AO2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.53Å | 1.55Å | |
| C1 | H11A | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21A | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | N9 | sing | 1.47Å | 1.40Å | |
| C8 | C10 | sing | 1.53Å | 1.64Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| N9 | HN91 | sing | 1.01Å | 1.02Å | |
| N9 | HN92 | sing | 1.01Å | 1.02Å | |
| C10 | O11 | sing | 1.43Å | 1.46Å | |
| C10 | C12 | sing | 1.51Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C12 | O13 | doub | 1.21Å | 1.21Å | |
| C12 | N14 | sing | 1.35Å | 1.44Å | |
| N14 | N15 | sing | 1.40Å | 1.46Å | |
| N14 | H14 | sing | 0.97Å | 1.02Å | |
| N15 | C16 | sing | 1.40Å | 1.38Å | |
| N15 | H15 | sing | 0.97Å | 1.02Å | |
| C16 | C17 | sing | 1.39Å | 1.45Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.45Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.38Å | 1.44Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.44Å | Aromatic |
| C19 | C22 | sing | 1.51Å | 1.51Å | |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 114.1° | 109.5° |
| C2 | C1 | H11A | 110.5° | 109.5° |
| C2 | C1 | H12 | 110.5° | 109.5° |
| C1 | C2 | C3 | 113.2° | 109.4° |
| C1 | C2 | H21A | 110.8° | 109.5° |
| C1 | C2 | H22 | 110.8° | 109.5° |
| C6 | C1 | H11A | 110.5° | 109.4° |
| C6 | C1 | H12 | 110.5° | 109.4° |
| C1 | C6 | C5 | 113.7° | 109.5° |
| C1 | C6 | C7 | 111.1° | 109.5° |
| C1 | C6 | H6 | 107.4° | 109.5° |
| H11A | C1 | H12 | 99.8° | 109.4° |
| C3 | C2 | H21A | 110.8° | 109.4° |
| C3 | C2 | H22 | 110.8° | 109.5° |
| C2 | C3 | C4 | 112.6° | 109.5° |
| C2 | C3 | H31 | 111.1° | 109.4° |
| C2 | C3 | H32 | 111.1° | 109.4° |
| H21A | C2 | H22 | 99.5° | 109.5° |
| C4 | C3 | H31 | 111.1° | 109.5° |
| C4 | C3 | H32 | 111.1° | 109.5° |
| C3 | C4 | C5 | 113.5° | 109.5° |
| C3 | C4 | H41 | 110.7° | 109.5° |
| C3 | C4 | H42 | 110.7° | 109.5° |
| H31 | C3 | H32 | 99.3° | 109.5° |
| C5 | C4 | H41 | 110.7° | 109.5° |
| C5 | C4 | H42 | 110.7° | 109.5° |
| C4 | C5 | C6 | 114.3° | 109.5° |
| C4 | C5 | H51 | 110.4° | 109.5° |
| C4 | C5 | H52 | 110.4° | 109.4° |
| H41 | C4 | H42 | 99.6° | 109.4° |
| C6 | C5 | H51 | 110.4° | 109.5° |
| C6 | C5 | H52 | 110.4° | 109.5° |
| C5 | C6 | C7 | 115.0° | 109.5° |
| C5 | C6 | H6 | 102.8° | 109.5° |
| H51 | C5 | H52 | 99.8° | 109.5° |
| C7 | C6 | H6 | 105.8° | 109.5° |
| C6 | C7 | C8 | 116.1° | 109.5° |
| C6 | C7 | H71 | 109.8° | 109.5° |
| C6 | C7 | H72 | 109.8° | 109.5° |
| C8 | C7 | H71 | 109.8° | 109.5° |
| C8 | C7 | H72 | 109.8° | 109.5° |
| C7 | C8 | N9 | 100.3° | 109.5° |
| C7 | C8 | C10 | 114.1° | 109.5° |
| C7 | C8 | H8 | 113.1° | 109.4° |
| H71 | C7 | H72 | 100.4° | 109.4° |
| N9 | C8 | C10 | 111.0° | 109.5° |
| N9 | C8 | H8 | 116.1° | 109.5° |
| C8 | N9 | HN91 | 115.7° | 106.7° |
| C8 | N9 | HN92 | 100.3° | 106.6° |
| C10 | C8 | H8 | 102.8° | 109.5° |
| C8 | C10 | O11 | 115.6° | 109.5° |
| C8 | C10 | C12 | 104.1° | 109.5° |
| C8 | C10 | H10 | 110.6° | 109.5° |
| HN91 | N9 | HN92 | 115.7° | 106.7° |
| O11 | C10 | C12 | 113.7° | 109.4° |
| O11 | C10 | H10 | 100.4° | 109.5° |
