TIM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | N4 | sing | 1.47Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | O1 | sing | 1.43Å | 1.41Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | N4 | sing | 1.47Å | 1.44Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N4 | C7 | sing | 1.40Å | 1.37Å | |
| C7 | N8 | doub | 1.31Å | 1.34Å | Aromatic |
| C7 | C11 | sing | 1.38Å | 1.52Å | Aromatic |
| N8 | S9 | sing | 1.70Å | 1.64Å | Aromatic |
| S9 | N10 | sing | 1.70Å | 1.64Å | Aromatic |
| N10 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.37Å | |
| O12 | C13 | sing | 1.43Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | O15 | sing | 1.43Å | 1.40Å | |
| C14 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C16 | N17 | sing | 1.47Å | 1.44Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N17 | C18 | sing | 1.47Å | 1.48Å | |
| N17 | HN17 | sing | 1.01Å | 1.00Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | C20 | sing | 1.53Å | 1.55Å | |
| C18 | C21 | sing | 1.53Å | 1.54Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | N4 | 112.6° | 109.3° |
| C6 | C5 | H5 | 108.4° | 109.5° |
| C6 | C5 | H5A | 107.8° | 109.5° |
| C5 | C6 | O1 | 110.0° | 109.2° |
| C5 | C6 | H6 | 109.3° | 109.5° |
| C5 | C6 | H6A | 109.2° | 109.5° |
| N4 | C5 | H5 | 108.4° | 109.5° |
| N4 | C5 | H5A | 107.7° | 109.5° |
| C5 | N4 | C3 | 118.8° | 110.7° |
| C5 | N4 | C7 | 117.9° | 111.0° |
| H5 | C5 | H5A | 112.0° | 109.5° |
| O1 | C6 | H6 | 109.3° | 109.6° |
| O1 | C6 | H6A | 109.2° | 109.5° |
| C6 | O1 | C2 | 111.3° | 113.7° |
| H6 | C6 | H6A | 109.9° | 109.5° |
| O1 | C2 | C3 | 114.7° | 109.2° |
| O1 | C2 | H2 | 107.8° | 109.5° |
| O1 | C2 | H2A | 106.6° | 109.5° |
| C3 | C2 | H2 | 107.8° | 109.5° |
| C3 | C2 | H2A | 106.6° | 109.5° |
| C2 | C3 | N4 | 114.8° | 109.3° |
| C2 | C3 | H3 | 107.7° | 109.5° |
| C2 | C3 | H3A | 106.5° | 109.5° |
| H2 | C2 | H2A | 113.6° | 109.5° |
| N4 | C3 | H3 | 107.7° | 109.5° |
| N4 | C3 | H3A | 106.5° | 109.5° |
| C3 | N4 | C7 | 122.3° | 111.0° |
| H3 | C3 | H3A | 113.8° | 109.5° |
| N4 | C7 | N8 | 120.9° | 122.2° |
| N4 | C7 | C11 | 129.5° | 122.2° |
| N8 | C7 | C11 | 109.6° | 115.6° |
| C7 | N8 | S9 | 109.5° | 106.4° |
| C7 | C11 | N10 | 113.2° | 115.7° |
| C7 | C11 | O12 | 123.5° | 122.1° |
| N8 | S9 | N10 | 99.3° | 95.8° |
| S9 | N10 | C11 | 108.3° | 106.4° |
| N10 | C11 | O12 | 123.2° | 122.2° |
| C11 | O12 | C13 | 118.1° | 117.0° |
| O12 | C13 | C14 | 100.6° | 109.5° |
| O12 | C13 | H13 | 112.6° | 109.5° |
| O12 | C13 | H13A | 114.4° | 109.5° |
| C14 | C13 | H13 | 112.5° | 109.4° |
| C14 | C13 | H13A | 114.4° | 109.5° |
| C13 | C14 | O15 | 113.5° | 109.5° |
| C13 | C14 | C16 | 109.4° | 109.5° |
| C13 | C14 | H14 | 107.4° | 109.4° |
