KXV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CF | O4 | sing | 1.43Å | 1.42Å | |
| O4 | CE1 | sing | 1.36Å | 1.38Å | |
| OH | CZ | sing | 1.36Å | 1.40Å | |
| CE1 | CZ | doub | 1.39Å | 1.38Å | Aromatic |
| CE1 | CD1 | sing | 1.38Å | 1.38Å | Aromatic |
| CZ | CE2 | sing | 1.39Å | 1.39Å | Aromatic |
| CD1 | CG2 | doub | 1.40Å | 1.39Å | Aromatic |
| CE2 | CD2 | doub | 1.38Å | 1.38Å | Aromatic |
| CG2 | CD2 | sing | 1.40Å | 1.38Å | Aromatic |
| CG2 | CB2 | sing | 1.46Å | 1.53Å | |
| CB2 | CA2 | doub | 1.38Å | 1.32Å | |
| CA2 | N2 | sing | 1.37Å | 1.32Å | |
| CA2 | C2 | sing | 1.47Å | 1.36Å | |
| O2 | C2 | doub | 1.22Å | 1.18Å | |
| N2 | C1 | doub | 1.30Å | 1.35Å | |
| C2 | N3 | sing | 1.35Å | 1.31Å | |
| C1 | N3 | sing | 1.37Å | 1.34Å | |
| C1 | CA1 | sing | 1.51Å | 1.52Å | |
| N3 | CA3 | sing | 1.47Å | 1.45Å | |
| CB1 | CA1 | sing | 1.53Å | 1.52Å | |
| CB1 | SG1 | sing | 1.81Å | 1.81Å | |
| CA1 | N1 | sing | 1.47Å | 1.45Å | |
| C3 | CA3 | sing | 1.51Å | 1.53Å | |
| C3 | O3 | doub | 1.21Å | 1.26Å | |
| N1 | H | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| SG1 | HG1 | sing | 1.35Å | 1.30Å | |
| CB1 | HB11 | sing | 1.09Å | 1.10Å | |
| CB1 | HB12 | sing | 1.09Å | 1.10Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| CB2 | HB2 | sing | 1.08Å | 1.08Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| OH | H1 | sing | 0.97Å | 0.95Å | |
| C3 | OXT | sing | 1.34Å | 1.03Å | |
| CF | H5 | sing | 1.09Å | 1.10Å | |
| CF | H3 | sing | 1.09Å | 1.10Å | |
| CF | H4 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CF | O4 | CE1 | 111.9° | 117.0° |
| O4 | CF | H5 | 109.5° | 109.4° |
| O4 | CF | H3 | 109.5° | 109.4° |
| O4 | CF | H4 | 109.5° | 109.5° |
| O4 | CE1 | CZ | 120.5° | 120.0° |
| O4 | CE1 | CD1 | 120.3° | 119.9° |
| OH | CZ | CE1 | 120.0° | 119.9° |
| OH | CZ | CE2 | 119.9° | 119.9° |
| CZ | OH | H1 | 109.5° | 114.0° |
| CZ | CE1 | CD1 | 119.2° | 120.1° |
| CE1 | CZ | CE2 | 120.2° | 120.2° |
| CE1 | CD1 | CG2 | 120.8° | 119.8° |
| CE1 | CD1 | HD1 | 119.6° | 120.1° |
| CZ | CE2 | CD2 | 120.7° | 120.2° |
| CZ | CE2 | HE2 | 119.6° | 119.9° |
| CD1 | CG2 | CD2 | 119.7° | 119.8° |
| CD1 | CG2 | CB2 | 118.0° | 120.1° |
| CG2 | CD1 | HD1 | 119.6° | 120.1° |
| CE2 | CD2 | CG2 | 119.3° | 120.0° |
| CE2 | CD2 | HD2 | 120.3° | 120.1° |
