NOW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O18 | doub | 1.22Å | 1.22Å | |
| N16 | C17 | sing | 1.35Å | 1.37Å | |
| C19 | C17 | sing | 1.47Å | 1.48Å | |
| C20 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | N23 | sing | 1.37Å | 1.34Å | Aromatic |
| N22 | N23 | sing | 1.28Å | 1.27Å | Aromatic |
| N23 | C24 | sing | 1.47Å | 1.46Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C21 | N22 | doub | 1.31Å | 1.34Å | Aromatic |
| C25 | C21 | sing | 1.51Å | 1.52Å | |
| C21 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C28 | C25 | sing | 1.53Å | 1.53Å | |
| C27 | C25 | sing | 1.53Å | 1.54Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N16 | C9 | sing | 1.47Å | 1.46Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O11 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | N12 | sing | 1.35Å | 1.38Å | |
| C13 | N12 | sing | 1.46Å | 1.47Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N15 | C14 | doub | 1.28Å | 1.29Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C8 | C5 | sing | 1.51Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C17 | N16 | 118.8° | 120.0° |
| O18 | C17 | C19 | 119.8° | 120.0° |
| N16 | C17 | C19 | 121.4° | 120.0° |
| C17 | N16 | C9 | 123.9° | 120.0° |
| C17 | N16 | HN16 | 118.0° | 120.0° |
| C17 | C19 | C20 | 126.6° | 126.9° |
| C17 | C19 | N23 | 127.8° | 126.9° |
| C20 | C19 | N23 | 105.5° | 106.2° |
| C19 | C20 | C21 | 106.5° | 105.3° |
| C19 | C20 | H20 | 126.8° | 127.3° |
| C19 | N23 | N22 | 112.4° | 109.6° |
| C19 | N23 | C24 | 124.5° | 125.2° |
| N22 | N23 | C24 | 123.1° | 125.2° |
| N23 | N22 | C21 | 108.5° | 110.9° |
| N23 | C24 | H24 | 109.5° | 109.5° |
| N23 | C24 | H24A | 109.5° | 109.5° |
| N23 | C24 | H24B | 109.5° | 109.4° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.4° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| N22 | C21 | C25 | 123.3° | 126.1° |
| N22 | C21 | C20 | 107.1° | 107.9° |
| C25 | C21 | C20 | 129.6° | 126.0° |
| C21 | C25 | C28 | 108.8° | 109.5° |
| C21 | C25 | C27 | 109.6° | 109.5° |
| C21 | C25 | C26 | 108.7° | 109.5° |
| C21 | C20 | H20 | 126.7° | 127.3° |
| C28 | C25 | C27 | 109.8° | 109.4° |
| C28 | C25 | C26 | 109.6° | 109.5° |
| C25 | C28 | H28 | 109.5° | 109.5° |
| C25 | C28 | H28A | 109.5° | 109.4° |
| C25 | C28 | H28B | 109.5° | 109.4° |
| C27 | C25 | C26 | 110.3° | 109.5° |
| C25 | C27 | H27 | 109.5° | 109.4° |
| C25 | C27 | H27A | 109.5° | 109.5° |
| C25 | C27 | H27B | 109.5° | 109.5° |
| C25 | C26 | H26 | 109.5° | 109.5° |
| C25 | C26 | H26A | 109.5° | 109.5° |
| C25 | C26 | H26B | 109.4° | 109.5° |
