328
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.45Å | Aromatic |
| C3 | C7 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | N25 | trip | 1.14Å | 1.15Å | |
| C9 | O18 | sing | 1.43Å | 1.44Å | |
| C10 | C15 | sing | 1.53Å | 1.56Å | |
| C10 | N11 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | N11 | sing | 1.47Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.61Å | |
| C14 | N17 | sing | 1.46Å | 1.47Å | |
| C16 | C6 | sing | 1.48Å | 1.52Å | |
| C16 | N11 | sing | 1.35Å | 1.40Å | |
| C16 | O8 | doub | 1.22Å | 1.21Å | |
| C19 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | O18 | sing | 1.36Å | 1.39Å | |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | N22 | doub | 1.32Å | 1.36Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| N17 | C23 | sing | 1.39Å | 1.40Å | |
| C23 | N22 | sing | 1.33Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.9° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C2 | C1 | H1 | 120.6° | 119.9° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C1 | C6 | C16 | 121.5° | 120.0° |
| C1 | C6 | C5 | 119.4° | 120.0° |
| C6 | C1 | H1 | 120.5° | 120.1° |
| C2 | C3 | C7 | 120.6° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C7 | C3 | C4 | 119.0° | 120.0° |
| C3 | C7 | N25 | 179.1° | 180.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C9 | O18 | C19 | 122.3° | 117.0° |
| O18 | C9 | H9 | 109.5° | 109.5° |
| O18 | C9 | H9A | 109.5° | 109.4° |
| O18 | C9 | H9B | 109.5° | 109.5° |
| C15 | C10 | N11 | 103.9° | 108.8° |
| C10 | C15 | C14 | 112.6° | 109.3° |
| C15 | C10 | H10 | 111.4° | 109.6° |
| C15 | C10 | H10A | 112.6° | 109.6° |
| C10 | C15 | H15 | 108.5° | 109.5° |
| C10 | C15 | H15A | 107.7° | 109.5° |
| C10 | N11 | C12 | 116.4° | 118.7° |
| C10 | N11 | C16 | 119.9° | 120.6° |
| N11 | C10 | H10 | 111.4° | 109.6° |
| N11 | C10 | H10A | 112.5° | 109.6° |
| C13 | C12 | N11 | 106.0° | 108.7° |
| C12 | C13 | C14 | 109.1° | 109.3° |
| C13 | C12 | H12 | 110.6° | 109.6° |
| C13 | C12 | H12A | 111.4° | 109.6° |
| C12 | C13 | H13 | 109.6° | 109.5° |
| C12 | C13 | H13A | 109.7° | 109.5° |
| C12 | N11 | C16 | 123.7° | 120.6° |
| N11 | C12 | H12 | 110.6° | 109.6° |
| N11 | C12 | H12A | 111.4° | 109.6° |
| C13 | C14 | C15 | 110.6° | 109.5° |
| C13 | C14 | N17 | 106.9° | 109.5° |
| C14 | C13 | H13 | 109.6° | 109.5° |
| C14 | C13 | H13A | 109.7° | 109.5° |
| C13 | C14 | H14 | 112.9° | 109.5° |
| C15 | C14 | N17 | 115.7° | 109.5° |
| C15 | C14 | H14 | 103.5° | 109.5° |
| C14 | C15 | H15 | 108.4° | 109.5° |
| C14 | C15 | H15A | 107.7° | 109.5° |
| C14 | N17 | C23 | 124.5° | 120.0° |
| N17 | C14 | H14 | 107.4° | 109.4° |
| C14 | N17 | HN17 | 104.8° | 120.0° |
| C6 | C16 | N11 | 122.3° | 120.0° |
| C6 | C16 | O8 | 115.6° | 120.0° |
| C16 | C6 | C5 | 119.1° | 120.0° |
| N11 | C16 | O8 | 122.1° | 120.0° |
| C20 | C19 | C24 | 119.0° | 118.4° |
| C20 | C19 | O18 | 117.5° | 120.8° |
| C19 | C20 | C21 | 120.4° | 119.3° |
| C19 | C20 | H20 | 119.8° | 120.4° |
| C24 | C19 | O18 | 123.5° | 120.8° |
| C19 | C24 | C23 | 119.0° | 119.0° |
| C19 | C24 | H24 | 120.5° | 120.4° |
| C20 | C21 | N22 | 119.4° | 120.9° |
| C21 | C20 | H20 | 119.8° | 120.4° |
| C20 | C21 | H21 | 120.3° | 119.5° |
| C21 | N22 | C23 | 122.5° | 121.7° |
| N22 | C21 | H21 | 120.3° | 119.5° |
| C24 | C23 | N17 | 121.7° | 119.7° |
