SJS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C15 | doub | 1.32Å | 1.37Å | Aromatic |
| N13 | N12 | sing | 1.28Å | 1.39Å | Aromatic |
| N16 | C15 | sing | 1.34Å | 1.33Å | Aromatic |
| N16 | C17 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | C10 | sing | 1.47Å | 1.41Å | Aromatic |
| N12 | C11 | sing | 1.35Å | 1.31Å | Aromatic |
| C17 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.47Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C18 | sing | 1.47Å | 1.48Å | |
| F33 | C3 | sing | 1.35Å | 1.35Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C4 | sing | 1.48Å | 1.49Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | |
| C19 | C20 | sing | 1.40Å | 1.40Å | |
| C18 | N25 | sing | 1.34Å | 1.34Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| O21 | C20 | doub | 1.22Å | 1.22Å | |
| C20 | N22 | sing | 1.35Å | 1.35Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| N25 | C24 | doub | 1.32Å | 1.32Å | |
| C5 | F7 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N22 | C24 | sing | 1.36Å | 1.36Å | |
| C24 | N26 | sing | 1.37Å | 1.39Å | |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N26 | C31 | sing | 1.47Å | 1.47Å | |
| N26 | C27 | sing | 1.47Å | 1.47Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| C30 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | O32 | sing | 1.43Å | 1.44Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C28 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C29 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| N22 | H17 | sing | 0.97Å | 1.00Å | |
| O32 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N13 | N12 | 108.9° | 111.4° |
| N13 | C15 | N16 | 132.7° | 135.0° |
| N13 | C15 | C10 | 107.2° | 105.8° |
| N13 | N12 | C11 | 110.6° | 111.9° |
| N13 | N12 | H2 | 124.7° | 124.1° |
| C15 | N16 | C17 | 121.9° | 121.5° |
| N16 | C15 | C10 | 120.1° | 119.1° |
| N16 | C17 | C8 | 121.7° | 122.5° |
| N16 | C17 | H3 | 119.2° | 118.7° |
| C15 | C10 | C11 | 106.1° | 104.5° |
| C15 | C10 | C9 | 119.4° | 119.0° |
| N12 | C11 | C10 | 107.2° | 106.4° |
| N12 | C11 | C18 | 125.5° | 126.9° |
| C11 | N12 | H2 | 124.7° | 124.0° |
| C17 | C8 | C9 | 118.6° | 120.1° |
| C17 | C8 | C4 | 121.3° | 120.0° |
| C8 | C17 | H3 | 119.1° | 118.8° |
| C11 | C10 | C9 | 134.5° | 136.5° |
| C10 | C11 | C18 | 127.3° | 126.8° |
| C10 | C9 | C8 | 118.3° | 117.8° |
| C10 | C9 | H16 | 120.9° | 121.1° |
| C11 | C18 | C19 | 120.2° | 120.2° |
| C11 | C18 | N25 | 120.3° | 120.2° |