| H28 | C28 | H28A | 109.5° | 109.5° |
| H28 | C28 | H28B | 109.5° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.4° |
| H27 | C27 | H27B | 109.4° | 109.4° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| H26 | C26 | H26A | 109.5° | 109.5° |
| H26 | C26 | H26B | 109.5° | 109.4° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| C9 | N16 | HN16 | 118.1° | 120.0° |
| N16 | C9 | C10 | 108.3° | 109.4° |
| N16 | C9 | C8 | 109.7° | 109.5° |
| N16 | C9 | H9 | 110.7° | 109.5° |
| C10 | C9 | C8 | 111.0° | 109.5° |
| C10 | C9 | H9 | 109.3° | 109.4° |
| C9 | C10 | O11 | 121.0° | 120.1° |
| C9 | C10 | N12 | 118.4° | 120.0° |
| C8 | C9 | H9 | 107.9° | 109.5° |
| C9 | C8 | C5 | 113.6° | 109.4° |
| C9 | C8 | H8 | 108.2° | 109.5° |
| C9 | C8 | H8A | 107.2° | 109.5° |
| O11 | C10 | N12 | 120.5° | 120.0° |
| C10 | N12 | C13 | 124.4° | 120.0° |
| C10 | N12 | HN12 | 117.8° | 120.0° |
| C13 | N12 | HN12 | 117.8° | 120.0° |
| N12 | C13 | C14 | 112.3° | 109.5° |
| N12 | C13 | H13 | 108.6° | 109.5° |
| N12 | C13 | H13A | 107.9° | 109.5° |
| C14 | C13 | H13 | 108.5° | 109.5° |
| C14 | C13 | H13A | 107.9° | 109.5° |
| C13 | C14 | N15 | 123.7° | 120.0° |
| C13 | C14 | H14 | 118.2° | 120.0° |
| H13 | C13 | H13A | 111.7° | 109.4° |
| N15 | C14 | H14 | 118.2° | 120.0° |
| C14 | N15 | HN15 | 109.8° | 120.0° |
| C5 | C8 | H8 | 108.1° | 109.4° |
| C5 | C8 | H8A | 107.2° | 109.4° |
| C8 | C5 | C6 | 121.4° | 120.0° |
| C8 | C5 | C3 | 119.6° | 120.0° |
| H8 | C8 | H8A | 112.7° | 109.5° |
| C6 | C5 | C3 | 119.0° | 120.0° |
| C5 | C6 | C4 | 120.5° | 120.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C5 | C3 | C1 | 120.4° | 120.0° |
| C5 | C3 | H3 | 119.8° | 120.0° |
| C1 | C3 | H3 | 119.8° | 120.0° |
| C3 | C1 | C2 | 120.1° | 120.0° |
| C3 | C1 | H1 | 120.0° | 120.0° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | C4 | 119.9° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C4 | C6 | H6 | 119.7° | 120.0° |
| C6 | C4 | C7 | 120.5° | 120.0° |
| C6 | C4 | C2 | 120.0° | 120.0° |
| C7 | C4 | C2 | 119.5° | 120.0° |
| C4 | C7 | H7 | 109.5° | 109.5° |
| C4 | C7 | H7A | 109.5° | 109.5° |
| C4 | C7 | H7B | 109.5° | 109.5° |
| C4 | C2 | H2 | 120.1° | 120.0° |
| H7 | C7 | H7A | 109.5° | 109.4° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C17 | N16 | C19 | 179.8° | 179.7° |
| O18 | C17 | C19 | C20 | 135.1° | 174.3° |
| O18 | C17 | C19 | N23 | 44.1° | 5.5° |
| O18 | C17 | N16 | C9 | 0.9° | 5.1° |
| O18 | C17 | N16 | HN16 | 179.1° | 175.0° |
| N16 | C17 | C19 | C20 | 45.1° | 5.4° |
| N16 | C17 | C19 | N23 | 135.7° | 174.8° |
