H94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| O5 | C4 | doub | 1.21Å | 1.21Å | |
| C3 | C4 | sing | 1.50Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | N6 | sing | 1.35Å | 1.34Å | |
| C2 | C11 | sing | 1.51Å | 1.47Å | |
| C2 | C31 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C12 | sing | 1.53Å | 1.52Å | |
| C16 | N15 | sing | 1.47Å | 1.46Å | |
| N6 | C7 | sing | 1.40Å | 1.35Å | |
| C11 | C7 | sing | 1.41Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.34Å | 1.48Å | Aromatic |
| C7 | N8 | doub | 1.30Å | 1.33Å | Aromatic |
| F34 | C31 | sing | 1.40Å | 1.31Å | |
| N23 | C22 | doub | 1.32Å | 1.34Å | Aromatic |
| N23 | C18 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.47Å | |
| C10 | N9 | sing | 1.35Å | 1.33Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N8 | N9 | sing | 1.40Å | 1.41Å | Aromatic |
| C31 | F33 | sing | 1.40Å | 1.32Å | |
| C31 | F32 | sing | 1.40Å | 1.33Å | |
| N15 | C18 | sing | 1.39Å | 1.40Å | |
| N15 | C14 | sing | 1.47Å | 1.45Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C24 | sing | 1.43Å | 1.28Å | |
| C21 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C24 | N25 | trip | 1.14Å | 1.15Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.37Å | 1.40Å | Aromatic |
| C20 | C26 | sing | 1.51Å | 1.53Å | |
| C26 | F29 | sing | 1.40Å | 1.32Å | |
| C26 | F28 | sing | 1.40Å | 1.32Å | |
| C26 | F27 | sing | 1.40Å | 1.33Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| N9 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 110.3° | 109.7° |
| O1 | C2 | C11 | 105.6° | 109.7° |
| O1 | C2 | C31 | 110.3° | 109.7° |
| C2 | O1 | H12 | 109.5° | 114.0° |
| O5 | C4 | C3 | 117.3° | 118.7° |
| O5 | C4 | N6 | 120.4° | 118.7° |
| C4 | C3 | C2 | 116.4° | 111.8° |
| C3 | C4 | N6 | 122.3° | 122.6° |
| C4 | C3 | H14 | 107.7° | 109.1° |
| C4 | C3 | H15 | 107.7° | 109.0° |
| C3 | C2 | C11 | 110.2° | 108.3° |
| C3 | C2 | C31 | 111.2° | 109.7° |
| C2 | C3 | H14 | 107.7° | 109.0° |
| C2 | C3 | H15 | 107.7° | 109.0° |
| C4 | N6 | C7 | 120.4° | 117.9° |
| C4 | N6 | H13 | 119.8° | 121.0° |
| C11 | C2 | C31 | 109.2° | 109.7° |
| C2 | C11 | C7 | 125.6° | 121.9° |
| C2 | C11 | C10 | 129.8° | 130.1° |
| C2 | C31 | F34 | 105.8° | 109.5° |
| C2 | C31 | F33 | 113.3° | 109.5° |
| C2 | C31 | F32 | 111.3° | 109.5° |
| C16 | C17 | C12 | 111.3° | 109.3° |
| C17 | C16 | N15 | 107.3° | 109.5° |
| C17 | C16 | H6 | 110.0° | 109.4° |
| C17 | C16 | H7 | 110.0° | 109.4° |
| C16 | C17 | H8 | 109.0° | 109.6° |
| C16 | C17 | H9 | 109.0° | 109.5° |
| C17 | C12 | C10 | 107.9° | 109.5° |
| C17 | C12 | C13 | 112.8° | 109.2° |