| C10 | O11 | H11 | 115.6° | 106.8° |
| C12 | C10 | H10 | 112.7° | 109.4° |
| C10 | C12 | O13 | 124.3° | 120.0° |
| C10 | C12 | N14 | 113.9° | 120.0° |
| O13 | C12 | N14 | 121.9° | 120.0° |
| C12 | N14 | N15 | 125.0° | 120.0° |
| C12 | N14 | H14 | 116.7° | 120.0° |
| N15 | N14 | H14 | 118.3° | 120.0° |
| N14 | N15 | C16 | 132.4° | 120.0° |
| N14 | N15 | H15 | 104.3° | 120.1° |
| C16 | N15 | H15 | 104.3° | 119.9° |
| N15 | C16 | C17 | 123.7° | 120.1° |
| N15 | C16 | C21 | 117.8° | 120.1° |
| C17 | C16 | C21 | 118.5° | 119.9° |
| C16 | C17 | C18 | 120.7° | 119.9° |
| C16 | C17 | H17 | 120.7° | 120.0° |
| C16 | C21 | C20 | 120.4° | 119.9° |
| C16 | C21 | H21 | 121.0° | 120.1° |
| C18 | C17 | H17 | 118.5° | 120.1° |
| C17 | C18 | C19 | 120.3° | 120.1° |
| C17 | C18 | H18 | 119.0° | 119.9° |
| C19 | C18 | H18 | 120.7° | 120.0° |
| C18 | C19 | C20 | 119.1° | 120.2° |
| C18 | C19 | C22 | 119.7° | 119.9° |
| C20 | C19 | C22 | 121.3° | 119.9° |
| C19 | C20 | C21 | 120.9° | 120.0° |
| C19 | C20 | H20 | 120.4° | 119.9° |
| C19 | C22 | H221 | 108.5° | 109.5° |
| C19 | C22 | H222 | 119.6° | 109.4° |
| C19 | C22 | H223 | 108.6° | 109.5° |
| C21 | C20 | H20 | 118.7° | 120.1° |
| C20 | C21 | H21 | 118.6° | 120.0° |
| H221 | C22 | H222 | 108.6° | 109.4° |
| H221 | C22 | H223 | 101.4° | 109.5° |
| H222 | C22 | H223 | 108.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11A | 125.2° | 120.0° |
| C2 | C1 | C6 | H12 | 125.3° | 120.1° |
| C2 | C1 | H11A | H12 | 116.4° | 120.0° |
| C1 | C2 | C3 | H21A | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.2° | 120.0° |
| C1 | C2 | H21A | H22 | 116.7° | 120.0° |
| C1 | C2 | C3 | C4 | 52.1° | 60.0° |
| C1 | C2 | C3 | H31 | 177.4° | 180.0° |
| C1 | C2 | C3 | H32 | 73.1° | 60.0° |
| C2 | C1 | C6 | C5 | 44.8° | 60.0° |
| C2 | C1 | C6 | C7 | 176.5° | 180.0° |
| C2 | C1 | C6 | H6 | 68.2° | 60.0° |
| C6 | C1 | H11A | H12 | 116.4° | 119.9° |
| C6 | C1 | C2 | C3 | 49.3° | 60.0° |
| C6 | C1 | C2 | H21A | 75.9° | 60.0° |
| C6 | C1 | C2 | H22 | 174.6° | 180.0° |
| C1 | C6 | C5 | C4 | 43.8° | 60.0° |
| C1 | C6 | C5 | C7 | 129.7° | 120.0° |
| C1 | C6 | C5 | H6 | 115.8° | 120.0° |
| C1 | C6 | C5 | H51 | 169.0° | 60.0° |
| C1 | C6 | C5 | H52 | 81.5° | 180.0° |
| C1 | C6 | C7 | H6 | 116.3° | 120.0° |
| C1 | C6 | C7 | C8 | 159.9° | 65.2° |
| C1 | C6 | C7 | H71 | 34.7° | 54.8° |
| C1 | C6 | C7 | H72 | 74.8° | 174.8° |
| H11A | C1 | C2 | C3 | 75.9° | 180.0° |
| H11A | C1 | C2 | H21A | 158.8° | 60.0° |
| H11A | C1 | C2 | H22 | 49.3° | 60.0° |
| H11A | C1 | C6 | C5 | 80.4° | 180.0° |
| H11A | C1 | C6 | C7 | 51.2° | 60.0° |
| H11A | C1 | C6 | H6 | 166.5° | 60.1° |
| H12 | C1 | C2 | C3 | 174.6° | 60.0° |
| H12 | C1 | C2 | H21A | 49.3° | 180.0° |
| H12 | C1 | C2 | H22 | 60.1° | 60.0° |
| H12 | C1 | C6 | C5 | 170.1° | 60.0° |
| H12 | C1 | C6 | C7 | 58.3° | 60.0° |
| H12 | C1 | C6 | H6 | 57.1° | 180.0° |
| C3 | C2 | H21A | H22 | 116.7° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 116.9° | 119.9° |
| C2 | C3 | C4 | C5 | 51.1° | 60.0° |
| C2 | C3 | C4 | H41 | 74.2° | 60.0° |