| H13 | C13 | H13A | 102.8° | 109.5° |
| O15 | C14 | C16 | 111.1° | 109.5° |
| O15 | C14 | H14 | 105.4° | 109.5° |
| C14 | O15 | HO15 | 109.5° | 113.9° |
| C16 | C14 | H14 | 109.9° | 109.4° |
| C14 | C16 | N17 | 119.3° | 109.5° |
| C14 | C16 | H16 | 106.3° | 109.5° |
| C14 | C16 | H16A | 104.0° | 109.5° |
| N17 | C16 | H16 | 106.3° | 109.5° |
| N17 | C16 | H16A | 104.1° | 109.4° |
| C16 | N17 | C18 | 107.1° | 111.0° |
| C16 | N17 | HN17 | 110.3° | 111.0° |
| H16 | C16 | H16A | 117.5° | 109.4° |
| C18 | N17 | HN17 | 110.3° | 111.0° |
| N17 | C18 | C19 | 111.0° | 109.4° |
| N17 | C18 | C20 | 108.7° | 109.5° |
| N17 | C18 | C21 | 109.4° | 109.4° |
| C19 | C18 | C20 | 108.6° | 109.5° |
| C19 | C18 | C21 | 109.1° | 109.5° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C18 | C19 | H19A | 109.4° | 109.4° |
| C18 | C19 | H19B | 109.5° | 109.5° |
| C20 | C18 | C21 | 110.0° | 109.5° |
| C18 | C20 | H20 | 109.5° | 109.5° |
| C18 | C20 | H20A | 109.5° | 109.4° |
| C18 | C20 | H20B | 109.5° | 109.4° |
| C18 | C21 | H21 | 109.5° | 109.4° |
| C18 | C21 | H21A | 109.5° | 109.4° |
| C18 | C21 | H21B | 109.5° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.6° |
| H20 | C20 | H20B | 109.5° | 109.4° |
| H20A | C20 | H20B | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.4° |
| H21 | C21 | H21B | 109.4° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | N4 | H5 | 120.0° | 119.9° |
| C6 | C5 | N4 | H5A | 118.7° | 120.0° |
| C6 | C5 | H5 | H5A | 118.8° | 120.1° |
| C5 | C6 | O1 | H6 | 120.0° | 119.9° |
| C5 | C6 | O1 | H6A | 119.8° | 119.9° |
| C5 | C6 | H6 | H6A | 119.8° | 120.1° |
| C5 | C6 | O1 | C2 | 63.3° | 58.7° |
| C6 | C5 | N4 | C3 | 36.1° | 58.7° |
| C6 | C5 | N4 | C7 | 155.3° | 177.6° |
| N4 | C5 | H5 | H5A | 118.7° | 120.1° |
| N4 | C5 | C6 | O1 | 54.0° | 56.9° |
| N4 | C5 | C6 | H6 | 174.0° | 176.8° |
| N4 | C5 | C6 | H6A | 65.8° | 63.1° |
| C5 | N4 | C3 | C2 | 26.1° | 58.7° |
| C5 | N4 | C3 | C7 | 168.1° | 123.7° |
| C5 | N4 | C3 | H3 | 93.9° | 61.3° |
| C5 | N4 | C3 | H3A | 143.7° | 178.6° |
| C5 | N4 | C7 | N8 | 123.5° | 0.0° |
| C5 | N4 | C7 | C11 | 57.6° | 179.7° |
| H5 | C5 | C6 | O1 | 173.9° | 176.7° |
| H5 | C5 | C6 | H6 | 66.1° | 63.3° |
| H5 | C5 | C6 | H6A | 54.1° | 56.8° |
| H5 | C5 | N4 | C3 | 156.1° | 178.6° |
| H5 | C5 | N4 | C7 | 35.3° | 57.7° |
| H5A | C5 | C6 | O1 | 64.7° | 63.1° |
| H5A | C5 | C6 | H6 | 55.3° | 56.8° |
| H5A | C5 | C6 | H6A | 175.5° | 177.0° |
| H5A | C5 | N4 | C3 | 82.5° | 61.3° |
| H5A | C5 | N4 | C7 | 86.1° | 62.4° |
| O1 | C6 | H6 | H6A | 119.8° | 120.1° |
| C6 | O1 | C2 | C3 | 53.7° | 58.7° |
| C6 | O1 | C2 | H2 | 173.7° | 178.6° |
| C6 | O1 | C2 | H2A | 64.0° | 61.3° |
| H6 | C6 | O1 | C2 | 176.7° | 178.6° |