| CD2 | CE2 | HE2 | 119.6° | 119.9° |
| CD2 | CG2 | CB2 | 122.2° | 120.1° |
| CG2 | CD2 | HD2 | 120.3° | 120.0° |
| CG2 | CB2 | CA2 | 127.9° | 120.0° |
| CG2 | CB2 | HB2 | 116.1° | 120.0° |
| CB2 | CA2 | N2 | 130.1° | 127.1° |
| CB2 | CA2 | C2 | 122.4° | 127.1° |
| CA2 | CB2 | HB2 | 116.0° | 120.0° |
| N2 | CA2 | C2 | 107.5° | 105.7° |
| CA2 | N2 | C1 | 107.5° | 109.3° |
| CA2 | C2 | O2 | 124.5° | 127.4° |
| CA2 | C2 | N3 | 109.1° | 105.2° |
| O2 | C2 | N3 | 126.4° | 127.4° |
| N2 | C1 | N3 | 108.7° | 111.3° |
| N2 | C1 | CA1 | 126.4° | 124.3° |
| C2 | N3 | C1 | 107.2° | 108.4° |
| C2 | N3 | CA3 | 126.3° | 125.8° |
| N3 | C1 | CA1 | 124.9° | 124.4° |
| C1 | N3 | CA3 | 126.6° | 125.8° |
| C1 | CA1 | CB1 | 108.3° | 109.5° |
| C1 | CA1 | N1 | 109.8° | 109.5° |
| C1 | CA1 | HA1 | 109.5° | 109.4° |
| N3 | CA3 | C3 | 110.0° | 109.4° |
| N3 | CA3 | HA31 | 109.4° | 109.5° |
| N3 | CA3 | HA32 | 109.3° | 109.5° |
| CA1 | CB1 | SG1 | 107.4° | 109.5° |
| CB1 | CA1 | N1 | 109.4° | 109.5° |
| CA1 | CB1 | HB11 | 110.0° | 109.5° |
| CA1 | CB1 | HB12 | 110.0° | 109.4° |
| CB1 | CA1 | HA1 | 109.4° | 109.5° |
| CB1 | SG1 | HG1 | 102.0° | 103.0° |
| SG1 | CB1 | HB11 | 110.0° | 109.5° |
| SG1 | CB1 | HB12 | 110.0° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| N1 | CA1 | HA1 | 110.4° | 109.5° |
| CA3 | C3 | O3 | 119.1° | 120.0° |
| C3 | CA3 | HA31 | 109.3° | 109.4° |
| C3 | CA3 | HA32 | 109.3° | 109.5° |
| CA3 | C3 | OXT | 120.5° | 120.0° |
| O3 | C3 | OXT | 120.4° | 120.0° |
| H | N1 | H2 | 109.4° | 110.9° |
| HB11 | CB1 | HB12 | 109.5° | 109.4° |
| HA31 | CA3 | HA32 | 109.5° | 109.5° |
| C3 | OXT | HXT | 109.5° | 117.0° |
| H5 | CF | H3 | 109.5° | 109.5° |
| H5 | CF | H4 | 109.5° | 109.5° |
| H3 | CF | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CF | O4 | CE1 | CZ | 81.3° | 180.0° |
| CF | O4 | CE1 | CD1 | 99.6° | 0.3° |
| O4 | CF | H5 | H3 | 120.0° | 119.9° |
| O4 | CF | H5 | H4 | 120.0° | 120.0° |
| O4 | CF | H3 | H4 | 120.0° | 120.0° |
| O4 | CE1 | CZ | OH | 0.4° | 0.3° |
| O4 | CE1 | CZ | CD1 | 179.1° | 179.7° |
| O4 | CE1 | CZ | CE2 | 179.6° | 180.0° |
| O4 | CE1 | CD1 | CG2 | 179.6° | 179.7° |
| O4 | CE1 | CD1 | HD1 | 0.4° | 0.3° |
| CE1 | O4 | CF | H5 | 180.0° | 60.0° |
| CE1 | O4 | CF | H3 | 60.0° | 60.0° |
| CE1 | O4 | CF | H4 | 60.0° | 180.0° |