| C24 | C23 | N22 | 119.7° | 120.7° |
| C23 | C24 | H24 | 120.5° | 120.5° |
| C6 | C5 | C4 | 121.4° | 120.0° |
| C6 | C5 | H5 | 119.3° | 120.0° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| N17 | C23 | N22 | 118.6° | 119.7° |
| C23 | N17 | HN17 | 104.7° | 120.0° |
| H9 | C9 | H9A | 109.4° | 109.4° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H10 | C10 | H10A | 105.2° | 109.7° |
| H12 | C12 | H12A | 106.8° | 109.7° |
| H13 | C13 | H13A | 109.1° | 109.5° |
| H15 | C15 | H15A | 112.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C7 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C16 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C6 | C16 | C5 | 180.0° | 180.0° |
| C1 | C6 | C16 | N11 | 118.2° | 41.5° |
| C1 | C6 | C16 | O8 | 62.0° | 138.5° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C2 | C3 | C7 | C4 | 179.6° | 179.9° |
| C2 | C3 | C7 | N25 | 82.0° | 175.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C7 | C3 | C4 | C5 | 179.7° | 180.0° |
| C7 | C3 | C2 | H2 | 0.3° | 0.1° |
| C7 | C3 | C4 | H4 | 0.3° | 0.1° |
| C4 | C3 | C7 | N25 | 97.7° | 4.3° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C9 | O18 | C19 | C20 | 179.9° | 0.0° |
| C9 | O18 | C19 | C24 | 0.1° | 179.8° |
| O18 | C9 | H9 | H9A | 120.0° | 120.0° |
| O18 | C9 | H9 | H9B | 120.0° | 120.0° |
| O18 | C9 | H9A | H9B | 120.0° | 120.0° |
| C15 | C10 | N11 | H10 | 120.0° | 119.8° |
| C15 | C10 | N11 | H10A | 122.1° | 119.7° |
| C15 | C10 | N11 | C12 | 63.4° | 53.7° |
| C10 | C15 | C14 | C13 | 53.2° | 61.4° |
| C10 | C15 | C14 | H15 | 120.0° | 120.0° |
| C10 | C15 | C14 | H15A | 118.6° | 119.9° |
| C10 | C15 | C14 | N17 | 68.4° | 178.6° |
| C15 | C10 | N11 | C16 | 116.4° | 126.4° |
| C15 | C10 | H10 | H10A | 122.3° | 120.3° |
| C10 | C15 | C14 | H14 | 174.3° | 58.7° |
| C10 | C15 | H15 | H15A | 118.7° | 120.1° |
| C10 | N11 | C12 | C13 | 69.2° | 53.7° |
| C10 | N11 | C12 | C16 | 179.8° | 179.9° |
| N11 | C10 | C15 | C14 | 52.4° | 54.7° |
| C10 | N11 | C16 | C6 | 179.1° | 174.1° |
| C10 | N11 | C16 | O8 | 0.6° | 5.9° |
| N11 | C10 | H10 | H10A | 122.2° | 120.4° |
| C10 | N11 | C12 | H12 | 50.8° | 173.4° |
| C10 | N11 | C12 | H12A | 169.4° | 66.1° |
| N11 | C10 | C15 | H15 | 172.4° | 65.3° |
| N11 | C10 | C15 | H15A | 66.3° | 174.6° |
| C13 | C12 | N11 | H12 | 120.0° | 119.7° |
| C13 | C12 | N11 | H12A | 121.3° | 119.8° |
| C12 | C13 | C14 | H13 | 120.0° | 119.9° |
| C12 | C13 | C14 | H13A | 120.2° | 120.0° |
| C12 | C13 | C14 | C15 | 55.8° | 61.4° |
| C12 | C13 | C14 | N17 | 70.9° | 178.6° |
| C13 | C12 | N11 | C16 | 110.6° | 126.4° |
| C13 | C12 | H12 | H12A | 121.4° | 120.4° |
| C12 | C13 | H13 | H13A | 120.2° | 120.1° |
| C12 | C13 | C14 | H14 | 171.2° | 58.6° |
| N11 | C12 | C13 | C14 | 60.6° | 54.7° |
| C12 | N11 | C16 | C6 | 0.7° | 5.8° |
| C12 | N11 | C16 | O8 | 179.6° | 174.2° |
| C12 | N11 | C10 | H10 | 176.5° | 66.1° |
| C12 | N11 | C10 | H10A | 58.6° | 173.4° |
| N11 | C12 | H12 | H12A | 121.4° | 120.4° |
| N11 | C12 | C13 | H13 | 59.4° | 174.6° |
| N11 | C12 | C13 | H13A | 179.3° | 65.3° |
| C13 | C14 | C15 | N17 | 121.6° | 120.0° |
| C13 | C14 | C15 | H14 | 121.2° | 120.0° |
| C13 | C14 | N17 | H14 | 121.4° | 120.0° |
| C13 | C14 | N17 | C23 | 179.9° | 155.1° |
| C14 | C13 | C12 | H12 | 59.4° | 174.4° |