| C17 | C12 | H1 | 109.1° | 109.6° |
| C12 | C17 | H8 | 109.0° | 109.5° |
| C12 | C17 | H9 | 109.0° | 109.5° |
| C16 | N15 | C18 | 113.8° | 111.0° |
| C16 | N15 | C14 | 111.1° | 111.2° |
| N15 | C16 | H6 | 110.0° | 109.5° |
| N15 | C16 | H7 | 110.0° | 109.5° |
| N6 | C7 | C11 | 122.1° | 121.3° |
| N6 | C7 | N8 | 124.1° | 130.6° |
| C7 | N6 | H13 | 119.8° | 121.1° |
| C7 | C11 | C10 | 104.6° | 108.0° |
| C11 | C7 | N8 | 113.6° | 108.1° |
| C11 | C10 | C12 | 129.5° | 126.1° |
| C11 | C10 | N9 | 104.6° | 107.7° |
| C7 | N8 | N9 | 104.1° | 108.1° |
| F34 | C31 | F33 | 106.7° | 109.4° |
| F34 | C31 | F32 | 111.9° | 109.5° |
| C22 | N23 | C18 | 121.0° | 121.6° |
| N23 | C22 | C21 | 120.1° | 120.5° |
| N23 | C22 | H11 | 119.9° | 119.8° |
| N23 | C18 | N15 | 119.3° | 119.5° |
| N23 | C18 | C19 | 120.8° | 120.9° |
| C12 | C10 | N9 | 126.0° | 126.2° |
| C10 | C12 | C13 | 108.4° | 109.5° |
| C10 | C12 | H1 | 109.8° | 109.6° |
| C10 | N9 | N8 | 113.1° | 108.1° |
| C10 | N9 | H16 | 123.5° | 125.9° |
| C22 | C21 | C24 | 117.6° | 120.5° |
| C22 | C21 | C20 | 120.9° | 119.0° |
| C21 | C22 | H11 | 119.9° | 119.7° |
| C12 | C13 | C14 | 111.3° | 109.3° |
| C13 | C12 | H1 | 109.0° | 109.5° |
| C12 | C13 | H2 | 109.0° | 109.5° |
| C12 | C13 | H3 | 109.0° | 109.5° |
| N8 | N9 | H16 | 123.5° | 126.0° |
| F33 | C31 | F32 | 107.9° | 109.5° |
| C18 | N15 | C14 | 117.4° | 111.0° |
| N15 | C18 | C19 | 119.9° | 119.5° |
| N15 | C14 | C13 | 103.9° | 109.5° |
| N15 | C14 | H4 | 110.8° | 109.4° |
| N15 | C14 | H5 | 110.9° | 109.4° |
| C18 | C19 | C20 | 119.9° | 119.4° |
| C18 | C19 | H10 | 120.1° | 120.3° |
| C24 | C21 | C20 | 121.5° | 120.5° |
| C21 | C24 | N25 | 174.8° | 180.0° |
| C21 | C20 | C19 | 117.3° | 118.5° |
| C21 | C20 | C26 | 122.9° | 120.7° |
| C14 | C13 | H2 | 109.0° | 109.5° |
| C14 | C13 | H3 | 109.0° | 109.5° |
| C13 | C14 | H4 | 110.8° | 109.5° |
| C13 | C14 | H5 | 110.9° | 109.5° |
| C19 | C20 | C26 | 119.8° | 120.8° |
| C20 | C19 | H10 | 120.0° | 120.3° |
| C20 | C26 | F29 | 107.4° | 109.5° |
| C20 | C26 | F28 | 111.1° | 109.5° |
| C20 | C26 | F27 | 113.4° | 109.5° |
| F29 | C26 | F28 | 109.8° | 109.5° |
| F29 | C26 | F27 | 107.2° | 109.5° |
| F28 | C26 | F27 | 107.8° | 109.4° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H6 | C16 | H7 | 109.4° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.4° | 109.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C4 | 135.5° | 75.4° |
| O1 | C2 | C3 | C11 | 116.2° | 119.7° |
| O1 | C2 | C3 | C31 | 122.7° | 120.6° |
| O1 | C2 | C11 | C31 | 118.5° | 120.6° |
| O1 | C2 | C11 | C7 | 135.4° | 91.1° |
