0MM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N21 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C12 | sing | 1.48Å | 1.44Å | |
| C7 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C12 | sing | 1.48Å | 1.41Å | Aromatic |
| C8 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | C15 | sing | 1.47Å | 1.47Å | |
| C9 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N23 | sing | 1.40Å | 1.40Å | |
| C10 | N25 | sing | 1.48Å | 1.41Å | |
| C11 | CL30 | sing | 1.74Å | 1.71Å | |
| C12 | N22 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | C20 | sing | 1.51Å | 1.47Å | |
| C13 | O29 | sing | 1.34Å | 1.36Å | Aromatic |
| C14 | N21 | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | CL31 | sing | 1.74Å | 1.73Å | |
| C15 | N24 | sing | 1.35Å | 1.39Å | |
| C15 | O27 | doub | 1.22Å | 1.23Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | N23 | sing | 1.47Å | 1.48Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | N23 | sing | 1.47Å | 1.46Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | N24 | sing | 1.47Å | 1.46Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | N24 | sing | 1.47Å | 1.46Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | 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 | |
| N22 | O29 | sing | 1.21Å | 1.39Å | Aromatic |
| N25 | O26 | doub | 1.22Å | 1.26Å | |
| N25 | O28 | sing | 1.22Å | 1.26Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.9° | 119.3° |
| C2 | C1 | H1 | 121.1° | 120.4° |
| C1 | C2 | C7 | 120.2° | 118.4° |
| C1 | C2 | H2 | 119.9° | 120.8° |
| C6 | C1 | H1 | 121.0° | 120.3° |
| C1 | C6 | N21 | 123.8° | 121.1° |
| C1 | C6 | H6 | 118.1° | 119.5° |
| C7 | C2 | H2 | 119.9° | 120.9° |
| C2 | C7 | C12 | 119.3° | 120.6° |
| C2 | C7 | C14 | 117.5° | 118.9° |
| C4 | C3 | C9 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C10 | 119.8° | 120.1° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C9 | C3 | H3 | 120.0° | 120.0° |
| C3 | C9 | C11 | 119.1° | 119.8° |
| C3 | C9 | N23 | 119.2° | 120.1° |
| C10 | C4 | H4 | 120.1° | 119.9° |
| C4 | C10 | C5 | 120.4° | 120.1° |
| C4 | C10 | N25 | 122.0° | 120.0° |
| C10 | C5 | C11 | 119.6° | 120.0° |
| C10 | C5 | H5 | 120.2° | 120.0° |
| C5 | C10 | N25 | 117.6° | 119.9° |
| C11 | C5 | H5 | 120.2° | 120.0° |
| C5 | C11 | C9 | 121.1° | 119.9° |
| C5 | C11 | CL30 | 116.5° | 120.0° |
| N21 | C6 | H6 | 118.1° | 119.4° |
| C6 | N21 | C14 | 116.7° | 121.8° |
| C12 | C7 | C14 | 123.2° | 120.5° |
| C7 | C12 | C8 | 128.5° | 127.4° |
| C7 | C12 | N22 | 119.7° | 127.5° |
| C7 | C14 | N21 | 123.9° | 120.5° |
| C7 | C14 | CL31 | 122.4° | 119.7° |
| C12 | C8 | C13 | 103.8° | 102.8° |
| C12 | C8 | C15 | 131.3° | 128.6° |
| C8 | C12 | N22 | 111.8° | 105.1° |
| C13 | C8 | C15 | 124.9° | 128.6° |
| C8 | C13 | C20 | 134.4° | 126.7° |
| C8 | C13 | O29 | 109.9° | 106.6° |
| C8 | C15 | N24 | 121.2° | 120.0° |