| C17 | N16 | C9 | HN16 | 180.0° | 179.9° |
| C17 | N16 | C9 | C10 | 122.2° | 85.0° |
| C17 | N16 | C9 | C8 | 116.5° | 155.0° |
| C17 | N16 | C9 | H9 | 2.4° | 34.9° |
| C17 | C19 | C20 | N23 | 179.4° | 179.8° |
| C17 | C19 | N23 | N22 | 178.9° | 180.0° |
| C17 | C19 | N23 | C24 | 1.0° | 0.1° |
| C17 | C19 | C20 | C21 | 179.5° | 179.9° |
| C17 | C19 | C20 | H20 | 0.4° | 0.1° |
| C19 | C17 | N16 | C9 | 179.3° | 175.2° |
| C19 | C17 | N16 | HN16 | 0.7° | 4.7° |
| C20 | C19 | N23 | N22 | 0.4° | 0.2° |
| C20 | C19 | N23 | C24 | 179.7° | 179.7° |
| C19 | C20 | C21 | N22 | 0.7° | 0.3° |
| C19 | C20 | C21 | C25 | 178.9° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | N23 | N22 | C24 | 179.9° | 179.9° |
| C19 | N23 | C24 | H24 | 102.5° | 93.7° |
| C19 | N23 | C24 | H24A | 17.5° | 146.3° |
| C19 | N23 | C24 | H24B | 137.5° | 26.3° |
| C19 | N23 | N22 | C21 | 0.9° | 0.0° |
| N23 | C19 | C20 | C21 | 0.2° | 0.3° |
| N23 | C19 | C20 | H20 | 179.8° | 180.0° |
| N22 | N23 | C24 | H24 | 77.6° | 86.2° |
| N22 | N23 | C24 | H24A | 162.4° | 33.8° |
| N22 | N23 | C24 | H24B | 42.4° | 153.8° |
| N23 | N22 | C21 | C25 | 179.3° | 180.0° |
| N23 | N22 | C21 | C20 | 0.9° | 0.2° |
| N23 | C24 | H24 | H24A | 120.0° | 120.0° |
| N23 | C24 | H24 | H24B | 120.0° | 120.0° |
| N23 | C24 | H24A | H24B | 120.0° | 119.9° |
| C24 | N23 | N22 | C21 | 179.2° | 179.9° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| N22 | C21 | C25 | C20 | 178.0° | 179.8° |
| N22 | C21 | C25 | C28 | 159.8° | 15.0° |
| N22 | C21 | C25 | C27 | 39.7° | 135.0° |
| N22 | C21 | C25 | C26 | 80.9° | 105.0° |
| N22 | C21 | C20 | H20 | 179.3° | 180.0° |
| C21 | C25 | C28 | C27 | 120.0° | 120.0° |
| C21 | C25 | C28 | C26 | 118.7° | 120.0° |
| C21 | C25 | C27 | C26 | 119.6° | 120.1° |
| C21 | C25 | C28 | H28 | 10.9° | 59.9° |
| C21 | C25 | C28 | H28A | 109.1° | 180.0° |
| C21 | C25 | C28 | H28B | 130.9° | 60.1° |
| C21 | C25 | C27 | H27 | 137.3° | 60.1° |
| C21 | C25 | C27 | H27A | 17.3° | 180.0° |
| C21 | C25 | C27 | H27B | 102.7° | 59.9° |
| C21 | C25 | C26 | H26 | 42.2° | 60.0° |
| C21 | C25 | C26 | H26A | 77.8° | 180.0° |
| C21 | C25 | C26 | H26B | 162.2° | 60.0° |
| C25 | C21 | C20 | H20 | 1.1° | 0.2° |
| C20 | C21 | C25 | C28 | 22.2° | 164.7° |
| C20 | C21 | C25 | C27 | 142.4° | 44.8° |
| C20 | C21 | C25 | C26 | 97.0° | 75.2° |
| C28 | C25 | C27 | C26 | 120.9° | 120.0° |
| C25 | C28 | H28 | H28A | 120.0° | 120.0° |
| C25 | C28 | H28 | H28B | 120.0° | 120.0° |
| C25 | C28 | H28A | H28B | 120.0° | 119.9° |
| C28 | C25 | C27 | H27 | 17.8° | 180.0° |
