0CI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.36Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.36Å | 1.36Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C21 | sing | 1.42Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | O11 | sing | 1.35Å | 1.35Å | |
| C12 | N13 | doub | 1.32Å | 1.31Å | Aromatic |
| C14 | N13 | sing | 1.34Å | 1.34Å | Aromatic |
| C14 | C22 | sing | 1.48Å | 1.46Å | |
| O11 | C8 | sing | 1.43Å | 1.43Å | |
| N23 | C22 | doub | 1.30Å | 1.30Å | |
| N23 | N24 | sing | 1.40Å | 1.40Å | |
| C1 | C2 | sing | 1.53Å | 1.43Å | |
| C22 | N28 | sing | 1.38Å | 1.39Å | |
| O4 | C3 | doub | 1.21Å | 1.21Å | |
| C6 | N5 | sing | 1.47Å | 1.49Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C3 | N5 | sing | 1.35Å | 1.36Å | |
| C3 | C2 | sing | 1.51Å | 1.48Å | |
| N5 | C10 | sing | 1.47Å | 1.48Å | |
| C8 | C10 | sing | 1.55Å | 1.56Å | |
| C8 | C7 | sing | 1.55Å | 1.56Å | |
| N24 | C26 | sing | 1.35Å | 1.35Å | |
| N28 | C26 | sing | 1.35Å | 1.34Å | |
| C26 | O27 | doub | 1.22Å | 1.21Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| N24 | H18 | sing | 0.97Å | 1.00Å | |
| N28 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 121.2° | 121.0° |
| C18 | C19 | C20 | 121.4° | 121.1° |
| C19 | C18 | H16 | 119.4° | 119.6° |
| C18 | C19 | H17 | 119.3° | 119.5° |
| C18 | C17 | C16 | 118.8° | 119.5° |
| C18 | C17 | H9 | 120.6° | 120.3° |
| C17 | C18 | H16 | 119.4° | 119.5° |
| C19 | C20 | C21 | 119.0° | 119.6° |
| C19 | C20 | H10 | 120.5° | 120.2° |
| C20 | C19 | H17 | 119.3° | 119.4° |
| C17 | C16 | C21 | 119.6° | 119.5° |
| C17 | C16 | C15 | 122.3° | 122.1° |
| C16 | C17 | H9 | 120.6° | 120.2° |
| C20 | C21 | C16 | 120.0° | 119.4° |
| C20 | C21 | C12 | 121.1° | 121.8° |
| C21 | C20 | H10 | 120.5° | 120.2° |
| C21 | C16 | C15 | 118.1° | 118.4° |
| C16 | C21 | C12 | 118.9° | 118.8° |
| C16 | C15 | C14 | 117.8° | 118.6° |
| C16 | C15 | H8 | 121.1° | 120.7° |
| C21 | C12 | O11 | 118.7° | 120.0° |
| C21 | C12 | N13 | 121.0° | 120.0° |
| C15 | C14 | N13 | 122.8° | 121.5° |
| C15 | C14 | C22 | 121.0° | 119.2° |
| C14 | C15 | H8 | 121.1° | 120.7° |
| O11 | C12 | N13 | 120.3° | 120.0° |
| C12 | O11 | C8 | 122.0° | 117.0° |
| C12 | N13 | C14 | 121.4° | 122.6° |
| N13 | C14 | C22 | 116.1° | 119.2° |
| C14 | C22 | N23 | 124.3° | 125.7° |
| C14 | C22 | N28 | 125.2° | 125.7° |
| O11 | C8 | C10 | 108.9° | 111.0° |
| O11 | C8 | C7 | 109.1° | 111.0° |
| O11 | C8 | H5 | 113.0° | 111.0° |
| C22 | N23 | N24 | 106.3° | 108.0° |
| N23 | C22 | N28 | 110.4° | 108.5° |
| N23 | N24 | C26 | 108.3° | 107.5° |
| N23 | N24 | H18 | 125.9° | 126.3° |
