TAZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C7 | doub | 1.21Å | 1.18Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | N4 | sing | 1.39Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| O11 | C9 | doub | 1.21Å | 1.29Å | |
| N4 | C3 | sing | 1.47Å | 1.47Å | |
| N4 | C5 | sing | 1.48Å | 1.44Å | |
| C9 | C3 | sing | 1.51Å | 1.52Å | |
| C9 | O10 | sing | 1.34Å | 1.20Å | |
| C3 | C2 | sing | 1.55Å | 1.56Å | |
| C5 | S1 | sing | 1.83Å | 1.84Å | |
| O13 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | C2 | sing | 1.84Å | 1.84Å | |
| S1 | O12 | doub | 1.42Å | 1.43Å | |
| C2 | C14 | sing | 1.53Å | 1.55Å | |
| C2 | C20 | sing | 1.53Å | 1.53Å | |
| C14 | N15 | sing | 1.46Å | 1.47Å | |
| N15 | C18 | sing | 1.35Å | 1.32Å | Aromatic |
| N15 | N16 | sing | 1.29Å | 1.35Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.34Å | Aromatic |
| N16 | N17 | doub | 1.29Å | 1.31Å | Aromatic |
| C19 | N17 | sing | 1.34Å | 1.35Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| O10 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C7 | C6 | 142.8° | 134.1° |
| O8 | C7 | N4 | 122.5° | 134.0° |
| C6 | C7 | N4 | 92.4° | 91.9° |
| C7 | C6 | C5 | 84.0° | 86.3° |
| C7 | C6 | H3 | 115.4° | 113.7° |
| C7 | C6 | H4 | 115.4° | 113.9° |
| C7 | N4 | C3 | 122.2° | 116.8° |
| C7 | N4 | C5 | 91.4° | 93.4° |
| C6 | C5 | N4 | 91.4° | 87.8° |
| C6 | C5 | S1 | 113.6° | 114.2° |
| C6 | C5 | H2 | 117.6° | 115.5° |
| C5 | C6 | H3 | 115.4° | 113.7° |
| C5 | C6 | H4 | 115.4° | 113.8° |
| O11 | C9 | C3 | 118.7° | 120.0° |
| O11 | C9 | O10 | 118.4° | 120.0° |
| C3 | N4 | C5 | 123.6° | 114.5° |
| N4 | C3 | C9 | 117.8° | 109.3° |
| N4 | C3 | C2 | 103.9° | 110.2° |
| N4 | C3 | H1 | 107.2° | 109.3° |
| N4 | C5 | S1 | 99.1° | 105.5° |
| N4 | C5 | H2 | 119.5° | 116.0° |
| C3 | C9 | O10 | 122.9° | 120.0° |
| C9 | C3 | C2 | 114.4° | 109.4° |
| C9 | C3 | H1 | 106.5° | 109.3° |
| C9 | O10 | H12 | 109.5° | 117.0° |
| C3 | C2 | S1 | 104.1° | 100.2° |
| C3 | C2 | C14 | 107.4° | 111.3° |
| C3 | C2 | C20 | 113.1° | 111.3° |
| C2 | C3 | H1 | 106.2° | 109.4° |
| C5 | S1 | O13 | 104.6° | 109.8° |
| C5 | S1 | C2 | 92.7° | 94.2° |
| C5 | S1 | O12 | 107.2° | 109.8° |
| S1 | C5 | H2 | 112.8° | 114.6° |
| O13 | S1 | C2 | 106.7° | 109.8° |
| O13 | S1 | O12 | 122.6° | 120.3° |
| C2 | S1 | O12 | 118.0° | 109.8° |
| S1 | C2 | C14 | 111.8° | 111.2° |
| S1 | C2 | C20 | 106.4° | 111.3° |
| C14 | C2 | C20 | 113.7° | 111.1° |
| C2 | C14 | N15 | 108.4° | 109.5° |
| C2 | C14 | H8 | 109.8° | 109.5° |
| C2 | C14 | H9 | 109.7° | 109.5° |
| C2 | C20 | H5 | 109.5° | 109.4° |
| C2 | C20 | H6 | 109.5° | 109.4° |
| C2 | C20 | H7 | 109.5° | 109.4° |
| C14 | N15 | C18 | 130.5° | 125.9° |
| C14 | N15 | N16 | 117.2° | 125.9° |
| N15 | C14 | H8 | 109.7° | 109.5° |
| N15 | C14 | H9 | 109.8° | 109.4° |
| C18 | N15 | N16 | 111.8° | 108.2° |
| N15 | C18 | C19 | 104.8° | 106.2° |
| N15 | C18 | H11 | 127.6° | 126.9° |
