883
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | N19 | doub | 1.32Å | 1.34Å | Aromatic |
| N15 | C14 | doub | 1.33Å | 1.34Å | Aromatic |
| N19 | C14 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.48Å | |
| O5 | C4 | doub | 1.22Å | 1.22Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | N3 | sing | 1.46Å | 1.46Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.35Å | |
| C4 | N6 | sing | 1.35Å | 1.35Å | |
| N21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| N21 | C7 | sing | 1.37Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | N6 | sing | 1.38Å | 1.39Å | |
| C7 | N8 | doub | 1.31Å | 1.30Å | Aromatic |
| C11 | C23 | sing | 1.48Å | 1.49Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N8 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | N25 | sing | 1.32Å | 1.33Å | Aromatic |
| C23 | C29 | sing | 1.40Å | 1.41Å | Aromatic |
| N25 | C26 | doub | 1.32Å | 1.32Å | Aromatic |
| C29 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| C27 | F28 | sing | 1.35Å | 1.35Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| N6 | H7 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| N21 | H14 | sing | 0.97Å | 1.00Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 117.8° | 118.6° |
| C17 | C16 | N15 | 119.7° | 119.2° |
| C17 | C16 | H11 | 120.2° | 120.4° |
| C16 | C17 | H12 | 121.1° | 120.8° |
| C17 | C18 | N19 | 119.6° | 119.2° |
| C18 | C17 | H12 | 121.1° | 120.6° |
| C17 | C18 | H13 | 120.2° | 120.4° |
| C16 | N15 | C14 | 120.9° | 120.7° |
| N15 | C16 | H11 | 120.1° | 120.4° |
| C18 | N19 | C14 | 120.9° | 120.7° |
| N19 | C18 | H13 | 120.2° | 120.4° |
| N15 | C14 | N19 | 121.2° | 121.6° |
| N15 | C14 | C13 | 119.7° | 119.2° |
| N19 | C14 | C13 | 119.1° | 119.2° |
| C14 | C13 | C12 | 120.2° | 120.1° |
| C14 | C13 | C20 | 120.6° | 120.1° |
| O5 | C4 | N3 | 121.8° | 120.0° |
| O5 | C4 | N6 | 122.0° | 120.0° |
| C1 | C2 | N3 | 105.7° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 110.4° | 109.4° |
| C1 | C2 | H5 | 110.4° | 109.4° |
| C2 | N3 | C4 | 124.8° | 120.0° |
| N3 | C2 | H4 | 110.4° | 109.5° |
| N3 | C2 | H5 | 110.4° | 109.5° |
| C2 | N3 | H6 | 117.6° | 120.0° |
| C12 | C13 | C20 | 119.1° | 119.8° |
| C13 | C12 | C11 | 121.3° | 120.2° |
| C13 | C12 | H10 | 119.4° | 119.9° |
| C13 | C20 | N21 | 134.1° | 133.8° |
| C13 | C20 | C9 | 120.0° | 120.0° |
| N3 | C4 | N6 | 116.2° | 120.0° |
| C4 | N3 | H6 | 117.6° | 120.0° |
| C4 | N6 | C7 | 124.8° | 120.0° |
| C4 | N6 | H7 | 117.6° | 120.0° |
| C20 | N21 | C7 | 108.2° | 107.3° |
| N21 | C20 | C9 | 105.9° | 106.2° |
| C20 | N21 | H14 | 125.9° | 126.4° |
| N21 | C7 | N6 | 127.1° | 125.1° |
| N21 | C7 | N8 | 109.0° | 109.9° |
| C7 | N21 | H14 | 125.9° | 126.3° |
| C12 | C11 | C23 | 120.3° | 119.8° |
| C12 | C11 | C10 | 119.4° | 120.4° |
| C11 | C12 | H10 | 119.3° | 119.9° |
| C20 | C9 | N8 | 106.2° | 107.1° |
| C20 | C9 | C10 | 120.1° | 119.7° |
| N6 | C7 | N8 | 123.9° | 125.0° |
| C7 | N6 | H7 | 117.6° | 120.0° |
| C7 | N8 | C9 | 110.6° | 109.5° |
| C23 | C11 | C10 | 120.3° | 119.8° |
| C11 | C23 | C24 | 120.2° | 120.6° |