| O1 | C2 | C11 | C10 | 46.3° | 88.6° |
| O1 | C2 | C31 | F34 | 68.0° | 152.4° |
| O1 | C2 | C31 | F33 | 48.5° | 87.6° |
| O1 | C2 | C31 | F32 | 170.3° | 32.4° |
| O1 | C2 | C3 | H14 | 103.4° | 45.3° |
| O1 | C2 | C3 | H15 | 14.5° | 164.1° |
| O5 | C4 | C3 | N6 | 179.0° | 180.0° |
| O5 | C4 | C3 | C2 | 168.3° | 140.2° |
| O5 | C4 | N6 | C7 | 177.7° | 168.7° |
| O5 | C4 | N6 | H13 | 2.2° | 11.2° |
| O5 | C4 | C3 | H14 | 47.3° | 19.6° |
| O5 | C4 | C3 | H15 | 70.7° | 99.3° |
| C4 | C3 | C2 | H14 | 121.0° | 120.6° |
| C4 | C3 | C2 | H15 | 121.0° | 120.6° |
| C4 | C3 | C2 | C11 | 19.4° | 44.3° |
| C4 | C3 | C2 | C31 | 101.8° | 164.0° |
| C3 | C4 | N6 | C7 | 1.2° | 11.3° |
| C3 | C4 | N6 | H13 | 178.8° | 168.8° |
| C4 | C3 | H14 | H15 | 116.9° | 118.9° |
| C2 | C3 | C4 | N6 | 12.7° | 39.8° |
| C3 | C2 | C11 | C31 | 122.4° | 119.8° |
| C3 | C2 | C11 | C7 | 16.3° | 28.6° |
| C3 | C2 | C11 | C10 | 165.4° | 151.8° |
| C3 | C2 | C31 | F34 | 54.7° | 87.0° |
| C3 | C2 | C31 | F33 | 171.2° | 33.0° |
| C3 | C2 | C31 | F32 | 67.0° | 153.0° |
| C3 | C2 | O1 | H12 | 180.0° | 61.2° |
| C2 | C3 | H14 | H15 | 116.9° | 118.8° |
| C4 | N6 | C7 | H13 | 180.0° | 180.0° |
| C4 | N6 | C7 | C11 | 6.5° | 9.2° |
| C4 | N6 | C7 | N8 | 169.8° | 170.2° |
| N6 | C4 | C3 | H14 | 133.7° | 160.4° |
| N6 | C4 | C3 | H15 | 108.3° | 80.7° |
| C2 | C11 | C7 | N6 | 3.4° | 1.3° |
| C2 | C11 | C7 | C10 | 178.7° | 179.7° |
| C2 | C11 | C7 | N8 | 179.9° | 179.2° |
| C11 | C2 | C31 | F34 | 176.5° | 31.9° |
| C2 | C11 | C10 | C12 | 0.7° | 0.7° |
| C2 | C11 | C10 | N9 | 179.1° | 179.0° |
| C11 | C2 | C31 | F33 | 67.1° | 151.8° |
| C11 | C2 | C31 | F32 | 54.7° | 88.2° |
| C11 | C2 | O1 | H12 | 61.0° | 180.0° |
| C11 | C2 | C3 | H14 | 140.4° | 165.0° |
| C11 | C2 | C3 | H15 | 101.6° | 76.3° |
| C31 | C2 | C11 | C7 | 106.1° | 148.4° |
| C31 | C2 | C11 | C10 | 72.2° | 32.0° |
| C2 | C31 | F34 | F33 | 120.8° | 120.0° |
| C2 | C31 | F34 | F32 | 121.3° | 120.0° |
| C2 | C31 | F33 | F32 | 123.6° | 120.0° |
| C31 | C2 | O1 | H12 | 56.8° | 59.4° |
| C31 | C2 | C3 | H14 | 19.2° | 75.3° |
| C31 | C2 | C3 | H15 | 137.2° | 43.5° |
| C16 | C17 | C12 | H8 | 120.3° | 120.0° |
| C16 | C17 | C12 | H9 | 120.3° | 120.0° |
| C17 | C16 | N15 | H6 | 119.7° | 120.0° |
| C17 | C16 | N15 | H7 | 119.7° | 120.0° |
| C16 | C17 | C12 | C10 | 164.9° | 177.5° |
| C16 | C17 | C12 | C13 | 45.3° | 57.6° |
| C17 | C16 | N15 | C18 | 154.9° | 174.2° |
| C17 | C16 | N15 | C14 | 69.9° | 61.7° |
| C16 | C17 | C12 | H1 | 75.9° | 62.3° |
| C17 | C16 | H6 | H7 | 121.0° | 119.9° |
| C16 | C17 | H8 | H9 | 119.1° | 120.1° |