| C1 | C2 | C3 | 119.1° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | H14 | 107.0° | 109.5° |
| C1 | C2 | H15 | 107.0° | 109.4° |
| C22 | N28 | C26 | 106.8° | 108.3° |
| C22 | N28 | H19 | 126.6° | 125.9° |
| O4 | C3 | N5 | 118.4° | 120.0° |
| O4 | C3 | C2 | 117.7° | 120.0° |
| N5 | C6 | C7 | 105.4° | 107.3° |
| C6 | N5 | C3 | 124.1° | 125.6° |
| C6 | N5 | C10 | 108.6° | 108.7° |
| N5 | C6 | H1 | 110.5° | 109.9° |
| N5 | C6 | H2 | 110.5° | 109.9° |
| C6 | C7 | C8 | 100.2° | 103.0° |
| C7 | C6 | H1 | 110.5° | 109.9° |
| C7 | C6 | H2 | 110.5° | 109.9° |
| C6 | C7 | H3 | 111.7° | 110.7° |
| C6 | C7 | H4 | 111.7° | 110.7° |
| N5 | C3 | C2 | 123.9° | 120.0° |
| C3 | N5 | C10 | 127.3° | 125.7° |
| C3 | C2 | H14 | 107.0° | 109.5° |
| C3 | C2 | H15 | 107.0° | 109.5° |
| N5 | C10 | C8 | 105.5° | 104.8° |
| N5 | C10 | H6 | 110.5° | 110.3° |
| N5 | C10 | H7 | 110.4° | 110.5° |
| C10 | C8 | C7 | 103.4° | 101.6° |
| C10 | C8 | H5 | 111.0° | 111.0° |
| C8 | C10 | H6 | 110.4° | 110.3° |
| C8 | C10 | H7 | 110.5° | 110.4° |
| C8 | C7 | H3 | 111.7° | 110.7° |
| C8 | C7 | H4 | 111.7° | 110.9° |
| C7 | C8 | H5 | 111.0° | 111.0° |
| N24 | C26 | N28 | 108.2° | 107.6° |
| N24 | C26 | O27 | 125.7° | 126.2° |
| C26 | N24 | H18 | 125.8° | 126.2° |
| N28 | C26 | O27 | 126.1° | 126.2° |
| C26 | N28 | H19 | 126.6° | 125.8° |
| H1 | C6 | H2 | 109.5° | 110.0° |
| H3 | C7 | H4 | 109.5° | 110.6° |
| H6 | C10 | H7 | 109.5° | 110.3° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.1° |
| C18 | C19 | C20 | C21 | 1.2° | 0.0° |
| C19 | C18 | C17 | H9 | 180.0° | 180.0° |
| C18 | C19 | C20 | H10 | 178.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.9° | 0.1° |
| C18 | C17 | C16 | H9 | 180.0° | 179.9° |
| C18 | C17 | C16 | C21 | 0.6° | 0.0° |
| C18 | C17 | C16 | C15 | 179.4° | 179.9° |
| C17 | C18 | C19 | H17 | 179.1° | 180.0° |
| C19 | C20 | C21 | H10 | 180.0° | 180.0° |
| C19 | C20 | C21 | C16 | 0.6° | 0.0° |
| C19 | C20 | C21 | C12 | 179.4° | 180.0° |
| C20 | C19 | C18 | H16 | 179.1° | 180.0° |
| C17 | C16 | C21 | C20 | 0.3° | 0.0° |
| C17 | C16 | C21 | C15 | 180.0° | 180.0° |
| C17 | C16 | C21 | C12 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 179.5° | 180.0° |
| C17 | C16 | C15 | H8 | 0.5° | 0.2° |
| C16 | C17 | C18 | H16 | 180.0° | 180.0° |
| C20 | C21 | C16 | C12 | 180.0° | 180.0° |
| C20 | C21 | C16 | C15 | 179.7° | 180.0° |
| C20 | C21 | C12 | O11 | 1.9° | 0.0° |
| C20 | C21 | C12 | N13 | 179.3° | 179.8° |
| C21 | C20 | C19 | H17 | 178.8° | 180.0° |
| C21 | C16 | C15 | C14 | 0.5° | 0.0° |
| C16 | C21 | C12 | O11 | 178.1° | 180.0° |
| C16 | C21 | C12 | N13 | 0.7° | 0.3° |
| C21 | C16 | C15 | H8 | 179.5° | 179.8° |