| C8 | C15 | O27 | 115.5° | 120.0° |
| C11 | C9 | N23 | 121.7° | 120.1° |
| C9 | C11 | CL30 | 122.4° | 120.1° |
| C9 | N23 | C16 | 118.2° | 111.0° |
| C9 | N23 | C17 | 118.2° | 111.0° |
| C10 | N25 | O26 | 119.7° | 120.0° |
| C10 | N25 | O28 | 117.4° | 120.0° |
| C12 | N22 | O29 | 105.7° | 112.1° |
| C20 | C13 | O29 | 115.7° | 126.7° |
| C13 | C20 | H20 | 109.5° | 109.5° |
| C13 | C20 | H20A | 109.5° | 109.4° |
| C13 | C20 | H20B | 109.5° | 109.4° |
| C13 | O29 | N22 | 108.8° | 113.4° |
| N21 | C14 | CL31 | 113.7° | 119.7° |
| N24 | C15 | O27 | 123.3° | 120.0° |
| C15 | N24 | C18 | 122.1° | 120.8° |
| C15 | N24 | C19 | 123.3° | 120.9° |
| C18 | C16 | N23 | 114.5° | 109.4° |
| C18 | C16 | H16 | 107.8° | 109.5° |
| C18 | C16 | H16A | 107.8° | 109.5° |
| C16 | C18 | N24 | 114.2° | 108.5° |
| C16 | C18 | H18 | 107.9° | 109.6° |
| C16 | C18 | H18A | 107.9° | 109.6° |
| N23 | C16 | H16 | 107.8° | 109.5° |
| N23 | C16 | H16A | 107.8° | 109.5° |
| C16 | N23 | C17 | 115.7° | 111.2° |
| H16 | C16 | H16A | 111.0° | 109.5° |
| C19 | C17 | N23 | 108.0° | 109.3° |
| C19 | C17 | H17 | 110.0° | 109.5° |
| C19 | C17 | H17A | 110.0° | 109.5° |
| C17 | C19 | N24 | 109.7° | 108.5° |
| C17 | C19 | H19 | 109.4° | 109.7° |
| C17 | C19 | H19A | 109.4° | 109.6° |
| N23 | C17 | H17 | 110.0° | 109.5° |
| N23 | C17 | H17A | 110.0° | 109.5° |
| H17 | C17 | H17A | 109.0° | 109.5° |
| N24 | C18 | H18 | 107.9° | 109.7° |
| N24 | C18 | H18A | 107.9° | 109.6° |
| C18 | N24 | C19 | 114.6° | 118.2° |
| H18 | C18 | H18A | 111.0° | 109.8° |
| N24 | C19 | H19 | 109.4° | 109.6° |
| N24 | C19 | H19A | 109.4° | 109.6° |
| H19 | C19 | H19A | 109.5° | 109.8° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.4° | 109.5° |
| O26 | N25 | O28 | 122.8° | 120.0° |
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 | C7 | H2 | 180.0° | 179.9° |
| C2 | C1 | C6 | N21 | 0.2° | 0.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C1 | C2 | C7 | C12 | 180.0° | 180.0° |
| C1 | C2 | C7 | C14 | 0.1° | 0.1° |
| C6 | C1 | C2 | C7 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | N21 | H6 | 180.0° | 180.0° |
| C1 | C6 | N21 | C14 | 0.0° | 0.0° |
| H1 | C1 | C2 | C7 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C6 | N21 | 179.8° | 179.7° |
| H1 | C1 | C6 | H6 | 0.2° | 0.3° |
| C2 | C7 | C12 | C14 | 179.9° | 179.9° |
| C2 | C7 | C12 | C8 | 125.4° | 46.9° |
| C2 | C7 | C12 | N22 | 54.1° | 133.0° |
| C2 | C7 | C14 | N21 | 0.3° | 0.1° |
| C2 | C7 | C14 | CL31 | 179.9° | 180.0° |
| H2 | C2 | C7 | C12 | 0.0° | 0.1° |
| H2 | C2 | C7 | C14 | 179.9° | 180.0° |
| C4 | C3 | C9 | H3 | 180.0° | 179.7° |
| C3 | C4 | C10 | H4 | 180.0° | 180.0° |
| C3 | C4 | C10 | C5 | 0.1° | 0.0° |
| C4 | C3 | C9 | C11 | 0.1° | 0.0° |
| C4 | C3 | C9 | N23 | 179.7° | 180.0° |
| C3 | C4 | C10 | N25 | 180.0° | 180.0° |
| C9 | C3 | C4 | C10 | 0.1° | 0.0° |