| F33 | C3 | C4 | 121.1° | 120.1° |
| F33 | C3 | C2 | 118.1° | 120.1° |
| C9 | C8 | C4 | 120.1° | 120.0° |
| C8 | C9 | H16 | 120.8° | 121.1° |
| C8 | C4 | C3 | 118.7° | 120.2° |
| C8 | C4 | C5 | 122.7° | 120.2° |
| C18 | C19 | C20 | 118.2° | 118.6° |
| C19 | C18 | N25 | 119.5° | 119.6° |
| C18 | C19 | H7 | 120.9° | 120.7° |
| C19 | C20 | O21 | 120.6° | 120.6° |
| C19 | C20 | N22 | 119.5° | 118.9° |
| C20 | C19 | H7 | 120.9° | 120.7° |
| C18 | N25 | C24 | 122.1° | 121.2° |
| C4 | C3 | C2 | 120.8° | 119.8° |
| C3 | C4 | C5 | 118.5° | 119.7° |
| C3 | C2 | C1 | 120.1° | 120.1° |
| C3 | C2 | H8 | 119.9° | 119.9° |
| C4 | C5 | F7 | 121.3° | 120.0° |
| C4 | C5 | C6 | 119.9° | 119.9° |
| O21 | C20 | N22 | 119.9° | 120.6° |
| C20 | N22 | C24 | 120.5° | 120.3° |
| C20 | N22 | H17 | 119.8° | 119.8° |
| C2 | C1 | C6 | 119.8° | 120.3° |
| C2 | C1 | H6 | 120.1° | 119.8° |
| C1 | C2 | H8 | 119.9° | 120.0° |
| N25 | C24 | N22 | 120.1° | 121.4° |
| N25 | C24 | N26 | 119.9° | 119.2° |
| F7 | C5 | C6 | 118.8° | 120.1° |
| C5 | C6 | C1 | 121.0° | 120.1° |
| C5 | C6 | H1 | 119.6° | 120.0° |
| N22 | C24 | N26 | 120.0° | 119.3° |
| C24 | N22 | H17 | 119.7° | 119.9° |
| C24 | N26 | C31 | 117.5° | 120.6° |
| C24 | N26 | C27 | 119.5° | 120.7° |
| C1 | C6 | H1 | 119.5° | 119.9° |
| C6 | C1 | H6 | 120.1° | 119.8° |
| C31 | N26 | C27 | 117.7° | 118.7° |
| N26 | C31 | C30 | 111.7° | 108.8° |
| N26 | C31 | H14 | 108.9° | 109.6° |
| N26 | C31 | H15 | 108.9° | 109.7° |
| N26 | C27 | C28 | 111.2° | 108.8° |
| N26 | C27 | H9 | 109.0° | 109.6° |
| N26 | C27 | H10 | 109.0° | 109.7° |
| C31 | C30 | C29 | 110.3° | 109.3° |
| C31 | C30 | H12 | 109.3° | 109.5° |
| C31 | C30 | H13 | 109.3° | 109.5° |
| C30 | C31 | H14 | 108.9° | 109.6° |
| C30 | C31 | H15 | 108.9° | 109.6° |
| C30 | C29 | C28 | 108.0° | 109.5° |
| C30 | C29 | O32 | 108.9° | 109.4° |
| C30 | C29 | H11 | 109.8° | 109.4° |
| C29 | C30 | H12 | 109.3° | 109.5° |
| C29 | C30 | H13 | 109.3° | 109.5° |
| C27 | C28 | C29 | 110.1° | 109.3° |
| C27 | C28 | H4 | 109.3° | 109.5° |
| C27 | C28 | H5 | 109.3° | 109.5° |
| C28 | C27 | H9 | 109.0° | 109.6° |
| C28 | C27 | H10 | 109.0° | 109.6° |
| C28 | C29 | O32 | 109.3° | 109.5° |
| C29 | C28 | H4 | 109.3° | 109.5° |
| C29 | C28 | H5 | 109.3° | 109.4° |
| C28 | C29 | H11 | 109.7° | 109.5° |
| O32 | C29 | H11 | 111.1° | 109.4° |
| C29 | O32 | H18 | 109.5° | 114.1° |
| H4 | C28 | H5 | 109.5° | 109.5° |
| H9 | C27 | H10 | 109.5° | 109.6° |
| H12 | C30 | H13 | 109.5° | 109.5° |
