TKL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| NT2 | NT3 | doub | 1.29Å | 1.25Å | Aromatic |
| NT2 | NT1 | sing | 1.29Å | 1.34Å | Aromatic |
| NT3 | CT4 | sing | 1.34Å | 1.35Å | Aromatic |
| C | CA | sing | 1.51Å | 1.53Å | |
| NZ | CL | sing | 1.47Å | 1.51Å | |
| CA | NT1 | sing | 1.47Å | 1.50Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| NT1 | CT5 | sing | 1.35Å | 1.28Å | Aromatic |
| CT4 | CT6 | sing | 1.51Å | 1.48Å | |
| CT4 | CT5 | doub | 1.35Å | 1.32Å | Aromatic |
| CK | CL | sing | 1.53Å | 1.55Å | |
| CK | CJ | sing | 1.53Å | 1.55Å | |
| CT6 | CI | sing | 1.53Å | 1.56Å | |
| CT6 | N | sing | 1.47Å | 1.42Å | |
| CD1 | CG | sing | 1.53Å | 1.50Å | |
| CI | CJ | sing | 1.53Å | 1.58Å | |
| CB | CG | sing | 1.53Å | 1.52Å | |
| CG | CD2 | sing | 1.53Å | 1.50Å | |
| C | OXT | sing | 1.34Å | 1.03Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | H3 | sing | 1.09Å | 1.10Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| CG | H5 | sing | 1.09Å | 1.10Å | |
| CD1 | H6 | sing | 1.09Å | 1.10Å | |
| CD1 | H7 | sing | 1.09Å | 1.10Å | |
| CD1 | H8 | sing | 1.09Å | 1.10Å | |
| CD2 | H9 | sing | 1.09Å | 1.10Å | |
| CD2 | H10 | sing | 1.09Å | 1.10Å | |
| CD2 | H11 | sing | 1.09Å | 1.10Å | |
| CT5 | H12 | sing | 1.08Å | 1.08Å | |
| CT6 | H13 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CI | H17 | sing | 1.09Å | 1.10Å | |
| CI | H18 | sing | 1.09Å | 1.10Å | |
| CJ | H19 | sing | 1.09Å | 1.10Å | |
| CJ | H20 | sing | 1.09Å | 1.10Å | |
| CK | H21 | sing | 1.09Å | 1.10Å | |
| CK | H22 | sing | 1.09Å | 1.10Å | |
| CL | H23 | sing | 1.09Å | 1.10Å | |
| CL | H24 | sing | 1.09Å | 1.10Å | |
| NZ | H25 | sing | 1.01Å | 1.00Å | |
| NZ | H26 | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 120.3° | 120.0° |
| O | C | OXT | 119.9° | 120.0° |
| NT3 | NT2 | NT1 | 111.0° | 110.2° |
| NT2 | NT3 | CT4 | 103.1° | 108.9° |
| NT2 | NT1 | CA | 116.6° | 125.8° |
| NT2 | NT1 | CT5 | 109.5° | 108.3° |
| NT3 | CT4 | CT6 | 118.0° | 126.8° |
| NT3 | CT4 | CT5 | 111.8° | 106.4° |
| C | CA | NT1 | 114.1° | 109.5° |
| C | CA | CB | 112.5° | 109.5° |
| CA | C | OXT | 119.9° | 120.0° |
| C | CA | HA | 104.4° | 109.5° |
| NZ | CL | CK | 113.5° | 109.5° |
| NZ | CL | H23 | 108.5° | 109.4° |
| NZ | CL | H24 | 108.5° | 109.5° |