| C14 | C13 | C12 | H12A | 178.1° | 65.2° |
| C14 | C13 | H13 | H13A | 120.2° | 120.1° |
| C13 | C14 | C15 | H15 | 173.2° | 58.6° |
| C13 | C14 | C15 | H15A | 65.5° | 178.7° |
| C13 | C14 | N17 | HN17 | 59.9° | 25.0° |
| C15 | C14 | N17 | H14 | 115.0° | 119.9° |
| C15 | C14 | N17 | C23 | 56.6° | 84.9° |
| C14 | C15 | C10 | H10 | 172.4° | 65.2° |
| C14 | C15 | C10 | H10A | 69.6° | 174.4° |
| C15 | C14 | C13 | H13 | 64.2° | 178.7° |
| C15 | C14 | C13 | H13A | 175.9° | 58.6° |
| C14 | C15 | H15 | H15A | 118.7° | 120.1° |
| C15 | C14 | N17 | HN17 | 176.6° | 95.0° |
| C14 | N17 | C23 | C24 | 30.3° | 0.1° |
| C14 | N17 | C23 | HN17 | 120.0° | 179.9° |
| C14 | N17 | C23 | N22 | 149.7° | 180.0° |
| N17 | C14 | C13 | H13 | 169.1° | 58.7° |
| N17 | C14 | C13 | H13A | 49.3° | 61.4° |
| N17 | C14 | C15 | H15 | 51.6° | 61.4° |
| N17 | C14 | C15 | H15A | 172.9° | 58.7° |
| C6 | C16 | N11 | O8 | 179.8° | 180.0° |
| C16 | C6 | C5 | C4 | 179.9° | 180.0° |
| C16 | C6 | C1 | H1 | 0.0° | 0.3° |
| C16 | C6 | C5 | H5 | 0.0° | 0.0° |
| N11 | C16 | C6 | C5 | 61.7° | 138.5° |
| C16 | N11 | C10 | H10 | 3.6° | 113.8° |
| C16 | N11 | C10 | H10A | 121.6° | 6.7° |
| C16 | N11 | C12 | H12 | 129.4° | 6.7° |
| C16 | N11 | C12 | H12A | 10.8° | 113.7° |
| O8 | C16 | C6 | C5 | 118.1° | 41.6° |
| C20 | C19 | C24 | O18 | 179.9° | 179.8° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | N22 | 0.3° | 0.1° |
| C20 | C19 | C24 | C23 | 0.0° | 0.1° |
| C19 | C20 | C21 | H21 | 179.7° | 179.9° |
| C20 | C19 | C24 | H24 | 180.0° | 180.0° |
| C24 | C19 | C20 | C21 | 0.3° | 0.1° |
| C19 | C24 | C23 | H24 | 180.0° | 179.9° |
| C19 | C24 | C23 | N17 | 179.7° | 180.0° |
| C19 | C24 | C23 | N22 | 0.3° | 0.0° |
| C24 | C19 | C20 | H20 | 179.7° | 180.0° |
| O18 | C19 | C20 | C21 | 179.7° | 179.7° |
| O18 | C19 | C24 | C23 | 179.9° | 179.8° |
| C19 | O18 | C9 | H9 | 133.3° | 180.0° |
| C19 | O18 | C9 | H9A | 106.7° | 60.0° |
| C19 | O18 | C9 | H9B | 13.3° | 60.0° |
| O18 | C19 | C20 | H20 | 0.4° | 0.2° |
| O18 | C19 | C24 | H24 | 0.1° | 0.1° |
| C20 | C21 | N22 | H21 | 180.0° | 180.0° |
| C20 | C21 | N22 | C23 | 0.0° | 0.0° |
| C21 | N22 | C23 | C24 | 0.3° | 0.0° |
| C21 | N22 | C23 | N17 | 179.7° | 180.0° |
| N22 | C21 | C20 | H20 | 179.7° | 180.0° |
| C24 | C23 | N17 | N22 | 180.0° | 180.0° |
| C24 | C23 | N17 | HN17 | 89.7° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C23 | N17 | C14 | H14 | 58.5° | 35.1° |
| N17 | C23 | C24 | H24 | 0.2° | 0.1° |
| C23 | N22 | C21 | H21 | 180.0° | 180.0° |
| N22 | C23 | C24 | H24 | 179.7° | 179.9° |
| N22 | C23 | N17 | HN17 | 90.3° | 0.1° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H10 | C10 | C15 | H15 | 67.6° | 174.8° |
| H10 | C10 | C15 | H15A | 53.8° | 54.7° |
| H10A | C10 | C15 | H15 | 50.3° | 54.4° |
| H10A | C10 | C15 | H15A | 171.7° | 65.7° |
| H12 | C12 | C13 | H13 | 179.4° | 65.6° |
| H12 | C12 | C13 | H13A | 60.7° | 54.4° |
| H12A | C12 | C13 | H13 | 61.9° | 54.8° |
| H12A | C12 | C13 | H13A | 57.9° | 174.8° |
| H13 | C13 | C14 | H14 | 51.2° | 61.3° |
| H13A | C13 | C14 | H14 | 68.6° | 178.7° |
| H14 | C14 | C15 | H15 | 65.7° | 178.6° |
| H14 | C14 | C15 | H15A | 55.7° | 61.2° |
| H14 | C14 | N17 | HN17 | 61.5° | 145.0° |
| H20 | C20 | C21 | H21 | 0.3° | 0.0° |
| H5 | C5 | C4 | H4 | 0.1° | 0.0° |