| C28 | C25 | C27 | H27A | 102.3° | 60.1° |
| C28 | C25 | C27 | H27B | 137.7° | 60.0° |
| C28 | C25 | C26 | H26 | 161.1° | 60.0° |
| C28 | C25 | C26 | H26A | 41.0° | 60.0° |
| C28 | C25 | C26 | H26B | 79.0° | 180.0° |
| C27 | C25 | C28 | H28 | 130.9° | 60.0° |
| C27 | C25 | C28 | H28A | 10.9° | 60.0° |
| C27 | C25 | C28 | H28B | 109.1° | 180.0° |
| C25 | C27 | H27 | H27A | 120.0° | 120.0° |
| C25 | C27 | H27 | H27B | 120.0° | 120.0° |
| C25 | C27 | H27A | H27B | 120.0° | 120.1° |
| C27 | C25 | C26 | H26 | 77.9° | 180.0° |
| C27 | C25 | C26 | H26A | 162.1° | 60.0° |
| C27 | C25 | C26 | H26B | 42.1° | 60.1° |
| C26 | C25 | C28 | H28 | 107.8° | 180.0° |
| C26 | C25 | C28 | H28A | 132.2° | 60.0° |
| C26 | C25 | C28 | H28B | 12.2° | 60.0° |
| C26 | C25 | C27 | H27 | 103.1° | 60.0° |
| C26 | C25 | C27 | H27A | 136.9° | 59.9° |
| C26 | C25 | C27 | H27B | 16.9° | 180.0° |
| C25 | C26 | H26 | H26A | 120.0° | 120.0° |
| C25 | C26 | H26 | H26B | 120.0° | 120.0° |
| C25 | C26 | H26A | H26B | 120.0° | 120.0° |
| H28 | C28 | H28A | H28B | 120.0° | 120.1° |
| H27 | C27 | H27A | H27B | 120.0° | 119.9° |
| H26 | C26 | H26A | H26B | 120.0° | 119.9° |
| N16 | C9 | C10 | C8 | 120.5° | 120.0° |
| N16 | C9 | C10 | H9 | 120.6° | 119.9° |
| N16 | C9 | C8 | H9 | 120.6° | 120.0° |
| N16 | C9 | C10 | O11 | 30.0° | 0.0° |
| N16 | C9 | C10 | N12 | 150.0° | 180.0° |
| N16 | C9 | C8 | C5 | 48.5° | 65.0° |
| N16 | C9 | C8 | H8 | 71.5° | 54.9° |
| N16 | C9 | C8 | H8A | 166.7° | 175.0° |
| HN16 | N16 | C9 | C10 | 57.9° | 95.1° |
| HN16 | N16 | C9 | C8 | 63.5° | 24.9° |
| HN16 | N16 | C9 | H9 | 177.6° | 145.0° |
| C10 | C9 | C8 | H9 | 119.7° | 120.0° |
| C9 | C10 | O11 | N12 | 180.0° | 180.0° |
| C9 | C10 | N12 | C13 | 179.1° | 180.0° |
| C9 | C10 | N12 | HN12 | 0.9° | 0.0° |
| C10 | C9 | C8 | C5 | 168.2° | 175.0° |
| C10 | C9 | C8 | H8 | 48.2° | 65.0° |
| C10 | C9 | C8 | H8A | 73.6° | 55.1° |
| C8 | C9 | C10 | O11 | 90.5° | 120.0° |
| C8 | C9 | C10 | N12 | 89.5° | 60.0° |
| C9 | C8 | C5 | H8 | 120.0° | 120.0° |
| C9 | C8 | C5 | H8A | 118.2° | 120.0° |
| C9 | C8 | H8 | H8A | 118.4° | 120.1° |
| C9 | C8 | C5 | C6 | 129.2° | 90.3° |
| C9 | C8 | C5 | C3 | 50.5° | 90.0° |
| H9 | C9 | C10 | O11 | 150.6° | 120.0° |
| H9 | C9 | C10 | N12 | 29.4° | 60.0° |
| H9 | C9 | C8 | C5 | 72.1° | 55.0° |
| H9 | C9 | C8 | H8 | 167.9° | 175.0° |
| H9 | C9 | C8 | H8A | 46.1° | 64.9° |
| O11 | C10 | N12 | C13 | 0.9° | 0.0° |
| O11 | C10 | N12 | HN12 | 179.1° | 180.0° |
| C10 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 117.9° | 180.0° |