| C11 | C23 | C29 | 122.2° | 120.5° |
| C11 | C10 | C9 | 120.2° | 120.0° |
| C11 | C10 | H9 | 119.9° | 120.0° |
| N8 | C9 | C10 | 133.7° | 133.2° |
| C9 | C10 | H9 | 119.9° | 120.0° |
| C23 | C24 | N25 | 121.2° | 120.7° |
| C24 | C23 | C29 | 117.6° | 118.9° |
| C23 | C24 | H15 | 119.4° | 119.7° |
| C24 | N25 | C26 | 122.5° | 121.9° |
| N25 | C24 | H15 | 119.4° | 119.7° |
| C23 | C29 | C27 | 118.6° | 118.3° |
| C23 | C29 | H17 | 120.7° | 120.9° |
| N25 | C26 | C27 | 119.9° | 121.0° |
| N25 | C26 | H16 | 120.0° | 119.5° |
| C29 | C27 | C26 | 120.2° | 119.2° |
| C29 | C27 | F28 | 121.0° | 120.4° |
| C27 | C29 | H17 | 120.7° | 120.9° |
| C26 | C27 | F28 | 118.7° | 120.4° |
| C27 | C26 | H16 | 120.0° | 119.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H12 | 180.0° | 180.0° |
| C17 | C16 | N15 | H11 | 180.0° | 179.9° |
| C16 | C17 | C18 | N19 | 0.7° | 0.3° |
| C17 | C16 | N15 | C14 | 1.0° | 0.1° |
| C16 | C17 | C18 | H13 | 179.3° | 179.9° |
| C18 | C17 | C16 | N15 | 0.8° | 0.0° |
| C17 | C18 | N19 | H13 | 180.0° | 179.8° |
| C17 | C18 | N19 | C14 | 0.8° | 0.5° |
| C18 | C17 | C16 | H11 | 179.2° | 180.0° |
| C16 | N15 | C14 | N19 | 1.0° | 0.3° |
| C16 | N15 | C14 | C13 | 179.8° | 180.0° |
| N15 | C16 | C17 | H12 | 179.1° | 180.0° |
| C18 | N19 | C14 | N15 | 0.9° | 0.6° |
| C18 | N19 | C14 | C13 | 179.9° | 179.7° |
| N19 | C18 | C17 | H12 | 179.3° | 179.8° |
| N15 | C14 | N19 | C13 | 179.2° | 179.7° |
| N15 | C14 | C13 | C12 | 173.8° | 0.0° |
| N15 | C14 | C13 | C20 | 8.3° | 179.9° |
| C14 | N15 | C16 | H11 | 179.0° | 180.0° |
| N19 | C14 | C13 | C12 | 7.0° | 179.7° |
| N19 | C14 | C13 | C20 | 170.8° | 0.2° |
| C14 | N19 | C18 | H13 | 179.2° | 179.7° |
| C14 | C13 | C12 | C20 | 177.9° | 179.9° |
| C14 | C13 | C20 | N21 | 2.4° | 0.2° |
| C14 | C13 | C12 | C11 | 178.3° | 180.0° |
| C14 | C13 | C20 | C9 | 177.4° | 180.0° |
| C14 | C13 | C12 | H10 | 1.7° | 0.1° |
| O5 | C4 | N3 | C2 | 2.8° | 0.0° |
| O5 | C4 | N3 | N6 | 179.4° | 180.0° |
| O5 | C4 | N6 | C7 | 4.8° | 0.0° |
| O5 | C4 | N3 | H6 | 177.3° | 179.9° |
| O5 | C4 | N6 | H7 | 175.2° | 179.9° |
| C1 | C2 | N3 | H4 | 119.4° | 120.0° |
| C1 | C2 | N3 | H5 | 119.4° | 119.9° |
| C1 | C2 | N3 | C4 | 143.4° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 121.8° | 120.0° |
| C1 | C2 | N3 | H6 | 36.6° | 0.1° |
| C2 | N3 | C4 | H6 | 180.0° | 179.9° |
| C2 | N3 | C4 | N6 | 177.9° | 180.0° |
| N3 | C2 | C1 | H1 | 180.0° | 60.0° |
| N3 | C2 | C1 | H2 | 60.0° | 60.0° |
| N3 | C2 | C1 | H3 | 60.0° | 179.9° |
| N3 | C2 | H4 | H5 | 121.7° | 120.0° |
| C12 | C13 | C20 | N21 | 179.7° | 179.7° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C12 | C13 | C20 | C9 | 0.5° | 0.1° |
| C13 | C12 | C11 | C23 | 179.1° | 180.0° |
| C13 | C12 | C11 | C10 | 1.1° | 0.0° |
| C13 | C20 | N21 | C9 | 179.8° | 179.8° |
| C13 | C20 | N21 | C7 | 178.5° | 179.9° |
| C20 | C13 | C12 | C11 | 0.4° | 0.1° |
| C13 | C20 | C9 | N8 | 180.0° | 180.0° |
| C13 | C20 | C9 | C10 | 0.8° | 0.0° |
| C20 | C13 | C12 | H10 | 179.6° | 180.0° |
| C13 | C20 | N21 | H14 | 1.5° | 0.0° |
| N3 | C4 | N6 | C7 | 175.8° | 180.0° |