| H14 | C31 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C15 | N16 | C10 | 180.0° | 179.9° |
| N13 | C15 | N16 | C17 | 179.4° | 180.0° |
| C15 | N13 | N12 | C11 | 1.2° | 0.9° |
| N13 | C15 | C10 | C11 | 0.0° | 0.0° |
| N13 | C15 | C10 | C9 | 179.6° | 179.7° |
| C15 | N13 | N12 | H2 | 178.8° | 180.0° |
| N12 | N13 | C15 | N16 | 179.3° | 179.3° |
| N12 | N13 | C15 | C10 | 0.7° | 0.5° |
| N13 | N12 | C11 | H2 | 180.0° | 179.1° |
| N13 | N12 | C11 | C10 | 1.2° | 0.9° |
| N13 | N12 | C11 | C18 | 179.0° | 179.2° |
| C15 | N16 | C17 | C8 | 1.0° | 0.1° |
| N16 | C15 | C10 | C11 | 180.0° | 179.9° |
| N16 | C15 | C10 | C9 | 0.3° | 0.4° |
| C15 | N16 | C17 | H3 | 179.0° | 180.0° |
| C17 | N16 | C15 | C10 | 0.6° | 0.1° |
| N16 | C17 | C8 | H3 | 180.0° | 179.9° |
| N16 | C17 | C8 | C9 | 0.3° | 0.1° |
| N16 | C17 | C8 | C4 | 177.6° | 179.7° |
| C15 | C10 | C11 | N12 | 0.7° | 0.5° |
| C15 | C10 | C11 | C9 | 179.6° | 179.6° |
| C15 | C10 | C11 | C18 | 178.5° | 179.5° |
| C15 | C10 | C9 | C8 | 0.9° | 0.5° |
| C15 | C10 | C9 | H16 | 179.1° | 179.4° |
| N12 | C11 | C10 | C18 | 177.8° | 180.0° |
| N12 | C11 | C10 | C9 | 179.7° | 179.9° |
| N12 | C11 | C18 | C19 | 11.1° | 174.2° |
| N12 | C11 | C18 | N25 | 166.7° | 5.8° |
| C17 | C8 | C9 | C10 | 0.6° | 0.2° |
| C17 | C8 | C9 | C4 | 178.0° | 179.8° |
| C17 | C8 | C4 | C3 | 43.9° | 115.5° |
| C17 | C8 | C4 | C5 | 139.5° | 64.8° |
| C17 | C8 | C9 | H16 | 179.4° | 179.7° |
| C11 | C10 | C9 | C8 | 179.5° | 180.0° |
| C10 | C11 | C18 | C19 | 171.5° | 5.8° |
| C10 | C11 | C18 | N25 | 10.7° | 174.2° |
| C10 | C11 | N12 | H2 | 178.8° | 180.0° |
| C11 | C10 | C9 | H16 | 0.5° | 0.1° |
| C9 | C10 | C11 | C18 | 1.9° | 0.0° |
| C10 | C9 | C8 | H16 | 180.0° | 179.9° |
| C10 | C9 | C8 | C4 | 178.6° | 180.0° |
| C11 | C18 | C19 | N25 | 177.8° | 180.0° |
| C11 | C18 | C19 | C20 | 179.2° | 180.0° |
| C11 | C18 | N25 | C24 | 179.3° | 180.0° |
| C18 | C11 | N12 | H2 | 1.0° | 0.0° |
| C11 | C18 | C19 | H7 | 0.9° | 0.0° |
| F33 | C3 | C4 | C8 | 2.0° | 0.3° |
| F33 | C3 | C4 | C2 | 179.6° | 179.4° |
| F33 | C3 | C4 | C5 | 178.8° | 180.0° |
| F33 | C3 | C2 | C1 | 179.6° | 180.0° |
| F33 | C3 | C2 | H8 | 0.4° | 0.3° |
| C9 | C8 | C4 | C3 | 134.0° | 64.7° |
| C9 | C8 | C4 | C5 | 42.6° | 115.0° |
| C9 | C8 | C17 | H3 | 179.7° | 180.0° |
| C8 | C4 | C3 | C5 | 176.7° | 179.7° |
| C8 | C4 | C3 | C2 | 178.3° | 179.8° |
| C8 | C4 | C5 | F7 | 2.8° | 0.0° |
| C8 | C4 | C5 | C6 | 178.2° | 180.0° |
| C4 | C8 | C17 | H3 | 2.4° | 0.2° |