| N15 | N16 | N17 | 105.4° | 110.2° |
| C18 | C19 | N17 | 108.8° | 106.5° |
| C18 | C19 | H10 | 125.6° | 126.8° |
| C19 | C18 | H11 | 127.6° | 126.9° |
| N16 | N17 | C19 | 109.3° | 108.9° |
| N17 | C19 | H10 | 125.6° | 126.8° |
| H3 | C6 | H4 | 109.4° | 112.9° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H5 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | C6 | N4 | 160.7° | 179.5° |
| O8 | C7 | C6 | C5 | 167.4° | 174.1° |
| O8 | C7 | N4 | C3 | 54.5° | 66.5° |
| O8 | C7 | N4 | C5 | 173.4° | 173.9° |
| O8 | C7 | C6 | H3 | 52.0° | 71.6° |
| O8 | C7 | C6 | H4 | 77.3° | 59.6° |
| C7 | C6 | C5 | H3 | 115.3° | 114.4° |
| C7 | C6 | C5 | H4 | 115.3° | 114.5° |
| C6 | C7 | N4 | C3 | 139.2° | 114.0° |
| C6 | C7 | N4 | C5 | 7.1° | 5.7° |
| C7 | C6 | C5 | S1 | 93.9° | 111.1° |
| C7 | C6 | C5 | H2 | 131.3° | 112.8° |
| C7 | C6 | H3 | H4 | 132.2° | 131.7° |
| C7 | N4 | C3 | C5 | 117.0° | 107.6° |
| C7 | N4 | C3 | C9 | 112.8° | 106.2° |
| C7 | N4 | C3 | C2 | 119.4° | 133.6° |
| C7 | N4 | C5 | S1 | 107.0° | 120.2° |
| C7 | N4 | C3 | H1 | 7.2° | 13.4° |
| C7 | N4 | C5 | H2 | 130.2° | 111.9° |
| N4 | C7 | C6 | H3 | 108.6° | 108.9° |
| N4 | C7 | C6 | H4 | 122.1° | 119.9° |
| C6 | C5 | N4 | C3 | 138.1° | 116.0° |
| C6 | C5 | N4 | S1 | 114.1° | 114.6° |
| C6 | C5 | N4 | H2 | 123.1° | 117.5° |
| C6 | C5 | S1 | H2 | 137.0° | 136.5° |
| C6 | C5 | S1 | O13 | 21.3° | 4.1° |
| C6 | C5 | S1 | C2 | 129.3° | 116.9° |
| C6 | C5 | S1 | O12 | 110.3° | 130.3° |
| C5 | C6 | H3 | H4 | 132.2° | 131.6° |
| O11 | C9 | C3 | N4 | 6.8° | 20.6° |
| O11 | C9 | C3 | O10 | 179.1° | 179.9° |
| O11 | C9 | C3 | C2 | 115.9° | 100.0° |
| O11 | C9 | C3 | H1 | 127.1° | 140.2° |
| O11 | C9 | O10 | H12 | 0.0° | 0.0° |
| N4 | C3 | C9 | C2 | 122.6° | 120.7° |
| N4 | C3 | C9 | H1 | 120.3° | 119.6° |
| N4 | C3 | C9 | O10 | 174.1° | 159.3° |
| N4 | C3 | C2 | H1 | 112.9° | 120.2° |
| C3 | N4 | C5 | S1 | 24.0° | 1.4° |
| N4 | C3 | C2 | S1 | 27.9° | 39.0° |
| N4 | C3 | C2 | C14 | 146.6° | 156.7° |
| N4 | C3 | C2 | C20 | 87.2° | 78.7° |
| C3 | N4 | C5 | H2 | 98.8° | 126.5° |
| C5 | N4 | C3 | C9 | 130.2° | 146.1° |
| C5 | N4 | C3 | C2 | 2.4° | 26.0° |
| N4 | C5 | S1 | H2 | 127.5° | 128.8° |
| N4 | C5 | S1 | O13 | 74.3° | 90.6° |
| N4 | C5 | S1 | C2 | 33.8° | 22.2° |
| N4 | C5 | S1 | O12 | 154.2° | 135.0° |
| C5 | N4 | C3 | H1 | 109.8° | 94.3° |
| N4 | C5 | C6 | H3 | 108.7° | 109.2° |
| N4 | C5 | C6 | H4 | 122.0° | 119.7° |
| C9 | C3 | C2 | H1 | 117.2° | 119.7° |
| C9 | C3 | C2 | S1 | 157.8° | 159.2° |
| C9 | C3 | C2 | C14 | 83.5° | 83.1° |
| C9 | C3 | C2 | C20 | 42.7° | 41.4° |
| C3 | C9 | O10 | H12 | 179.1° | 180.0° |
| O10 | C9 | C3 | C2 | 63.2° | 80.0° |
| O10 | C9 | C3 | H1 | 53.8° | 39.7° |
| C3 | C2 | S1 | C5 | 37.7° | 34.5° |
| C3 | C2 | S1 | O13 | 68.4° | 78.3° |
| C3 | C2 | S1 | C14 | 115.6° | 117.7° |
| C3 | C2 | S1 | C20 | 119.7° | 117.8° |