| H6A | C6 | O1 | C2 | 56.5° | 61.2° |
| O1 | C2 | C3 | H2 | 120.0° | 119.9° |
| O1 | C2 | C3 | H2A | 117.7° | 120.0° |
| O1 | C2 | H2 | H2A | 117.9° | 120.1° |
| O1 | C2 | C3 | N4 | 33.9° | 56.9° |
| O1 | C2 | C3 | H3 | 86.1° | 63.1° |
| O1 | C2 | C3 | H3A | 151.5° | 176.8° |
| C3 | C2 | H2 | H2A | 117.8° | 120.1° |
| C2 | C3 | N4 | H3 | 120.0° | 120.0° |
| C2 | C3 | N4 | H3A | 117.6° | 119.9° |
| C2 | C3 | H3 | H3A | 117.8° | 120.1° |
| C2 | C3 | N4 | C7 | 165.8° | 177.6° |
| H2 | C2 | C3 | N4 | 153.9° | 176.8° |
| H2 | C2 | C3 | H3 | 33.9° | 56.8° |
| H2 | C2 | C3 | H3A | 88.5° | 63.3° |
| H2A | C2 | C3 | N4 | 83.8° | 63.1° |
| H2A | C2 | C3 | H3 | 156.2° | 176.9° |
| H2A | C2 | C3 | H3A | 33.8° | 56.8° |
| N4 | C3 | H3 | H3A | 117.8° | 120.1° |
| C3 | N4 | C7 | N8 | 44.7° | 123.6° |
| C3 | N4 | C7 | C11 | 134.2° | 56.2° |
| H3 | C3 | N4 | C7 | 74.2° | 62.4° |
| H3A | C3 | N4 | C7 | 48.2° | 57.7° |
| N4 | C7 | N8 | C11 | 179.1° | 179.8° |
| N4 | C7 | N8 | S9 | 179.3° | 180.0° |
| N4 | C7 | C11 | N10 | 179.5° | 179.8° |
| N4 | C7 | C11 | O12 | 2.3° | 0.1° |
| C7 | N8 | S9 | N10 | 0.1° | 0.0° |
| N8 | C7 | C11 | N10 | 0.5° | 0.4° |
| N8 | C7 | C11 | O12 | 178.7° | 179.7° |
| C11 | C7 | N8 | S9 | 0.2° | 0.2° |
| C7 | C11 | N10 | S9 | 0.6° | 0.4° |
| C7 | C11 | N10 | O12 | 178.1° | 179.9° |
| C7 | C11 | O12 | C13 | 170.8° | 180.0° |
| N8 | S9 | N10 | C11 | 0.4° | 0.2° |
| S9 | N10 | C11 | O12 | 178.7° | 179.8° |
| N10 | C11 | O12 | C13 | 11.3° | 0.2° |
| C11 | O12 | C13 | C14 | 173.4° | 180.0° |
| C11 | O12 | C13 | H13 | 53.4° | 60.0° |
| C11 | O12 | C13 | H13A | 63.6° | 60.0° |
| O12 | C13 | C14 | H13 | 120.0° | 120.0° |
| O12 | C13 | C14 | H13A | 123.1° | 120.0° |
| O12 | C13 | H13 | H13A | 123.6° | 120.0° |
| O12 | C13 | C14 | O15 | 151.9° | 65.0° |
| O12 | C13 | C14 | C16 | 83.4° | 175.0° |
| O12 | C13 | C14 | H14 | 35.8° | 55.0° |
| C14 | C13 | H13 | H13A | 123.6° | 120.0° |
| C13 | C14 | O15 | C16 | 123.8° | 120.0° |
| C13 | C14 | O15 | H14 | 117.2° | 120.0° |
| C13 | C14 | C16 | H14 | 117.6° | 119.9° |
| C13 | C14 | O15 | HO15 | 145.9° | 60.0° |
| C13 | C14 | C16 | N17 | 158.9° | 180.0° |
| C13 | C14 | C16 | H16 | 38.9° | 60.0° |
| C13 | C14 | C16 | H16A | 85.8° | 60.0° |
| H13 | C13 | C14 | O15 | 31.9° | 55.0° |
| H13 | C13 | C14 | C16 | 156.6° | 65.0° |
| H13 | C13 | C14 | H14 | 84.2° | 175.1° |
| H13A | C13 | C14 | O15 | 85.0° | 175.0° |
| H13A | C13 | C14 | C16 | 39.7° | 55.0° |
| H13A | C13 | C14 | H14 | 158.9° | 64.9° |
| O15 | C14 | C16 | H14 | 116.3° | 120.1° |
| O15 | C14 | C16 | N17 | 32.8° | 60.0° |
| O15 | C14 | C16 | H16 | 87.2° | 60.0° |
| O15 | C14 | C16 | H16A | 148.1° | 180.0° |
| C16 | C14 | O15 | HO15 | 22.2° | 60.0° |
| C14 | C16 | N17 | H16 | 120.0° | 120.0° |