| OH | CZ | CE1 | CE2 | 180.0° | 179.7° |
| OH | CZ | CE1 | CD1 | 179.5° | 180.0° |
| OH | CZ | CE2 | CD2 | 179.7° | 179.7° |
| OH | CZ | CE2 | HE2 | 0.3° | 0.3° |
| CZ | CE1 | CD1 | CG2 | 0.5° | 0.0° |
| CE1 | CZ | CE2 | CD2 | 0.3° | 0.5° |
| CZ | CE1 | CD1 | HD1 | 179.5° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 179.7° | 180.0° |
| CE1 | CZ | OH | H1 | 180.0° | 90.0° |
| CD1 | CE1 | CZ | CE2 | 0.5° | 0.3° |
| CE1 | CD1 | CG2 | HD1 | 180.0° | 180.0° |
| CE1 | CD1 | CG2 | CD2 | 0.3° | 0.0° |
| CE1 | CD1 | CG2 | CB2 | 179.6° | 179.7° |
| CZ | CE2 | CD2 | HE2 | 180.0° | 179.5° |
| CZ | CE2 | CD2 | CG2 | 0.0° | 0.5° |
| CZ | CE2 | CD2 | HD2 | 179.9° | 179.4° |
| CE2 | CZ | OH | H1 | 0.1° | 90.2° |
| CD1 | CG2 | CD2 | CE2 | 0.1° | 0.2° |
| CD1 | CG2 | CD2 | CB2 | 179.3° | 179.7° |
| CD1 | CG2 | CB2 | CA2 | 160.1° | 173.7° |
| CD1 | CG2 | CB2 | HB2 | 20.0° | 6.3° |
| CD1 | CG2 | CD2 | HD2 | 179.9° | 179.7° |
| CE2 | CD2 | CG2 | HD2 | 180.0° | 179.9° |
| CE2 | CD2 | CG2 | CB2 | 179.3° | 180.0° |
| CD2 | CG2 | CB2 | CA2 | 20.7° | 6.0° |
| CD2 | CG2 | CB2 | HB2 | 159.3° | 174.0° |
| CD2 | CG2 | CD1 | HD1 | 179.7° | 180.0° |
| CG2 | CD2 | CE2 | HE2 | 180.0° | 180.0° |
| CG2 | CB2 | CA2 | HB2 | 180.0° | 179.9° |
| CG2 | CB2 | CA2 | N2 | 19.9° | 5.1° |
| CG2 | CB2 | CA2 | C2 | 161.9° | 174.5° |
| CB2 | CG2 | CD1 | HD1 | 0.4° | 0.3° |
| CB2 | CG2 | CD2 | HD2 | 0.7° | 0.1° |
| CB2 | CA2 | N2 | C2 | 178.3° | 179.7° |
| CB2 | CA2 | C2 | O2 | 1.8° | 0.3° |
| CB2 | CA2 | N2 | C1 | 179.4° | 180.0° |
| CB2 | CA2 | C2 | N3 | 179.1° | 179.9° |
| N2 | CA2 | C2 | O2 | 179.7° | 180.0° |
| N2 | CA2 | C2 | N3 | 0.6° | 0.4° |
| CA2 | N2 | C1 | N3 | 1.1° | 0.1° |
| CA2 | N2 | C1 | CA1 | 179.9° | 179.7° |
| N2 | CA2 | CB2 | HB2 | 160.1° | 174.9° |
| CA2 | C2 | O2 | N3 | 178.9° | 179.6° |
| C2 | CA2 | N2 | C1 | 1.0° | 0.3° |
| CA2 | C2 | N3 | C1 | 0.1° | 0.4° |
| CA2 | C2 | N3 | CA3 | 179.0° | 179.6° |
| C2 | CA2 | CB2 | HB2 | 18.1° | 5.5° |
| O2 | C2 | N3 | C1 | 179.0° | 180.0° |
| O2 | C2 | N3 | CA3 | 0.1° | 0.0° |
| N2 | C1 | N3 | C2 | 0.8° | 0.2° |
| N2 | C1 | N3 | CA1 | 179.0° | 179.8° |
| N2 | C1 | N3 | CA3 | 179.6° | 179.8° |
| N2 | C1 | CA1 | CB1 | 5.1° | 85.3° |
| N2 | C1 | CA1 | N1 | 114.2° | 34.7° |
| N2 | C1 | CA1 | HA1 | 124.3° | 154.7° |