| C3 | C2 | S1 | O12 | 148.8° | 147.3° |
| C3 | C2 | C14 | C20 | 125.9° | 124.7° |
| C3 | C2 | C14 | N15 | 175.0° | 177.3° |
| C3 | C2 | C20 | H5 | 180.0° | 172.3° |
| C3 | C2 | C20 | H6 | 60.0° | 67.7° |
| C3 | C2 | C20 | H7 | 60.0° | 52.3° |
| C3 | C2 | C14 | H8 | 65.2° | 57.2° |
| C3 | C2 | C14 | H9 | 55.1° | 62.8° |
| C5 | S1 | O13 | C2 | 97.4° | 102.3° |
| C5 | S1 | O13 | O12 | 121.9° | 128.9° |
| C5 | S1 | C2 | O12 | 111.1° | 112.8° |
| C5 | S1 | C2 | C14 | 153.3° | 152.2° |
| C5 | S1 | C2 | C20 | 82.0° | 83.3° |
| S1 | C5 | C6 | H3 | 150.8° | 3.2° |
| S1 | C5 | C6 | H4 | 21.5° | 134.3° |
| O13 | S1 | C2 | O12 | 142.8° | 134.4° |
| O13 | S1 | C2 | C14 | 47.2° | 39.4° |
| O13 | S1 | C2 | C20 | 171.9° | 163.9° |
| O13 | S1 | C5 | H2 | 158.2° | 140.6° |
| S1 | C2 | C14 | C20 | 120.5° | 124.6° |
| S1 | C2 | C14 | N15 | 71.4° | 66.5° |
| S1 | C2 | C3 | H1 | 85.0° | 81.1° |
| C2 | S1 | C5 | H2 | 93.7° | 106.6° |
| S1 | C2 | C20 | H5 | 66.3° | 61.4° |
| S1 | C2 | C20 | H6 | 173.7° | 178.5° |
| S1 | C2 | C20 | H7 | 53.7° | 58.5° |
| S1 | C2 | C14 | H8 | 48.4° | 53.5° |
| S1 | C2 | C14 | H9 | 168.7° | 173.6° |
| O12 | S1 | C2 | C14 | 95.6° | 95.0° |
| O12 | S1 | C2 | C20 | 29.1° | 29.5° |
| O12 | S1 | C5 | H2 | 26.7° | 6.2° |
| C2 | C14 | N15 | H8 | 119.8° | 120.0° |
| C2 | C14 | N15 | H9 | 119.8° | 119.9° |
| C2 | C14 | N15 | C18 | 85.5° | 125.1° |
| C2 | C14 | N15 | N16 | 103.6° | 55.1° |
| C14 | C2 | C3 | H1 | 33.7° | 36.6° |
| C14 | C2 | C20 | H5 | 57.2° | 63.1° |
| C14 | C2 | C20 | H6 | 62.8° | 56.9° |
| C14 | C2 | C20 | H7 | 177.2° | 176.9° |
| C2 | C14 | H8 | H9 | 120.5° | 120.0° |
| C20 | C2 | C14 | N15 | 49.1° | 58.1° |
| C20 | C2 | C3 | H1 | 159.9° | 161.1° |
| C2 | C20 | H5 | H6 | 120.0° | 120.0° |
| C2 | C20 | H5 | H7 | 120.0° | 119.9° |
| C2 | C20 | H6 | H7 | 120.0° | 119.9° |
| C20 | C2 | C14 | H8 | 168.9° | 178.1° |
| C20 | C2 | C14 | H9 | 70.7° | 61.8° |
| C14 | N15 | C18 | N16 | 171.3° | 179.9° |
| C14 | N15 | C18 | C19 | 172.1° | 180.0° |
| C14 | N15 | N16 | N17 | 173.4° | 180.0° |
| N15 | C14 | H8 | H9 | 120.5° | 120.0° |
| C14 | N15 | C18 | H11 | 7.9° | 0.0° |
| N15 | C18 | C19 | H11 | 180.0° | 180.0° |
| C18 | N15 | N16 | N17 | 0.8° | 0.1° |
| N15 | C18 | C19 | N17 | 0.4° | 0.1° |
| C18 | N15 | C14 | H8 | 34.3° | 5.1° |
| C18 | N15 | C14 | H9 | 154.7° | 115.0° |
| N15 | C18 | C19 | H10 | 179.5° | 179.8° |
| N16 | N15 | C18 | C19 | 0.8° | 0.1° |
| N15 | N16 | N17 | C19 | 0.5° | 0.0° |
| N16 | N15 | C14 | H8 | 136.6° | 175.1° |
| N16 | N15 | C14 | H9 | 16.2° | 64.9° |
| N16 | N15 | C18 | H11 | 179.2° | 179.9° |
| C18 | C19 | N17 | N16 | 0.1° | 0.0° |
| C18 | C19 | N17 | H10 | 180.0° | 179.8° |
| N16 | N17 | C19 | H10 | 180.0° | 179.8° |
| N17 | C19 | C18 | H11 | 179.6° | 179.9° |
| H2 | C5 | C6 | H3 | 16.0° | 132.8° |
| H2 | C5 | C6 | H4 | 113.3° | 1.7° |
| H5 | C20 | H6 | H7 | 120.0° | 120.1° |
| H10 | C19 | C18 | H11 | 0.5° | 0.2° |