| C21 | C16 | C17 | H9 | 179.4° | 180.0° |
| C16 | C21 | C20 | H10 | 179.4° | 180.0° |
| C15 | C16 | C21 | C12 | 0.3° | 0.0° |
| C16 | C15 | C14 | H8 | 180.0° | 179.8° |
| C16 | C15 | C14 | N13 | 0.3° | 0.2° |
| C16 | C15 | C14 | C22 | 178.6° | 179.8° |
| C15 | C16 | C17 | H9 | 0.6° | 0.0° |
| C21 | C12 | O11 | N13 | 177.4° | 179.8° |
| C21 | C12 | N13 | C14 | 1.6° | 0.5° |
| C21 | C12 | O11 | C8 | 172.3° | 180.0° |
| C12 | C21 | C20 | H10 | 0.6° | 0.0° |
| C15 | C14 | N13 | C12 | 1.4° | 0.5° |
| C15 | C14 | N13 | C22 | 178.9° | 180.0° |
| C15 | C14 | C22 | N23 | 0.1° | 0.3° |
| C15 | C14 | C22 | N28 | 178.1° | 180.0° |
| O11 | C12 | N13 | C14 | 178.9° | 179.7° |
| C12 | O11 | C8 | C10 | 91.4° | 150.0° |
| C12 | O11 | C8 | C7 | 156.4° | 97.8° |
| C12 | O11 | C8 | H5 | 32.4° | 26.1° |
| C12 | N13 | C14 | C22 | 177.5° | 179.5° |
| N13 | C12 | O11 | C8 | 10.3° | 0.2° |
| N13 | C14 | C22 | N23 | 178.8° | 179.6° |
| N13 | C14 | C22 | N28 | 0.8° | 0.0° |
| N13 | C14 | C15 | H8 | 179.7° | 180.0° |
| C14 | C22 | N23 | N28 | 178.3° | 179.7° |
| C14 | C22 | N23 | N24 | 177.7° | 179.7° |
| C14 | C22 | N28 | C26 | 177.5° | 179.7° |
| C22 | C14 | C15 | H8 | 1.4° | 0.0° |
| C14 | C22 | N28 | H19 | 2.5° | 0.1° |
| O11 | C8 | C7 | C6 | 76.6° | 153.6° |
| O11 | C8 | C10 | N5 | 89.4° | 155.1° |
| O11 | C8 | C10 | C7 | 115.9° | 118.1° |
| O11 | C8 | C10 | H5 | 125.0° | 123.9° |
| O11 | C8 | C7 | H5 | 125.2° | 123.9° |
| O11 | C8 | C7 | H3 | 41.8° | 35.2° |
| O11 | C8 | C7 | H4 | 164.9° | 88.0° |
| O11 | C8 | C10 | H6 | 151.2° | 36.3° |
| O11 | C8 | C10 | H7 | 29.9° | 85.9° |
| C22 | N23 | N24 | C26 | 0.2° | 0.0° |
| N23 | C22 | N28 | C26 | 0.7° | 0.1° |
| C22 | N23 | N24 | H18 | 179.7° | 180.0° |
| N23 | C22 | N28 | H19 | 179.3° | 179.8° |
| N24 | N23 | C22 | N28 | 0.6° | 0.0° |
| N23 | N24 | C26 | H18 | 180.0° | 180.0° |
| N23 | N24 | C26 | N28 | 0.2° | 0.0° |
| N23 | N24 | C26 | O27 | 179.0° | 180.0° |
| C1 | C2 | C3 | O4 | 44.0° | 0.0° |
| C1 | C2 | C3 | N5 | 135.1° | 180.0° |
| C1 | C2 | C3 | H14 | 121.4° | 120.0° |
| C1 | C2 | C3 | H15 | 121.3° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | H14 | H15 | 115.6° | 120.0° |
| C22 | N28 | C26 | N24 | 0.5° | 0.0° |
| C22 | N28 | C26 | H19 | 180.0° | 179.8° |
| C22 | N28 | C26 | O27 | 178.7° | 180.0° |
| O4 | C3 | N5 | C6 | 0.8° | 179.9° |
| O4 | C3 | N5 | C2 | 179.0° | 179.9° |
| O4 | C3 | N5 | C10 | 179.5° | 0.0° |
| O4 | C3 | C2 | H14 | 77.4° | 120.0° |
| O4 | C3 | C2 | H15 | 165.3° | 120.0° |
| N5 | C6 | C7 | H1 | 119.4° | 119.4° |
| N5 | C6 | C7 | H2 | 119.4° | 119.4° |
| C6 | N5 | C3 | C10 | 178.6° | 180.0° |
| C6 | N5 | C3 | C2 | 179.9° | 0.0° |