| CL | NZ | H25 | 109.5° | 111.0° |
| CL | NZ | H26 | 109.5° | 111.1° |
| NT1 | CA | CB | 115.1° | 109.4° |
| CA | NT1 | CT5 | 133.9° | 125.9° |
| NT1 | CA | HA | 104.8° | 109.5° |
| CA | CB | CG | 116.0° | 109.5° |
| CB | CA | HA | 104.4° | 109.5° |
| CA | CB | H3 | 107.8° | 109.5° |
| CA | CB | H4 | 107.8° | 109.4° |
| NT1 | CT5 | CT4 | 103.9° | 106.2° |
| NT1 | CT5 | H12 | 128.1° | 126.9° |
| CT6 | CT4 | CT5 | 130.0° | 126.8° |
| CT4 | CT6 | CI | 117.4° | 109.5° |
| CT4 | CT6 | N | 101.1° | 109.5° |
| CT4 | CT6 | H13 | 109.2° | 109.5° |
| CT4 | CT5 | H12 | 128.1° | 126.9° |
| CL | CK | CJ | 120.3° | 109.5° |
| CL | CK | H21 | 106.7° | 109.5° |
| CL | CK | H22 | 106.7° | 109.5° |
| CK | CL | H23 | 108.5° | 109.5° |
| CK | CL | H24 | 108.5° | 109.5° |
| CK | CJ | CI | 116.7° | 109.5° |
| CK | CJ | H19 | 107.7° | 109.5° |
| CK | CJ | H20 | 107.7° | 109.5° |
| CJ | CK | H21 | 106.7° | 109.5° |
| CJ | CK | H22 | 106.7° | 109.5° |
| CI | CT6 | N | 110.6° | 109.5° |
| CT6 | CI | CJ | 115.8° | 109.5° |
| CI | CT6 | H13 | 108.2° | 109.5° |
| CT6 | CI | H17 | 107.9° | 109.5° |
| CT6 | CI | H18 | 107.8° | 109.5° |
| N | CT6 | H13 | 110.1° | 109.4° |
| CT6 | N | H | 109.5° | 111.0° |
| CT6 | N | H2 | 109.5° | 111.0° |
| CD1 | CG | CB | 119.5° | 109.4° |
| CD1 | CG | CD2 | 108.1° | 109.5° |
| CD1 | CG | H5 | 108.4° | 109.5° |
| CG | CD1 | H6 | 109.5° | 109.5° |
| CG | CD1 | H7 | 109.5° | 109.5° |
| CG | CD1 | H8 | 109.5° | 109.5° |
| CJ | CI | H17 | 107.9° | 109.5° |
| CJ | CI | H18 | 107.9° | 109.5° |
| CI | CJ | H19 | 107.6° | 109.4° |
| CI | CJ | H20 | 107.6° | 109.5° |
| CB | CG | CD2 | 103.7° | 109.5° |
| CG | CB | H3 | 107.8° | 109.5° |
| CG | CB | H4 | 107.8° | 109.4° |
| CB | CG | H5 | 108.2° | 109.5° |
| CD2 | CG | H5 | 108.4° | 109.5° |
| CG | CD2 | H9 | 109.5° | 109.5° |
| CG | CD2 | H10 | 109.5° | 109.5° |
| CG | CD2 | H11 | 109.5° | 109.5° |
| C | OXT | HXT | 109.5° | 117.0° |
| H3 | CB | H4 | 109.5° | 109.5° |
| H6 | CD1 | H7 | 109.4° | 109.4° |
| H6 | CD1 | H8 | 109.5° | 109.5° |
| H7 | CD1 | H8 | 109.4° | 109.4° |
| H9 | CD2 | H10 | 109.4° | 109.5° |
| H9 | CD2 | H11 | 109.5° | 109.4° |
| H10 | CD2 | H11 | 109.5° | 109.4° |
| H | N | H2 | 109.5° | 111.0° |
| H17 | CI | H18 | 109.4° | 109.5° |