| C10 | N12 | C13 | H13 | 2.1° | 60.0° |
| C10 | N12 | C13 | H13A | 123.3° | 59.9° |
| N12 | C13 | C14 | H13 | 120.0° | 120.0° |
| N12 | C13 | C14 | H13A | 118.8° | 120.0° |
| N12 | C13 | H13 | H13A | 118.9° | 120.0° |
| N12 | C13 | C14 | N15 | 169.0° | 124.9° |
| N12 | C13 | C14 | H14 | 11.0° | 55.0° |
| HN12 | N12 | C13 | C14 | 62.1° | 0.0° |
| HN12 | N12 | C13 | H13 | 177.9° | 120.0° |
| HN12 | N12 | C13 | H13A | 56.7° | 120.1° |
| C14 | C13 | H13 | H13A | 118.8° | 120.0° |
| C13 | C14 | N15 | H14 | 180.0° | 179.9° |
| C13 | C14 | N15 | HN15 | 180.0° | 180.0° |
| H13 | C13 | C14 | N15 | 49.0° | 4.9° |
| H13 | C13 | C14 | H14 | 131.0° | 175.0° |
| H13A | C13 | C14 | N15 | 72.2° | 115.0° |
| H13A | C13 | C14 | H14 | 107.8° | 65.0° |
| H14 | C14 | N15 | HN15 | 0.0° | 0.1° |
| C5 | C8 | H8 | H8A | 118.3° | 120.0° |
| C8 | C5 | C6 | C3 | 179.7° | 179.7° |
| C8 | C5 | C3 | C1 | 179.0° | 180.0° |
| C8 | C5 | C3 | H3 | 1.0° | 0.0° |
| C8 | C5 | C6 | C4 | 180.0° | 180.0° |
| C8 | C5 | C6 | H6 | 0.0° | 0.0° |
| H8 | C8 | C5 | C6 | 9.2° | 149.7° |
| H8 | C8 | C5 | C3 | 170.5° | 30.0° |
| H8A | C8 | C5 | C6 | 112.5° | 29.7° |
| H8A | C8 | C5 | C3 | 67.7° | 150.0° |
| C6 | C5 | C3 | C1 | 0.7° | 0.3° |
| C6 | C5 | C3 | H3 | 179.3° | 179.7° |
| C5 | C6 | C4 | H6 | 180.0° | 180.0° |
| C5 | C6 | C4 | C7 | 179.7° | 180.0° |
| C5 | C6 | C4 | C2 | 0.3° | 0.0° |
| C5 | C3 | C1 | H3 | 180.0° | 180.0° |
| C5 | C3 | C1 | C2 | 1.7° | 0.0° |
| C5 | C3 | C1 | H1 | 178.3° | 179.9° |
| C3 | C5 | C6 | C4 | 0.3° | 0.3° |
| C3 | C5 | C6 | H6 | 179.7° | 179.7° |
| C3 | C1 | C2 | H1 | 180.0° | 180.0° |
| C3 | C1 | C2 | C4 | 1.7° | 0.3° |
| C3 | C1 | C2 | H2 | 178.3° | 180.0° |
| H3 | C3 | C1 | C2 | 178.3° | 180.0° |
| H3 | C3 | C1 | H1 | 1.8° | 0.1° |
| C1 | C2 | C4 | C6 | 0.7° | 0.3° |
| C1 | C2 | C4 | C7 | 179.3° | 179.7° |
| C1 | C2 | C4 | H2 | 180.0° | 179.7° |
| H1 | C1 | C2 | C4 | 178.3° | 179.8° |
| H1 | C1 | C2 | H2 | 1.7° | 0.0° |
| C6 | C4 | C7 | C2 | 180.0° | 180.0° |
| C6 | C4 | C7 | H7 | 29.0° | 90.0° |
| C6 | C4 | C7 | H7A | 91.0° | 150.0° |
| C6 | C4 | C7 | H7B | 149.0° | 30.0° |
| C6 | C4 | C2 | H2 | 179.3° | 180.0° |
| H6 | C6 | C4 | C7 | 0.3° | 0.0° |
| H6 | C6 | C4 | C2 | 179.7° | 180.0° |
| C4 | C7 | H7 | H7A | 120.0° | 120.0° |
| C4 | C7 | H7 | H7B | 120.0° | 120.0° |
| C4 | C7 | H7A | H7B | 120.0° | 120.0° |
| C7 | C4 | C2 | H2 | 0.7° | 0.0° |
| C2 | C4 | C7 | H7 | 151.0° | 90.0° |
| C2 | C4 | C7 | H7A | 89.0° | 30.0° |
| C2 | C4 | C7 | H7B | 31.0° | 150.0° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