| C6 | N5 | C10 | C8 | 2.4° | 24.1° |
| N5 | C6 | C7 | C8 | 38.4° | 22.2° |
| N5 | C6 | H1 | H2 | 121.9° | 121.1° |
| N5 | C6 | C7 | H3 | 156.9° | 96.2° |
| N5 | C6 | C7 | H4 | 80.1° | 140.8° |
| C6 | N5 | C10 | H6 | 116.9° | 94.7° |
| C6 | N5 | C10 | H7 | 121.8° | 143.0° |
| C7 | C6 | N5 | C3 | 155.8° | 178.9° |
| C7 | C6 | N5 | C10 | 23.1° | 1.0° |
| C6 | C7 | C8 | C10 | 39.2° | 35.5° |
| C6 | C7 | C8 | H3 | 118.5° | 118.3° |
| C6 | C7 | C8 | H4 | 118.5° | 118.4° |
| C7 | C6 | H1 | H2 | 121.9° | 121.1° |
| C6 | C7 | H3 | H4 | 124.3° | 123.1° |
| C6 | C7 | C8 | H5 | 158.2° | 82.5° |
| C3 | N5 | C10 | C8 | 178.8° | 155.9° |
| C3 | N5 | C6 | H1 | 84.9° | 59.5° |
| C3 | N5 | C6 | H2 | 36.4° | 61.7° |
| C3 | N5 | C10 | H6 | 61.8° | 85.3° |
| C3 | N5 | C10 | H7 | 59.4° | 36.9° |
| N5 | C3 | C2 | H14 | 103.6° | 60.1° |
| N5 | C3 | C2 | H15 | 13.7° | 60.0° |
| C2 | C3 | N5 | C10 | 1.5° | 179.9° |
| C3 | C2 | C1 | H11 | 180.0° | 59.9° |
| C3 | C2 | C1 | H12 | 60.0° | 60.0° |
| C3 | C2 | C1 | H13 | 60.0° | 180.0° |
| C3 | C2 | H14 | H15 | 115.7° | 120.1° |
| N5 | C10 | C8 | H6 | 119.4° | 118.8° |
| N5 | C10 | C8 | H7 | 119.4° | 119.0° |
| N5 | C10 | C8 | C7 | 26.5° | 37.0° |
| C10 | N5 | C6 | H1 | 96.3° | 120.5° |
| C10 | N5 | C6 | H2 | 142.4° | 118.4° |
| N5 | C10 | C8 | H5 | 145.6° | 81.1° |
| N5 | C10 | H6 | H7 | 121.8° | 122.4° |
| C10 | C8 | C7 | H5 | 119.0° | 118.0° |
| C10 | C8 | C7 | H3 | 157.6° | 82.8° |
| C10 | C8 | C7 | H4 | 79.3° | 153.9° |
| C8 | C10 | H6 | H7 | 121.9° | 122.2° |
| C8 | C7 | C6 | H1 | 81.0° | 97.2° |
| C8 | C7 | C6 | H2 | 157.8° | 141.6° |
| C8 | C7 | H3 | H4 | 124.3° | 123.4° |
| C7 | C8 | C10 | H6 | 92.9° | 81.8° |
| C7 | C8 | C10 | H7 | 145.9° | 156.0° |
| N24 | C26 | N28 | O27 | 179.2° | 180.0° |
| N24 | C26 | N28 | H19 | 179.5° | 179.8° |
| N28 | C26 | N24 | H18 | 179.8° | 180.0° |
| O27 | C26 | N24 | H18 | 1.0° | 0.0° |
| O27 | C26 | N28 | H19 | 1.4° | 0.2° |
| H1 | C6 | C7 | H3 | 37.5° | 144.4° |
| H1 | C6 | C7 | H4 | 160.6° | 21.4° |
| H2 | C6 | C7 | H3 | 83.7° | 23.2° |
| H2 | C6 | C7 | H4 | 39.3° | 99.8° |
| H3 | C7 | C8 | H5 | 83.4° | 159.1° |
| H4 | C7 | C8 | H5 | 39.7° | 35.9° |
| H5 | C8 | C10 | H6 | 26.2° | 160.1° |
| H5 | C8 | C10 | H7 | 95.1° | 37.9° |
| H9 | C17 | C18 | H16 | 0.0° | 0.0° |
| H10 | C20 | C19 | H17 | 1.2° | 0.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.1° |
| H11 | C1 | C2 | H14 | 58.7° | 60.0° |
| H11 | C1 | C2 | H15 | 58.6° | 180.0° |
| H12 | C1 | C2 | H14 | 61.4° | 180.0° |
| H12 | C1 | C2 | H15 | 178.7° | 60.0° |
| H13 | C1 | C2 | H14 | 178.7° | 60.0° |
| H13 | C1 | C2 | H15 | 61.4° | 60.0° |
| H16 | C18 | C19 | H17 | 0.9° | 0.0° |