| H19 | CJ | H20 | 109.4° | 109.5° |
| H21 | CK | H22 | 109.5° | 109.4° |
| H23 | CL | H24 | 109.4° | 109.4° |
| H25 | NZ | H26 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OXT | 180.0° | 179.7° |
| O | C | CA | NT1 | 112.5° | 0.0° |
| O | C | CA | CB | 114.0° | 120.0° |
| O | C | CA | HA | 1.4° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| NT3 | NT2 | NT1 | CA | 174.7° | 179.9° |
| NT3 | NT2 | NT1 | CT5 | 4.2° | 0.2° |
| NT2 | NT3 | CT4 | CT6 | 175.1° | 180.0° |
| NT2 | NT3 | CT4 | CT5 | 8.7° | 0.3° |
| NT1 | NT2 | NT3 | CT4 | 7.5° | 0.1° |
| NT2 | NT1 | CA | C | 53.7° | 144.7° |
| NT2 | NT1 | CA | CT5 | 178.5° | 179.6° |
| NT2 | NT1 | CA | CB | 174.0° | 95.3° |
| NT2 | NT1 | CT5 | CT4 | 1.5° | 0.4° |
| NT2 | NT1 | CA | HA | 59.9° | 24.7° |
| NT2 | NT1 | CT5 | H12 | 178.5° | 179.8° |
| NT3 | CT4 | CT5 | NT1 | 6.3° | 0.4° |
| NT3 | CT4 | CT6 | CT5 | 175.4° | 179.7° |
| NT3 | CT4 | CT6 | CI | 98.4° | 55.0° |
| NT3 | CT4 | CT6 | N | 141.2° | 175.0° |
| NT3 | CT4 | CT5 | H12 | 173.7° | 179.8° |
| NT3 | CT4 | CT6 | H13 | 25.1° | 65.1° |
| C | CA | NT1 | CB | 132.3° | 120.0° |
| C | CA | NT1 | HA | 113.6° | 120.0° |
| C | CA | CB | HA | 112.7° | 120.0° |
| C | CA | NT1 | CT5 | 124.8° | 34.9° |
| C | CA | CB | CG | 153.1° | 65.0° |
| C | CA | CB | H3 | 85.9° | 175.0° |
| C | CA | CB | H4 | 32.2° | 55.0° |
| CA | C | OXT | HXT | 179.9° | 179.8° |
| NZ | CL | CK | H23 | 120.6° | 120.0° |
| NZ | CL | CK | H24 | 120.6° | 120.0° |
| NZ | CL | CK | CJ | 135.2° | 180.0° |
| NZ | CL | CK | H21 | 13.7° | 60.0° |
| NZ | CL | CK | H22 | 103.3° | 60.0° |
| NZ | CL | H23 | H24 | 118.2° | 119.9° |
| CL | NZ | H25 | H26 | 120.1° | 124.0° |
| NT1 | CA | CB | HA | 114.3° | 120.0° |
| CA | NT1 | CT5 | CT4 | 179.9° | 179.9° |
| NT1 | CA | CB | CG | 73.8° | 175.1° |
| NT1 | CA | C | OXT | 67.6° | 179.7° |
| NT1 | CA | CB | H3 | 47.1° | 55.0° |
| NT1 | CA | CB | H4 | 165.2° | 65.0° |
| CA | NT1 | CT5 | H12 | 0.1° | 0.1° |
| CB | CA | NT1 | CT5 | 7.4° | 85.0° |
| CA | CB | CG | CD1 | 71.2° | 65.0° |
| CA | CB | CG | H3 | 121.0° | 120.0° |
| CA | CB | CG | H4 | 120.9° | 119.9° |
| CA | CB | CG | CD2 | 168.4° | 175.0° |
| CB | CA | C | OXT | 65.9° | 59.7° |
| CA | CB | H3 | H4 | 117.0° | 120.0° |
| CA | CB | CG | H5 | 53.4° | 55.0° |