| C9 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C9 | C11 | C5 | 0.3° | 0.0° |
| C3 | C9 | C11 | N23 | 179.6° | 179.9° |
| C3 | C9 | C11 | CL30 | 179.8° | 180.0° |
| C3 | C9 | N23 | C16 | 119.0° | 59.9° |
| C3 | C9 | N23 | C17 | 28.9° | 64.3° |
| H3 | C3 | C4 | C10 | 179.9° | 179.7° |
| H3 | C3 | C4 | H4 | 0.1° | 0.2° |
| H3 | C3 | C9 | C11 | 179.9° | 179.7° |
| H3 | C3 | C9 | N23 | 0.3° | 0.3° |
| C4 | C10 | C5 | N25 | 179.9° | 180.0° |
| C4 | C10 | C5 | C11 | 0.1° | 0.0° |
| C4 | C10 | C5 | H5 | 179.9° | 180.0° |
| C4 | C10 | N25 | O26 | 0.1° | 0.0° |
| C4 | C10 | N25 | O28 | 179.9° | 180.0° |
| H4 | C4 | C10 | C5 | 179.9° | 180.0° |
| H4 | C4 | C10 | N25 | 0.0° | 0.1° |
| C10 | C5 | C11 | H5 | 180.0° | 180.0° |
| C10 | C5 | C11 | C9 | 0.2° | 0.0° |
| C10 | C5 | C11 | CL30 | 179.8° | 180.0° |
| C5 | C10 | N25 | O26 | 180.0° | 180.0° |
| C5 | C10 | N25 | O28 | 0.0° | 0.0° |
| C5 | C11 | C9 | CL30 | 180.0° | 180.0° |
| C5 | C11 | C9 | N23 | 179.9° | 180.0° |
| C11 | C5 | C10 | N25 | 179.8° | 180.0° |
| H5 | C5 | C11 | C9 | 179.8° | 180.0° |
| H5 | C5 | C10 | N25 | 0.1° | 0.0° |
| H5 | C5 | C11 | CL30 | 0.2° | 0.0° |
| C6 | N21 | C14 | C7 | 0.2° | 0.1° |
| C6 | N21 | C14 | CL31 | 179.9° | 180.0° |
| H6 | C6 | N21 | C14 | 180.0° | 179.9° |
| C7 | C12 | C8 | N22 | 179.6° | 179.9° |
| C7 | C12 | C8 | C13 | 180.0° | 180.0° |
| C7 | C12 | C8 | C15 | 0.8° | 0.4° |
| C12 | C7 | C14 | N21 | 179.8° | 179.9° |
| C12 | C7 | C14 | CL31 | 0.0° | 0.0° |
| C7 | C12 | N22 | O29 | 179.8° | 179.9° |
| C14 | C7 | C12 | C8 | 54.7° | 133.0° |
| C14 | C7 | C12 | N22 | 125.8° | 47.0° |
| C7 | C14 | N21 | CL31 | 179.9° | 179.9° |
| C12 | C8 | C13 | C15 | 179.3° | 179.6° |
| C12 | C8 | C13 | C20 | 179.9° | 179.9° |
| C12 | C8 | C13 | O29 | 0.4° | 0.1° |
| C12 | C8 | C15 | N24 | 51.7° | 84.9° |
| C12 | C8 | C15 | O27 | 128.5° | 95.1° |
| C8 | C12 | N22 | O29 | 0.2° | 0.0° |
| C13 | C8 | C12 | N22 | 0.4° | 0.0° |
| C8 | C13 | C20 | O29 | 179.7° | 179.8° |
| C13 | C8 | C15 | N24 | 129.2° | 94.6° |
| C13 | C8 | C15 | O27 | 50.6° | 85.4° |
| C8 | C13 | C20 | H20 | 179.7° | 89.9° |
| C8 | C13 | C20 | H20A | 59.7° | 150.0° |
| C8 | C13 | C20 | H20B | 60.3° | 30.1° |
| C8 | C13 | O29 | N22 | 0.3° | 0.1° |
| C15 | C8 | C12 | N22 | 179.6° | 179.7° |
| C15 | C8 | C13 | C20 | 0.6° | 0.4° |
| C15 | C8 | C13 | O29 | 179.7° | 179.7° |
| C8 | C15 | N24 | O27 | 179.8° | 180.0° |
| C8 | C15 | N24 | C18 | 0.5° | 180.0° |
| C8 | C15 | N24 | C19 | 179.5° | 0.0° |
| C11 | C9 | N23 | C16 | 61.4° | 120.0° |
| C11 | C9 | N23 | C17 | 150.7° | 115.7° |
| N23 | C9 | C11 | CL30 | 0.1° | 0.0° |
| C9 | N23 | C16 | C18 | 170.1° | 172.8° |
| C9 | N23 | C16 | C17 | 148.7° | 124.1° |
| C9 | N23 | C16 | H16 | 50.1° | 52.8° |
| C9 | N23 | C16 | H16A | 69.9° | 67.2° |
| C9 | N23 | C17 | C19 | 155.8° | 172.7° |
| C9 | N23 | C17 | H17 | 84.2° | 67.3° |
| C9 | N23 | C17 | H17A | 35.9° | 52.8° |