| C2 | N3 | C1 | CA3 | 178.9° | 180.0° |
| C2 | N3 | C1 | CA1 | 179.8° | 180.0° |
| C2 | N3 | CA3 | C3 | 52.6° | 90.0° |
| C2 | N3 | CA3 | HA31 | 67.5° | 29.9° |
| C2 | N3 | CA3 | HA32 | 172.6° | 150.0° |
| N3 | C1 | CA1 | CB1 | 173.7° | 95.0° |
| N3 | C1 | CA1 | N1 | 66.9° | 145.0° |
| C1 | N3 | CA3 | C3 | 128.8° | 90.0° |
| N3 | C1 | CA1 | HA1 | 54.5° | 25.0° |
| C1 | N3 | CA3 | HA31 | 111.2° | 150.0° |
| C1 | N3 | CA3 | HA32 | 8.7° | 30.0° |
| CA1 | C1 | N3 | CA3 | 1.3° | 0.0° |
| C1 | CA1 | CB1 | N1 | 119.6° | 120.0° |
| C1 | CA1 | CB1 | HA1 | 119.3° | 119.9° |
| C1 | CA1 | CB1 | SG1 | 169.5° | 180.0° |
| C1 | CA1 | N1 | HA1 | 120.8° | 120.0° |
| C1 | CA1 | N1 | H | 180.0° | 63.9° |
| C1 | CA1 | N1 | H2 | 60.0° | 60.0° |
| C1 | CA1 | CB1 | HB11 | 70.8° | 59.9° |
| C1 | CA1 | CB1 | HB12 | 49.8° | 60.0° |
| N3 | CA3 | C3 | HA31 | 120.1° | 120.0° |
| N3 | CA3 | C3 | HA32 | 120.0° | 120.0° |
| N3 | CA3 | C3 | O3 | 173.4° | 0.0° |
| N3 | CA3 | HA31 | HA32 | 119.8° | 120.0° |
| N3 | CA3 | C3 | OXT | 6.6° | 180.0° |
| CA1 | CB1 | SG1 | HB11 | 119.7° | 120.0° |
| CA1 | CB1 | SG1 | HB12 | 119.7° | 120.0° |
| CB1 | CA1 | N1 | HA1 | 120.5° | 120.0° |
| CB1 | CA1 | N1 | H | 61.4° | 176.1° |
| CB1 | CA1 | N1 | H2 | 178.7° | 60.0° |
| CA1 | CB1 | SG1 | HG1 | 180.0° | 180.0° |
| CA1 | CB1 | HB11 | HB12 | 121.0° | 119.9° |
| SG1 | CB1 | CA1 | N1 | 70.9° | 60.0° |
| SG1 | CB1 | HB11 | HB12 | 120.9° | 120.0° |
| SG1 | CB1 | CA1 | HA1 | 50.2° | 60.0° |
| CA1 | N1 | H | H2 | 120.0° | 124.0° |
| N1 | CA1 | CB1 | HB11 | 48.8° | 180.0° |
| N1 | CA1 | CB1 | HB12 | 169.4° | 60.0° |
| CA3 | C3 | O3 | OXT | 180.0° | 180.0° |
| C3 | CA3 | HA31 | HA32 | 119.8° | 120.0° |
| CA3 | C3 | OXT | HXT | 180.0° | 180.0° |
| O3 | C3 | CA3 | HA31 | 53.3° | 120.0° |
| O3 | C3 | CA3 | HA32 | 66.5° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| H | N1 | CA1 | HA1 | 59.1° | 56.1° |
| H2 | N1 | CA1 | HA1 | 60.9° | 180.0° |
| HG1 | SG1 | CB1 | HB11 | 60.3° | 60.0° |
| HG1 | SG1 | CB1 | HB12 | 60.3° | 60.0° |
| HB11 | CB1 | CA1 | HA1 | 169.9° | 60.0° |
| HB12 | CB1 | CA1 | HA1 | 69.5° | 179.9° |
| HA31 | CA3 | C3 | OXT | 126.7° | 60.0° |
| HA32 | CA3 | C3 | OXT | 113.5° | 60.0° |
| HD2 | CD2 | CE2 | HE2 | 0.0° | 0.1° |
| H5 | CF | H3 | H4 | 120.0° | 120.1° |