| NT1 | CT5 | CT4 | CT6 | 178.1° | 179.9° |
| NT1 | CT5 | CT4 | H12 | 180.0° | 179.8° |
| CT5 | NT1 | CA | HA | 121.6° | 155.0° |
| CT4 | CT6 | CI | N | 115.2° | 120.0° |
| CT4 | CT6 | CI | H13 | 124.1° | 120.1° |
| CT4 | CT6 | N | H13 | 115.4° | 120.0° |
| CT4 | CT6 | CI | CJ | 177.5° | 175.0° |
| CT6 | CT4 | CT5 | H12 | 1.9° | 0.1° |
| CT4 | CT6 | N | H | 180.0° | 60.0° |
| CT4 | CT6 | N | H2 | 60.0° | 176.1° |
| CT4 | CT6 | CI | H17 | 61.5° | 65.0° |
| CT4 | CT6 | CI | H18 | 56.6° | 55.0° |
| CT5 | CT4 | CT6 | CI | 86.2° | 125.3° |
| CT5 | CT4 | CT6 | N | 34.2° | 5.3° |
| CT5 | CT4 | CT6 | H13 | 150.2° | 114.6° |
| CL | CK | CJ | H21 | 121.5° | 120.0° |
| CL | CK | CJ | H22 | 121.5° | 120.0° |
| CL | CK | CJ | CI | 142.7° | 180.0° |
| CL | CK | CJ | H19 | 96.2° | 60.0° |
| CL | CK | CJ | H20 | 21.7° | 60.0° |
| CL | CK | H21 | H22 | 115.1° | 120.0° |
| CK | CL | H23 | H24 | 118.2° | 120.0° |
| CK | CL | NZ | H25 | 180.0° | 56.0° |
| CK | CL | NZ | H26 | 60.0° | 180.0° |
| CK | CJ | CI | CT6 | 94.5° | 180.0° |
| CK | CJ | CI | H19 | 121.1° | 120.0° |
| CK | CJ | CI | H20 | 121.1° | 120.0° |
| CK | CJ | CI | H17 | 144.6° | 60.0° |
| CK | CJ | CI | H18 | 26.5° | 60.0° |
| CK | CJ | H19 | H20 | 116.7° | 120.1° |
| CJ | CK | H21 | H22 | 115.1° | 120.0° |
| CJ | CK | CL | H23 | 104.2° | 60.0° |
| CJ | CK | CL | H24 | 14.6° | 60.0° |
| CI | CT6 | N | H13 | 119.6° | 120.0° |
| CT6 | CI | CJ | H17 | 120.9° | 120.0° |
| CT6 | CI | CJ | H18 | 120.9° | 120.0° |
| CI | CT6 | N | H | 55.0° | 60.0° |
| CI | CT6 | N | H2 | 174.9° | 63.9° |
| CT6 | CI | H17 | H18 | 117.1° | 120.0° |
| CT6 | CI | CJ | H19 | 144.5° | 60.0° |
| CT6 | CI | CJ | H20 | 26.6° | 60.0° |
| N | CT6 | CI | CJ | 67.2° | 65.0° |
| CT6 | N | H | H2 | 120.0° | 124.0° |
| N | CT6 | CI | H17 | 53.7° | 55.0° |
| N | CT6 | CI | H18 | 171.8° | 175.0° |
| CD1 | CG | CB | CD2 | 120.4° | 120.0° |
| CD1 | CG | CB | H5 | 124.6° | 120.0° |
| CD1 | CG | CD2 | H5 | 117.4° | 120.0° |
| CD1 | CG | CB | H3 | 167.8° | 55.0° |
| CD1 | CG | CB | H4 | 49.7° | 175.1° |
| CG | CD1 | H6 | H7 | 120.0° | 120.0° |
| CG | CD1 | H6 | H8 | 120.0° | 120.0° |
| CG | CD1 | H7 | H8 | 120.0° | 120.0° |
| CD1 | CG | CD2 | H9 | 180.0° | 180.0° |
| CD1 | CG | CD2 | H10 | 60.0° | 60.0° |
