624  -1.1447   0.9622
 KC6  H14A  H  HCH2  0   0.232   6.5535  -1.0260  -0.7887
 KC6  HN15  H  HNH2  0   0.344   8.0788   0.6003   1.0897
 KC6  HN1A  H  HNH2  0   0.354   8.6494  -0.4706   0.0268
 KC6  H17   H  HCR6  0   0.278   2.7752  -2.2622  -0.3105
 KC6  H18   H  HCR6  0   0.274   0.6091  -3.4156  -0.1625
 KC6  H20   H  HCR6  0   0.281  -2.9691  -1.5294   0.0039
 KC6  HO21  H  HOH1  0   0.494  -7.3552  -0.3994   0.2868

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
 KC6  O01  C02   double    1.205  0.020  1.205
 KC6  C02  C03   single    1.492  0.020  1.492
 KC6  C02  O21   single    1.321  0.020  1.321
 KC6  C03  C04   aromatic  1.389  0.020  1.389
 KC6  C03  C20   aromatic  1.387  0.020  1.387
 KC6  C04  C05   aromatic  1.388  0.020  1.388
 KC6  C05  N06   aromatic  1.323  0.020  1.323
 KC6  N06  C07   aromatic  1.330  0.020  1.330
 KC6  C07  C08   single    1.483  0.020  1.483
 KC6  C07  C20   aromatic  1.392  0.020  1.392
 KC6  C08  C09   aromatic  1.391  0.020  1.391
 KC6  C08  N19   aromatic  1.331  0.020  1.331
 KC6  C09  C10   aromatic  1.387  0.020  1.387
 KC6  C10  C11   single    1.501  0.020  1.501
 KC6  C10  C17   aromatic  1.389  0.020  1.389
 KC6  C11  N12   single    1.339  0.020  1.339
 KC6  C11  O16   double    1.222  0.020  1.222
 KC6  N12  C13   single    1.447  0.020  1.447
 KC6  C13  C14   single    1.521  0.020  1.521
 KC6  C14  N15   single    1.452  0.020  1.452
 KC6  C17  C18   aromatic  1.388  0.020  1.388
 KC6  C18  N19   aromatic  1.322  0.020  1.322
 KC6  C04  H04   single    0.930  0.020  1.080
 KC6  C05  H05   single    0.930  0.020  1.080
 KC6  C09  H09   single    0.930  0.020  1.080
 KC6  N12  HN12  single    0.860  0.020  1.020
 KC6  C13  H13   single    0.970  0.020  1.090
 KC6  C13  H13A  single    0.970  0.020  1.090
 KC6  C14  H14   single    0.970  0.020  1.090
 KC6  C14  H14A  single    0.970  0.020  1.090
 KC6  N15  HN15  single    0.890  0.020  1.040
 KC6  N15  HN1A  single    0.890  0.020  1.040
 KC6  C17  H17   single    0.930  0.020  1.080
 KC6  C18  H18   single    0.930  0.020  1.080
 KC6  C20  H20   single    0.930  0.020  1.080
 KC6  O21  HO21  single    0.850  0.020  0.980

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
 KC6  O21   C02  C03   112.63  3.000
 KC6  O21   C02  O01   124.14  3.000
 KC6  C03   C02  O01   123.23  3.000
 KC6  C20   C03  C04   118.88  3.000
 KC6  C20   C03  C02   118.44  3.000
 KC6  C04   C03  C02   122.69  3.000
 KC6  H04   C04  C05   119.60  3.000
 KC6  H04   C04  C03   122.50  3.000
 KC6  C05   C04  C03   117.90  3.000
 KC6  H05   C05  N06   116.62  3.000
 KC6  H05   C05  C04   119.96  3.000
 KC6  N06   C05  C04   123.42  3.000
 KC6  C07   N06  C05   118.85  3.000
 KC6  C20   C07  C08   120.87  3.000
 KC6  C20   C07  N06   122.13  3.000
 KC6  C08   C07  N06   117.00  3.000
 KC6  N19   C08  C09   122.29  3.000
 KC6  N19   C08  C07   116.78  3.000
 KC6  C09   C08  C07   120.92  3.000
 KC6  H09   C09  C10   120.92  3.000
 KC6  H09   C09  C08   120.11  3.000
 KC6  C10   C09  C08   118.96  3.000
 KC6  C17   C10  C11   123.03  3.000
 KC6  C17   C10  C09   118.45  3.000
 KC6  C11   C10  C09   118.48  3.000
 KC6  O16   C11  N12   124.04  3.000
 KC6  O16   C11  C10   120.45  3.000
 KC6  N12   C11  C10   115.51  3.000
 KC6  HN12  N12  C13   116.94  3.000
 KC6  HN12  N12  C11   118.63  3.000
 KC6  C13   N12  C11   123.56  3.000
 KC6  H13A  C13  H13   107.25  3.000
 KC6  H13A  C13  C14   110.00  3.000
 KC6  H13   C13  C14   109.69  3.000
 KC6  H13A  C13  N12   110.25  3.000
 KC6  H13   C13  N12   109.05  3.000
 KC6  C14   C13  N12   110.53  3.000
 KC6  H14A  C14  H14   106.59  3.000
 KC6  H14A  C14  N15   108.73  3.000
 KC6  H14   C14  N15   113.75  3.000