| C4 | C8 | C9 | H16 | 1.4° | 0.1° |
| C18 | C19 | C20 | H7 | 180.0° | 180.0° |
| C18 | C19 | C20 | O21 | 180.0° | 179.7° |
| C18 | C19 | C20 | N22 | 0.2° | 0.1° |
| C19 | C18 | N25 | C24 | 1.4° | 0.0° |
| C20 | C19 | C18 | N25 | 1.3° | 0.0° |
| C19 | C20 | O21 | N22 | 179.9° | 179.7° |
| C19 | C20 | N22 | C24 | 0.9° | 0.1° |
| C19 | C20 | N22 | H17 | 179.1° | 180.0° |
| C18 | N25 | C24 | N22 | 0.3° | 0.0° |
| C18 | N25 | C24 | N26 | 177.8° | 179.9° |
| N25 | C18 | C19 | H7 | 178.7° | 180.0° |
| C4 | C3 | C2 | C1 | 0.8° | 0.5° |
| C3 | C4 | C5 | F7 | 179.4° | 179.7° |
| C3 | C4 | C5 | C6 | 1.6° | 0.3° |
| C4 | C3 | C2 | H8 | 179.2° | 179.7° |
| C2 | C3 | C4 | C5 | 1.6° | 0.6° |
| C3 | C2 | C1 | H8 | 180.0° | 179.7° |
| C3 | C2 | C1 | C6 | 0.1° | 0.3° |
| C3 | C2 | C1 | H6 | 180.0° | 179.7° |
| C4 | C5 | F7 | C6 | 179.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.8° | 0.1° |
| C4 | C5 | C6 | H1 | 179.2° | 180.0° |
| O21 | C20 | N22 | C24 | 178.9° | 179.8° |
| O21 | C20 | C19 | H7 | 0.0° | 0.3° |
| O21 | C20 | N22 | H17 | 1.1° | 0.3° |
| C20 | N22 | C24 | N25 | 0.9° | 0.1° |
| C20 | N22 | C24 | H17 | 180.0° | 179.9° |
| C20 | N22 | C24 | N26 | 176.6° | 180.0° |
| N22 | C20 | C19 | H7 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| N25 | C24 | N22 | N26 | 177.4° | 179.9° |
| N25 | C24 | N26 | C31 | 1.6° | 174.8° |
| N25 | C24 | N26 | C27 | 152.0° | 5.2° |
| N25 | C24 | N22 | H17 | 179.1° | 180.0° |
| F7 | C5 | C6 | C1 | 179.9° | 179.9° |
| F7 | C5 | C6 | H1 | 0.1° | 0.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.9° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| N22 | C24 | N26 | C31 | 175.8° | 5.1° |
| N22 | C24 | N26 | C27 | 30.6° | 174.8° |
| C24 | N26 | C31 | C27 | 154.1° | 180.0° |
| C24 | N26 | C31 | C30 | 107.5° | 126.4° |
| C24 | N26 | C27 | C28 | 106.4° | 126.3° |
| C24 | N26 | C27 | H9 | 13.9° | 113.8° |
| C24 | N26 | C27 | H10 | 133.3° | 6.5° |
| C24 | N26 | C31 | H14 | 132.1° | 6.6° |
| C24 | N26 | C31 | H15 | 12.8° | 113.7° |
| N26 | C24 | N22 | H17 | 3.5° | 0.1° |
| C6 | C1 | C2 | H8 | 179.9° | 180.0° |
| N26 | C31 | C30 | H14 | 120.4° | 119.8° |
| N26 | C31 | C30 | H15 | 120.3° | 120.0° |
| N26 | C31 | C30 | C29 | 52.6° | 54.6° |
| C31 | N26 | C27 | C28 | 47.2° | 53.6° |
| C31 | N26 | C27 | H9 | 167.4° | 66.2° |
| C31 | N26 | C27 | H10 | 73.1° | 173.5° |
| N26 | C31 | C30 | H12 | 172.7° | 65.3° |
| N26 | C31 | C30 | H13 | 67.5° | 174.6° |
| N26 | C31 | H14 | H15 | 119.0° | 120.4° |