| C12 | C17 | C16 | N15 | 53.1° | 59.2° |
| C17 | C12 | C10 | C11 | 112.2° | 112.2° |
| C17 | C12 | C10 | C13 | 122.4° | 119.7° |
| C17 | C12 | C10 | H1 | 118.7° | 120.2° |
| C17 | C12 | C10 | N9 | 68.1° | 67.4° |
| C17 | C12 | C13 | H1 | 121.3° | 120.0° |
| C17 | C12 | C13 | C14 | 49.5° | 57.7° |
| C17 | C12 | C13 | H2 | 70.8° | 62.3° |
| C17 | C12 | C13 | H3 | 169.7° | 177.6° |
| C12 | C17 | C16 | H6 | 66.6° | 60.9° |
| C12 | C17 | C16 | H7 | 172.8° | 179.2° |
| C12 | C17 | H8 | H9 | 119.2° | 120.1° |
| C16 | N15 | C18 | N23 | 6.5° | 0.3° |
| C16 | N15 | C18 | C14 | 132.3° | 124.2° |
| C16 | N15 | C18 | C19 | 175.8° | 180.0° |
| C16 | N15 | C14 | C13 | 72.2° | 61.7° |
| C16 | N15 | C14 | H4 | 46.9° | 178.3° |
| C16 | N15 | C14 | H5 | 168.7° | 58.3° |
| N15 | C16 | H6 | H7 | 121.0° | 120.0° |
| N15 | C16 | C17 | H8 | 67.1° | 179.1° |
| N15 | C16 | C17 | H9 | 173.4° | 60.8° |
| N6 | C7 | C11 | N8 | 176.6° | 179.5° |
| N6 | C7 | C11 | C10 | 177.9° | 179.0° |
| N6 | C7 | N8 | N9 | 178.0° | 179.3° |
| C7 | C11 | C10 | C12 | 179.2° | 179.7° |
| C7 | C11 | C10 | N9 | 0.5° | 0.7° |
| C11 | C7 | N8 | N9 | 1.4° | 0.2° |
| C11 | C7 | N6 | H13 | 173.5° | 170.7° |
| C10 | C11 | C7 | N8 | 1.3° | 0.5° |
| C11 | C10 | C12 | N9 | 179.7° | 179.6° |
| C11 | C10 | C12 | C13 | 125.5° | 128.1° |
| C11 | C10 | N9 | N8 | 0.3° | 0.6° |
| C11 | C10 | C12 | H1 | 6.6° | 8.0° |
| C11 | C10 | N9 | H16 | 179.7° | 179.6° |
| C7 | N8 | N9 | C10 | 1.1° | 0.2° |
| N8 | C7 | N6 | H13 | 10.2° | 9.8° |
| C7 | N8 | N9 | H16 | 179.0° | 179.9° |
| F34 | C31 | F33 | F32 | 120.5° | 120.0° |
| N23 | C22 | C21 | H11 | 180.0° | 179.7° |
| C22 | N23 | C18 | N15 | 178.9° | 179.7° |
| C22 | N23 | C18 | C19 | 1.3° | 0.6° |
| N23 | C22 | C21 | C24 | 179.0° | 179.7° |
| N23 | C22 | C21 | C20 | 1.0° | 0.3° |
| C18 | N23 | C22 | C21 | 1.0° | 0.6° |
| N23 | C18 | N15 | C19 | 177.7° | 179.7° |
| N23 | C18 | N15 | C14 | 138.8° | 124.5° |
| N23 | C18 | C19 | C20 | 1.5° | 0.3° |
| N23 | C18 | C19 | H10 | 178.5° | 179.7° |
| C18 | N23 | C22 | H11 | 179.0° | 179.7° |
| C10 | C12 | C13 | H1 | 119.4° | 120.1° |
| C12 | C10 | N9 | N8 | 179.9° | 179.8° |
| C10 | C12 | C13 | C14 | 168.8° | 177.6° |
| C10 | C12 | C13 | H2 | 48.6° | 57.6° |
| C10 | C12 | C13 | H3 | 70.9° | 62.5° |
| C10 | C12 | C17 | H8 | 44.7° | 62.5° |
| C10 | C12 | C17 | H9 | 74.8° | 57.6° |
| C12 | C10 | N9 | H16 | 0.1° | 0.1° |
| N9 | C10 | C12 | C13 | 54.3° | 52.3° |
| C10 | N9 | N8 | H16 | 180.0° | 179.9° |
| N9 | C10 | C12 | H1 | 173.2° | 172.4° |
| C22 | C21 | C24 | C20 | 178.0° | 180.0° |
| C22 | C21 | C24 | N25 | 42.6° | 156.1° |