 KC6  H14A  C14  C13   108.83  3.000
 KC6  H14   C14  C13   109.31  3.000
 KC6  N15   C14  C13   109.50  3.000
 KC6  HN1A  N15  HN15  105.70  3.000
 KC6  HN1A  N15  C14   109.42  3.000
 KC6  HN15  N15  C14   109.54  3.000
 KC6  H17   C17  C18   119.30  3.000
 KC6  H17   C17  C10   122.40  3.000
 KC6  C18   C17  C10   118.28  3.000
 KC6  H18   C18  N19   116.66  3.000
 KC6  H18   C18  C17   119.98  3.000
 KC6  N19   C18  C17   123.36  3.000
 KC6  C18   N19  C08   118.64  3.000
 KC6  H20   C20  C07   120.04  3.000
 KC6  H20   C20  C03   121.14  3.000
 KC6  C07   C20  C03   118.82  3.000
 KC6  HO21  O21  C02   110.33  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
 KC6  CONST_01  N06   C05  C04  C03     0.00   0.0  0
 KC6  CONST_02  N06   C07  C20  C03     0.00   0.0  0
 KC6  CONST_03  C08   C07  C20  C03   180.00   0.0  0
 KC6  CONST_04  C07   C20  C03  C04     0.00   0.0  0
 KC6  CONST_05  C07   N06  C05  C04     0.00   0.0  0
 KC6  CONST_06  C20   C03  C04  C05     0.00   0.0  0
 KC6  CONST_07  C08   C07  N06  C05   180.00   0.0  0
 KC6  CONST_08  C20   C07  N06  C05     0.00   0.0  0
 KC6  CONST_09  C09   C08  C07  N06     0.00   0.0  0
 KC6  CONST_10  N19   C08  C07  N06   180.00   0.0  0
 KC6  CONST_11  C10   C09  C08  C07   180.00   0.0  0
 KC6  CONST_12  C18   N19  C08  C07   180.00   0.0  0
 KC6  CONST_13  C17   C10  C09  C08     0.00   0.0  0
 KC6  CONST_14  C17   C18  N19  C08     0.00   0.0  0
 KC6  CONST_15  C20   C07  C08  C09   180.00   0.0  0
 KC6  CONST_16  C18   N19  C08  C09     0.00   0.0  0
 KC6  CONST_17  C18   C17  C10  C09     0.00   0.0  0
 KC6  CONST_18  N19   C08  C09  C10     0.00   0.0  0
 KC6  CONST_19  N19   C18  C17  C10     0.00   0.0  0
 KC6  CONST_20  C20   C07  C08  N19     0.00   0.0  0
 KC6  CONST_21  C05   C04  C03  C02   180.00   0.0  0
 KC6  CONST_22  C07   C20  C03  C02   180.00   0.0  0
 KC6  CONST_23  C11   C10  C09  C08   180.00   0.0  0
 KC6  CONST_24  C18   C17  C10  C11   180.00   0.0  0
 KC6  CONST_25  H05   C05  C04  C03   180.00   0.0  0
 KC6  CONST_26  H20   C20  C03  C04   180.00   0.0  0
 KC6  CONST_27  H04   C04  C05  N06   180.00   0.0  0
 KC6  CONST_28  H09   C09  C08  C07     0.00   0.0  0
 KC6  CONST_29  H18   C18  N19  C08   180.00   0.0  0
 KC6  CONST_30  H17   C17  C10  C09   180.00   0.0  0
 KC6  CONST_31  C13   N12  C11  C10   180.00   0.0  0
 KC6  CONST_32  HN12  N12  C11  C10     0.00   0.0  0
 KC6  CONST_33  HO21  O21  C02  C03   180.00   0.0  0
 KC6  CONST_34  O16   C11  N12  C13     0.00   0.0  0
 KC6  Var_01    C04   C03  C02  O01   179.23  30.0  2
 KC6  Var_02    N12   C11  C10  C09   151.38  30.0  2
 KC6  Var_03    C14   C13  N12  C11  -150.75  30.0  3
 KC6  Var_04    N15   C14  C13  N12  -177.96  30.0  3
 KC6  Var_05    HN15  N15  C14  C13    72.85  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
 KC6  plan-1  C02   0.020
 KC6  plan-1  C03   0.020
 KC6  plan-1  C04   0.020
 KC6  plan-1  C05   0.020
 KC6  plan-1  N06   0.020
 KC6  plan-1  C07   0.020
 KC6  plan-1  C08   0.020
 KC6  plan-1  C20   0.020
 KC6  plan-1  H04   0.020
 KC6  plan-1  H05   0.020
 KC6  plan-1  H20   0.020
 KC6  plan-2  C07   0.020
 KC6  plan-2  C08   0.020
 KC6  plan-2  C09   0.020
 KC6  plan-2  C10   0.020
 KC6  plan-2  C11   0.020
 KC6  plan-2  C17   0.020
 KC6  plan-2  C18   0.020
 KC6  plan-2  N19   0.020
 KC6  plan-2  H09   0.020
 KC6  plan-2  H17   0.020
 KC6  plan-2  H18   0.020
 KC6  plan-3  C10   0.020
 KC6  plan-3  C11   0.020
 KC6  plan-3  N12   0.020
 KC6  plan-3  C13   0.020
 KC6  plan-3  O16   0.020
 KC6  plan-3  HN12  0.020
 KC6  plan-4  O01   0.020
 KC6  plan-4  C02   0.020
 KC6  plan-4  C03   0.020
 KC6  plan-4  O21   0.020
 KC6  plan-4  HO21  0.020