| C14 | C16 | N17 | H16A | 115.3° | 120.1° |
| C14 | C16 | H16 | H16A | 115.9° | 120.1° |
| C14 | C16 | N17 | C18 | 153.9° | 180.0° |
| C14 | C16 | N17 | HN17 | 33.9° | 56.0° |
| H14 | C14 | O15 | HO15 | 96.8° | 180.0° |
| H14 | C14 | C16 | N17 | 83.5° | 60.1° |
| H14 | C14 | C16 | H16 | 156.5° | 179.9° |
| H14 | C14 | C16 | H16A | 31.8° | 59.9° |
| N17 | C16 | H16 | H16A | 116.0° | 119.9° |
| C16 | N17 | C18 | HN17 | 120.0° | 123.9° |
| C16 | N17 | C18 | C19 | 157.5° | 60.0° |
| C16 | N17 | C18 | C20 | 38.2° | 180.0° |
| C16 | N17 | C18 | C21 | 82.0° | 60.0° |
| H16 | C16 | N17 | C18 | 86.1° | 60.0° |
| H16 | C16 | N17 | HN17 | 153.9° | 176.0° |
| H16A | C16 | N17 | C18 | 38.6° | 59.9° |
| H16A | C16 | N17 | HN17 | 81.4° | 64.0° |
| N17 | C18 | C19 | C20 | 119.4° | 120.0° |
| N17 | C18 | C19 | C21 | 120.7° | 120.0° |
| N17 | C18 | C20 | C21 | 119.8° | 120.0° |
| N17 | C18 | C19 | H19 | 157.9° | 60.0° |
| N17 | C18 | C19 | H19A | 37.9° | 180.0° |
| N17 | C18 | C19 | H19B | 82.1° | 60.0° |
| N17 | C18 | C20 | H20 | 179.5° | 59.9° |
| N17 | C18 | C20 | H20A | 59.5° | 180.0° |
| N17 | C18 | C20 | H20B | 60.5° | 60.0° |
| N17 | C18 | C21 | H21 | 42.0° | 60.0° |
| N17 | C18 | C21 | H21A | 78.0° | 180.0° |
| N17 | C18 | C21 | H21B | 161.9° | 60.0° |
| HN17 | N17 | C18 | C19 | 82.5° | 63.9° |
| HN17 | N17 | C18 | C20 | 158.2° | 56.1° |
| HN17 | N17 | C18 | C21 | 38.0° | 176.0° |
| C19 | C18 | C20 | C21 | 119.3° | 120.1° |
| C18 | C19 | H19 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19B | 120.0° | 120.0° |
| C18 | C19 | H19A | H19B | 120.0° | 120.0° |
| C19 | C18 | C20 | H20 | 58.6° | 179.9° |
| C19 | C18 | C20 | H20A | 61.4° | 60.0° |
| C19 | C18 | C20 | H20B | 178.6° | 60.0° |
| C19 | C18 | C21 | H21 | 163.6° | 59.9° |
| C19 | C18 | C21 | H21A | 43.6° | 60.0° |
| C19 | C18 | C21 | H21B | 76.4° | 180.0° |
| C20 | C18 | C19 | H19 | 82.7° | 60.0° |
| C20 | C18 | C19 | H19A | 157.3° | 60.0° |
| C20 | C18 | C19 | H19B | 37.3° | 180.0° |
| C18 | C20 | H20 | H20A | 120.0° | 120.0° |
| C18 | C20 | H20 | H20B | 120.0° | 119.9° |
| C18 | C20 | H20A | H20B | 120.0° | 119.9° |
| C20 | C18 | C21 | H21 | 77.4° | 180.0° |
| C20 | C18 | C21 | H21A | 162.6° | 60.1° |
| C20 | C18 | C21 | H21B | 42.6° | 60.0° |
| C21 | C18 | C19 | H19 | 37.2° | 180.0° |
| C21 | C18 | C19 | H19A | 82.8° | 60.0° |
| C21 | C18 | C19 | H19B | 157.2° | 60.0° |
| C21 | C18 | C20 | H20 | 60.7° | 60.0° |
| C21 | C18 | C20 | H20A | 179.3° | 60.1° |
| C21 | C18 | C20 | H20B | 59.3° | 180.0° |
| C18 | C21 | H21 | H21A | 120.0° | 119.9° |
| C18 | C21 | H21 | H21B | 120.0° | 120.0° |
| C18 | C21 | H21A | H21B | 120.0° | 120.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
| H21 | C21 | H21A | H21B | 120.0° | 120.1° |