| C22 | C21 | C20 | C19 | 1.1° | 0.0° |
| C22 | C21 | C20 | C26 | 179.4° | 180.0° |
| C12 | C13 | C14 | N15 | 59.8° | 59.2° |
| C12 | C13 | C14 | H2 | 120.3° | 120.0° |
| C12 | C13 | C14 | H3 | 120.3° | 120.0° |
| C12 | C13 | H2 | H3 | 119.2° | 120.1° |
| C12 | C13 | C14 | H4 | 59.3° | 179.2° |
| C12 | C13 | C14 | H5 | 178.9° | 60.8° |
| C13 | C12 | C17 | H8 | 75.0° | 177.6° |
| C13 | C12 | C17 | H9 | 165.6° | 62.3° |
| C18 | N15 | C14 | C13 | 154.3° | 174.2° |
| N15 | C18 | C19 | C20 | 179.1° | 180.0° |
| C18 | N15 | C14 | H4 | 86.6° | 54.2° |
| C18 | N15 | C14 | H5 | 35.2° | 65.8° |
| C18 | N15 | C16 | H6 | 85.5° | 65.8° |
| C18 | N15 | C16 | H7 | 35.2° | 54.2° |
| N15 | C18 | C19 | H10 | 0.9° | 0.0° |
| C14 | N15 | C18 | C19 | 43.5° | 55.8° |
| N15 | C14 | C13 | H4 | 119.1° | 120.0° |
| N15 | C14 | C13 | H5 | 119.1° | 120.0° |
| N15 | C14 | C13 | H2 | 60.5° | 60.8° |
| N15 | C14 | C13 | H3 | 180.0° | 179.1° |
| N15 | C14 | H4 | H5 | 122.6° | 119.9° |
| C14 | N15 | C16 | H6 | 49.8° | 58.3° |
| C14 | N15 | C16 | H7 | 170.4° | 178.3° |
| C18 | C19 | C20 | C21 | 1.4° | 0.0° |
| C18 | C19 | C20 | H10 | 180.0° | 180.0° |
| C18 | C19 | C20 | C26 | 179.7° | 180.0° |
| C24 | C21 | C20 | C19 | 179.1° | 180.0° |
| C24 | C21 | C20 | C26 | 2.7° | 0.0° |
| C24 | C21 | C22 | H11 | 1.0° | 0.0° |
| C20 | C21 | C24 | N25 | 135.4° | 23.8° |
| C21 | C20 | C19 | C26 | 178.3° | 180.0° |
| C21 | C20 | C26 | F29 | 71.8° | 180.0° |
| C21 | C20 | C26 | F28 | 48.3° | 60.0° |
| C21 | C20 | C26 | F27 | 169.8° | 60.0° |
| C21 | C20 | C19 | H10 | 178.6° | 180.0° |
| C20 | C21 | C22 | H11 | 179.0° | 180.0° |
| C14 | C13 | C12 | H1 | 71.8° | 62.3° |
| C14 | C13 | H2 | H3 | 119.2° | 120.1° |
| C13 | C14 | H4 | H5 | 122.6° | 120.0° |
| C19 | C20 | C26 | F29 | 106.3° | 0.0° |
| C19 | C20 | C26 | F28 | 133.5° | 120.0° |
| C19 | C20 | C26 | F27 | 12.0° | 120.0° |
| C20 | C26 | F29 | F28 | 120.9° | 120.0° |
| C20 | C26 | F29 | F27 | 122.3° | 120.1° |
| C20 | C26 | F28 | F27 | 124.8° | 120.0° |
| C26 | C20 | C19 | H10 | 0.3° | 0.1° |
| F29 | C26 | F28 | F27 | 116.5° | 120.0° |
| H1 | C12 | C13 | H2 | 168.0° | 177.7° |
| H1 | C12 | C13 | H3 | 48.5° | 57.7° |
| H1 | C12 | C17 | H8 | 163.8° | 57.7° |
| H1 | C12 | C17 | H9 | 44.4° | 177.8° |
| H2 | C13 | C14 | H4 | 179.6° | 59.2° |
| H2 | C13 | C14 | H5 | 58.6° | 179.2° |
| H3 | C13 | C14 | H4 | 60.9° | 60.9° |
| H3 | C13 | C14 | H5 | 60.9° | 59.2° |
| H6 | C16 | C17 | H8 | 173.2° | 59.1° |
| H6 | C16 | C17 | H9 | 53.7° | 179.2° |
| H7 | C16 | C17 | H8 | 52.5° | 60.8° |
| H7 | C16 | C17 | H9 | 66.9° | 59.2° |