| C27 | N26 | C31 | C30 | 46.6° | 53.6° |
| N26 | C27 | C28 | H9 | 120.2° | 119.8° |
| N26 | C27 | C28 | H10 | 120.3° | 119.9° |
| N26 | C27 | C28 | C29 | 54.0° | 54.7° |
| N26 | C27 | C28 | H4 | 66.1° | 65.3° |
| N26 | C27 | C28 | H5 | 174.0° | 174.6° |
| N26 | C27 | H9 | H10 | 119.2° | 120.4° |
| C27 | N26 | C31 | H14 | 73.8° | 173.4° |
| C27 | N26 | C31 | H15 | 166.9° | 66.3° |
| C31 | C30 | C29 | H12 | 120.1° | 119.9° |
| C31 | C30 | C29 | H13 | 120.1° | 120.0° |
| C31 | C30 | C29 | C28 | 61.1° | 61.4° |
| C31 | C30 | C29 | O32 | 179.7° | 178.6° |
| C31 | C30 | C29 | H11 | 58.5° | 58.7° |
| C31 | C30 | H12 | H13 | 119.6° | 120.1° |
| C30 | C31 | H14 | H15 | 119.0° | 120.3° |
| C30 | C29 | C28 | C27 | 61.9° | 61.4° |
| C30 | C29 | C28 | O32 | 118.3° | 120.0° |
| C30 | C29 | C28 | H11 | 119.7° | 120.0° |
| C30 | C29 | O32 | H11 | 121.0° | 119.9° |
| C30 | C29 | C28 | H4 | 58.2° | 58.6° |
| C30 | C29 | C28 | H5 | 178.0° | 178.7° |
| C29 | C30 | H12 | H13 | 119.7° | 120.1° |
| C29 | C30 | C31 | H14 | 67.7° | 174.4° |
| C29 | C30 | C31 | H15 | 173.0° | 65.3° |
| C30 | C29 | O32 | H18 | 180.0° | 60.0° |
| C27 | C28 | C29 | H4 | 120.1° | 120.0° |
| C27 | C28 | C29 | H5 | 120.1° | 119.9° |
| C27 | C28 | C29 | O32 | 179.8° | 178.6° |
| C27 | C28 | H4 | H5 | 119.7° | 120.1° |
| C28 | C27 | H9 | H10 | 119.2° | 120.3° |
| C27 | C28 | C29 | H11 | 57.7° | 58.6° |
| C28 | C29 | O32 | H11 | 121.2° | 120.0° |
| C29 | C28 | H4 | H5 | 119.7° | 120.0° |
| C29 | C28 | C27 | H9 | 174.2° | 65.1° |
| C29 | C28 | C27 | H10 | 66.3° | 174.6° |
| C28 | C29 | C30 | H12 | 178.8° | 58.6° |
| C28 | C29 | C30 | H13 | 59.0° | 178.7° |
| C28 | C29 | O32 | H18 | 62.3° | 180.0° |
| O32 | C29 | C28 | H4 | 60.1° | 61.4° |
| O32 | C29 | C28 | H5 | 59.7° | 58.7° |
| O32 | C29 | C30 | H12 | 60.2° | 61.5° |
| O32 | C29 | C30 | H13 | 59.6° | 58.6° |
| H1 | C6 | C1 | H6 | 0.0° | 0.0° |
| H4 | C28 | C27 | H9 | 54.1° | 174.9° |
| H4 | C28 | C27 | H10 | 173.6° | 54.6° |
| H4 | C28 | C29 | H11 | 177.8° | 178.6° |
| H5 | C28 | C27 | H9 | 65.7° | 54.7° |
| H5 | C28 | C27 | H10 | 53.8° | 65.6° |
| H5 | C28 | C29 | H11 | 62.4° | 61.3° |
| H6 | C1 | C2 | H8 | 0.0° | 0.0° |
| H11 | C29 | C30 | H12 | 61.6° | 178.6° |
| H11 | C29 | C30 | H13 | 178.6° | 61.3° |
| H11 | C29 | O32 | H18 | 59.0° | 60.0° |
| H12 | C30 | C31 | H14 | 52.4° | 54.5° |
| H12 | C30 | C31 | H15 | 66.9° | 174.7° |
| H13 | C30 | C31 | H14 | 172.1° | 65.6° |
| H13 | C30 | C31 | H15 | 52.8° | 54.6° |