| C4 | N3 | C2 | H4 | 97.2° | 60.0° |
| C4 | N3 | C2 | H5 | 24.0° | 60.1° |
| N3 | C4 | N6 | H7 | 4.2° | 0.0° |
| C4 | N6 | C7 | N21 | 28.6° | 0.3° |
| C4 | N6 | C7 | H7 | 180.0° | 180.0° |
| C4 | N6 | C7 | N8 | 149.3° | 180.0° |
| N6 | C4 | N3 | H6 | 2.1° | 0.0° |
| C20 | N21 | C7 | H14 | 180.0° | 179.9° |
| C20 | N21 | C7 | N6 | 179.4° | 179.9° |
| C20 | N21 | C7 | N8 | 2.4° | 0.4° |
| N21 | C20 | C9 | N8 | 0.2° | 0.2° |
| N21 | C20 | C9 | C10 | 179.4° | 179.8° |
| C7 | N21 | C20 | C9 | 1.3° | 0.3° |
| N21 | C7 | N6 | N8 | 177.9° | 179.7° |
| N21 | C7 | N8 | C9 | 2.6° | 0.3° |
| N21 | C7 | N6 | H7 | 151.4° | 179.7° |
| C12 | C11 | C23 | C10 | 179.9° | 180.0° |
| C12 | C11 | C10 | C9 | 0.8° | 0.0° |
| C12 | C11 | C23 | C24 | 131.5° | 0.2° |
| C12 | C11 | C23 | C29 | 48.4° | 180.0° |
| C12 | C11 | C10 | H9 | 179.2° | 180.0° |
| C20 | C9 | N8 | C7 | 1.7° | 0.0° |
| C20 | C9 | C10 | C11 | 0.1° | 0.0° |
| C20 | C9 | N8 | C10 | 179.1° | 180.0° |
| C20 | C9 | C10 | H9 | 179.9° | 180.0° |
| C9 | C20 | N21 | H14 | 178.7° | 179.8° |
| N6 | C7 | N8 | C9 | 179.2° | 180.0° |
| N6 | C7 | N21 | H14 | 0.6° | 0.0° |
| C7 | N8 | C9 | C10 | 179.3° | 180.0° |
| N8 | C7 | N6 | H7 | 30.7° | 0.0° |
| N8 | C7 | N21 | H14 | 177.6° | 179.7° |
| C23 | C11 | C10 | C9 | 179.4° | 180.0° |
| C11 | C23 | C24 | C29 | 179.9° | 179.8° |
| C11 | C23 | C24 | N25 | 178.4° | 180.0° |
| C11 | C23 | C29 | C27 | 179.9° | 179.8° |
| C23 | C11 | C10 | H9 | 0.6° | 0.0° |
| C23 | C11 | C12 | H10 | 0.9° | 0.0° |
| C11 | C23 | C24 | H15 | 1.6° | 0.0° |
| C11 | C23 | C29 | H17 | 0.1° | 0.1° |
| C11 | C10 | C9 | N8 | 179.1° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C23 | C24 | 48.6° | 179.8° |
| C10 | C11 | C23 | C29 | 131.5° | 0.0° |
| C10 | C11 | C12 | H10 | 178.9° | 180.0° |
| N8 | C9 | C10 | H9 | 0.9° | 0.1° |
| C23 | C24 | N25 | H15 | 180.0° | 180.0° |
| C23 | C24 | N25 | C26 | 1.6° | 0.0° |
| C24 | C23 | C29 | C27 | 0.0° | 0.4° |
| C24 | C23 | C29 | H17 | 179.9° | 179.8° |
| N25 | C24 | C23 | C29 | 1.7° | 0.2° |
| C24 | N25 | C26 | C27 | 0.3° | 0.0° |
| C24 | N25 | C26 | H16 | 179.7° | 180.0° |
| C23 | C29 | C27 | H17 | 180.0° | 179.9° |
| C23 | C29 | C27 | C26 | 1.7° | 0.4° |
| C23 | C29 | C27 | F28 | 177.5° | 179.8° |
| C29 | C23 | C24 | H15 | 178.3° | 179.8° |
| N25 | C26 | C27 | C29 | 1.9° | 0.2° |
| N25 | C26 | C27 | H16 | 180.0° | 180.0° |
| N25 | C26 | C27 | F28 | 177.8° | 180.0° |
| C26 | N25 | C24 | H15 | 178.5° | 180.0° |
| C29 | C27 | C26 | F28 | 175.9° | 179.9° |
| C29 | C27 | C26 | H16 | 178.1° | 179.8° |
| C26 | C27 | C29 | H17 | 178.3° | 179.8° |
| F28 | C27 | C26 | H16 | 2.2° | 0.1° |
| F28 | C27 | C29 | H17 | 2.5° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.6° | 60.0° |
| H1 | C1 | C2 | H5 | 60.6° | 179.9° |
| H2 | C1 | C2 | H4 | 59.4° | 180.0° |
| H2 | C1 | C2 | H5 | 179.4° | 60.0° |
| H3 | C1 | C2 | H4 | 179.4° | 60.0° |
| H3 | C1 | C2 | H5 | 59.4° | 60.0° |
| H4 | C2 | N3 | H6 | 82.8° | 119.9° |
| H5 | C2 | N3 | H6 | 156.0° | 120.0° |
| H11 | C16 | C17 | H12 | 0.9° | 0.1° |
| H12 | C17 | C18 | H13 | 0.8° | 0.0° |