| C10 | N25 | O26 | O28 | 180.0° | 180.0° |
| C12 | N22 | O29 | C13 | 0.0° | 0.1° |
| C13 | C20 | H20 | H20A | 120.0° | 120.0° |
| C13 | C20 | H20 | H20B | 120.0° | 120.0° |
| C13 | C20 | H20A | H20B | 120.0° | 119.9° |
| C20 | C13 | O29 | N22 | 180.0° | 180.0° |
| O29 | C13 | C20 | H20 | 0.0° | 89.9° |
| O29 | C13 | C20 | H20A | 120.0° | 30.1° |
| O29 | C13 | C20 | H20B | 120.0° | 150.1° |
| C15 | N24 | C18 | C16 | 138.4° | 128.8° |
| C15 | N24 | C19 | C17 | 122.9° | 128.8° |
| C15 | N24 | C18 | C19 | 179.1° | 180.0° |
| C15 | N24 | C18 | H18 | 18.4° | 9.1° |
| C15 | N24 | C18 | H18A | 101.6° | 111.5° |
| C15 | N24 | C19 | H19 | 117.1° | 111.5° |
| C15 | N24 | C19 | H19A | 2.9° | 9.1° |
| O27 | C15 | N24 | C18 | 179.3° | 0.0° |
| O27 | C15 | N24 | C19 | 0.3° | 180.0° |
| C18 | C16 | N23 | H16 | 120.0° | 119.9° |
| C18 | C16 | N23 | H16A | 120.0° | 120.0° |
| C18 | C16 | H16 | H16A | 117.9° | 120.0° |
| C18 | C16 | N23 | C17 | 41.2° | 63.1° |
| C16 | C18 | N24 | H18 | 120.0° | 119.7° |
| C16 | C18 | N24 | H18A | 120.0° | 119.7° |
| C16 | C18 | H18 | H18A | 118.1° | 120.5° |
| C16 | C18 | N24 | C19 | 42.5° | 51.2° |
| N23 | C16 | H16 | H16A | 117.9° | 120.1° |
| C16 | N23 | C17 | C19 | 55.5° | 63.2° |
| C16 | N23 | C17 | H17 | 64.5° | 56.8° |
| C16 | N23 | C17 | H17A | 175.5° | 176.9° |
| N23 | C16 | C18 | N24 | 32.7° | 53.8° |
| N23 | C16 | C18 | H18 | 152.7° | 173.6° |
| N23 | C16 | C18 | H18A | 87.3° | 65.9° |
| H16 | C16 | N23 | C17 | 161.2° | 176.9° |
| H16 | C16 | C18 | N24 | 152.8° | 173.8° |
| H16 | C16 | C18 | H18 | 87.3° | 66.5° |
| H16 | C16 | C18 | H18A | 32.8° | 54.1° |
| H16A | C16 | N23 | C17 | 78.8° | 56.9° |
| H16A | C16 | C18 | N24 | 87.3° | 66.2° |
| H16A | C16 | C18 | H18 | 32.7° | 53.6° |
| H16A | C16 | C18 | H18A | 152.7° | 174.1° |
| C19 | C17 | N23 | H17 | 120.0° | 120.0° |
| C19 | C17 | N23 | H17A | 120.0° | 119.9° |
| C19 | C17 | H17 | H17A | 120.6° | 120.0° |
| C17 | C19 | N24 | C18 | 58.0° | 51.2° |
| C17 | C19 | N24 | H19 | 120.0° | 119.8° |
| C17 | C19 | N24 | H19A | 120.0° | 119.7° |
| C17 | C19 | H19 | H19A | 119.9° | 120.5° |
| N23 | C17 | H17 | H17A | 120.6° | 120.1° |
| N23 | C17 | C19 | N24 | 62.7° | 53.9° |
| N23 | C17 | C19 | H19 | 57.4° | 65.8° |
| N23 | C17 | C19 | H19A | 177.3° | 173.5° |
| H17 | C17 | C19 | N24 | 57.3° | 66.1° |
| H17 | C17 | C19 | H19 | 177.4° | 174.2° |
| H17 | C17 | C19 | H19A | 62.7° | 53.5° |
| H17A | C17 | C19 | N24 | 177.4° | 173.8° |
| H17A | C17 | C19 | H19 | 62.6° | 54.1° |
| H17A | C17 | C19 | H19A | 57.3° | 66.5° |
| N24 | C18 | H18 | H18A | 118.0° | 120.5° |
| C18 | N24 | C19 | H19 | 62.0° | 68.6° |
| C18 | N24 | C19 | H19A | 178.1° | 170.9° |
| H18 | C18 | N24 | C19 | 162.5° | 170.9° |
| H18A | C18 | N24 | C19 | 77.5° | 68.5° |
| N24 | C19 | H19 | H19A | 119.9° | 120.4° |
| H20 | C20 | H20A | H20B | 119.9° | 120.1° |