| CD1 | CG | CD2 | H11 | 60.0° | 60.0° |
| CJ | CI | CT6 | H13 | 53.5° | 55.0° |
| CJ | CI | H17 | H18 | 117.1° | 120.0° |
| CI | CJ | H19 | H20 | 116.7° | 120.0° |
| CI | CJ | CK | H21 | 21.2° | 60.0° |
| CI | CJ | CK | H22 | 95.8° | 60.0° |
| CB | CG | CD2 | H5 | 114.8° | 120.0° |
| CG | CB | CA | HA | 40.5° | 55.1° |
| CG | CB | H3 | H4 | 117.0° | 120.0° |
| CB | CG | CD1 | H6 | 180.0° | 60.0° |
| CB | CG | CD1 | H7 | 60.0° | 180.0° |
| CB | CG | CD1 | H8 | 60.0° | 60.0° |
| CB | CG | CD2 | H9 | 52.2° | 60.0° |
| CB | CG | CD2 | H10 | 67.8° | 179.9° |
| CB | CG | CD2 | H11 | 172.2° | 60.0° |
| CD2 | CG | CB | H3 | 47.4° | 65.0° |
| CD2 | CG | CB | H4 | 70.7° | 55.1° |
| CD2 | CG | CD1 | H6 | 61.8° | 60.0° |
| CD2 | CG | CD1 | H7 | 58.1° | 60.0° |
| CD2 | CG | CD1 | H8 | 178.1° | 180.0° |
| CG | CD2 | H9 | H10 | 120.0° | 120.0° |
| CG | CD2 | H9 | H11 | 120.0° | 120.0° |
| CG | CD2 | H10 | H11 | 120.0° | 120.0° |
| OXT | C | CA | HA | 178.6° | 60.3° |
| HA | CA | CB | H3 | 161.4° | 65.0° |
| HA | CA | CB | H4 | 80.5° | 175.0° |
| H3 | CB | CG | H5 | 67.5° | 175.0° |
| H4 | CB | CG | H5 | 174.4° | 65.0° |
| H5 | CG | CD1 | H6 | 55.5° | 180.0° |
| H5 | CG | CD1 | H7 | 175.5° | 60.0° |
| H5 | CG | CD1 | H8 | 64.5° | 60.0° |
| H5 | CG | CD2 | H9 | 62.6° | 60.0° |
| H5 | CG | CD2 | H10 | 177.4° | 60.0° |
| H5 | CG | CD2 | H11 | 57.4° | 180.0° |
| H6 | CD1 | H7 | H8 | 120.0° | 120.0° |
| H9 | CD2 | H10 | H11 | 120.0° | 120.0° |
| H13 | CT6 | N | H | 64.6° | 179.9° |
| H13 | CT6 | N | H2 | 55.4° | 56.1° |
| H13 | CT6 | CI | H17 | 174.4° | 174.9° |
| H13 | CT6 | CI | H18 | 67.5° | 65.1° |
| H17 | CI | CJ | H19 | 23.5° | 179.9° |
| H17 | CI | CJ | H20 | 94.3° | 60.0° |
| H18 | CI | CJ | H19 | 94.6° | 60.0° |
| H18 | CI | CJ | H20 | 147.5° | 180.0° |
| H19 | CJ | CK | H21 | 142.2° | 180.0° |
| H19 | CJ | CK | H22 | 25.3° | 60.0° |
| H20 | CJ | CK | H21 | 99.8° | 60.0° |
| H20 | CJ | CK | H22 | 143.2° | 180.0° |
| H21 | CK | CL | H23 | 134.3° | 180.0° |
| H21 | CK | CL | H24 | 106.9° | 60.0° |
| H22 | CK | CL | H23 | 17.3° | 60.0° |
| H22 | CK | CL | H24 | 136.1° | 180.0° |
| H23 | CL | NZ | H25 | 59.4° | 64.0° |
| H23 | CL | NZ | H26 | 60.6° | 60.0° |
| H24 | CL | NZ | H25 | 59.4° | 176.1° |
| H24 | CL | NZ | H26 | 179.4° | 59.9° |