| C2 | C3 | C4 | H42 | 176.4° | 180.0° |
| H21A | C2 | C3 | C4 | 73.1° | 60.0° |
| H21A | C2 | C3 | H31 | 52.1° | 60.0° |
| H21A | C2 | C3 | H32 | 161.6° | 180.0° |
| H22 | C2 | C3 | C4 | 177.4° | 180.0° |
| H22 | C2 | C3 | H31 | 57.3° | 60.0° |
| H22 | C2 | C3 | H32 | 52.1° | 60.0° |
| C4 | C3 | H31 | H32 | 116.9° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H42 | 116.5° | 120.0° |
| C3 | C4 | C5 | C6 | 47.2° | 60.0° |
| C3 | C4 | C5 | H51 | 172.4° | 60.0° |
| C3 | C4 | C5 | H52 | 78.1° | 180.0° |
| H31 | C3 | C4 | C5 | 176.4° | 180.0° |
| H31 | C3 | C4 | H41 | 51.1° | 60.0° |
| H31 | C3 | C4 | H42 | 58.4° | 60.0° |
| H32 | C3 | C4 | C5 | 74.1° | 60.0° |
| H32 | C3 | C4 | H41 | 160.6° | 180.0° |
| H32 | C3 | C4 | H42 | 51.1° | 60.0° |
| C5 | C4 | H41 | H42 | 116.6° | 120.0° |
| C4 | C5 | C6 | H51 | 125.2° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 116.3° | 120.0° |
| C4 | C5 | C6 | C7 | 173.5° | NaN° |
| C4 | C5 | C6 | H6 | 72.0° | 60.0° |
| H41 | C4 | C5 | C6 | 78.1° | 60.0° |
| H41 | C4 | C5 | H51 | 47.2° | 180.0° |
| H41 | C4 | C5 | H52 | 156.7° | 60.0° |
| H42 | C4 | C5 | C6 | 172.4° | 180.0° |
| H42 | C4 | C5 | H51 | 62.3° | 60.0° |
| H42 | C4 | C5 | H52 | 47.2° | 60.0° |
| C6 | C5 | H51 | H52 | 116.3° | 120.1° |
| C5 | C6 | C7 | H6 | 112.7° | 120.0° |
| C5 | C6 | C7 | C8 | 29.0° | 174.8° |
| C5 | C6 | C7 | H71 | 96.3° | 65.2° |
| C5 | C6 | C7 | H72 | 154.2° | 54.8° |
| H51 | C5 | C6 | C7 | 61.2° | 60.0° |
| H51 | C5 | C6 | H6 | 53.3° | 180.0° |
| H52 | C5 | C6 | C7 | 48.3° | 60.0° |
| H52 | C5 | C6 | H6 | 162.7° | 60.0° |
| C6 | C7 | C8 | H71 | 125.3° | 120.0° |
| C6 | C7 | C8 | H72 | 125.3° | 120.0° |
| C6 | C7 | H71 | H72 | 115.6° | 120.0° |
| C6 | C7 | C8 | N9 | 115.5° | 65.4° |
| C6 | C7 | C8 | C10 | 125.9° | 174.6° |
| C6 | C7 | C8 | H8 | 8.8° | 54.6° |
| H6 | C6 | C7 | C8 | 83.7° | 54.8° |
| H6 | C6 | C7 | H71 | 151.0° | 174.9° |
| H6 | C6 | C7 | H72 | 41.5° | 65.2° |
| C8 | C7 | H71 | H72 | 115.6° | 120.0° |
| C7 | C8 | N9 | C10 | 120.9° | 120.0° |
| C7 | C8 | N9 | H8 | 122.2° | 119.9° |
| C7 | C8 | C10 | H8 | 122.8° | 119.9° |
| C7 | C8 | N9 | HN91 | 54.7° | 59.6° |
| C7 | C8 | N9 | HN92 | 180.0° | 54.1° |
| C7 | C8 | C10 | O11 | 150.1° | 55.0° |
| C7 | C8 | C10 | C12 | 84.5° | 175.0° |
| C7 | C8 | C10 | H10 | 36.8° | 65.0° |
| H71 | C7 | C8 | N9 | 119.2° | 174.6° |
| H71 | C7 | C8 | C10 | 0.6° | 54.6° |
| H71 | C7 | C8 | H8 | 116.5° | 65.4° |
| H72 | C7 | C8 | N9 | 9.8° | 54.7° |
| H72 | C7 | C8 | C10 | 108.9° | 65.4° |
| H72 | C7 | C8 | H8 | 134.1° | 174.6° |
| N9 | C8 | C10 | H8 | 124.8° | 120.0° |
| C8 | N9 | HN91 | HN92 | 116.9° | 113.7° |
| N9 | C8 | C10 | O11 | 37.7° | 65.0° |
| N9 | C8 | C10 | C12 | 163.1° | 55.0° |
| N9 | C8 | C10 | H10 | 75.6° | 175.0° |
| C10 | C8 | N9 | HN91 | 66.2° | 179.7° |
| C10 | C8 | N9 | HN92 | 59.1° | 65.9° |
| C8 | C10 | O11 | C12 | 120.4° | 120.0° |
| C8 | C10 | O11 | H10 | 119.0° | 120.1° |
| C8 | C10 | C12 | H10 | 119.9° | 120.1° |
| C8 | C10 | O11 | H11 | 180.0° | 59.9° |
| C8 | C10 | C12 | O13 | 65.2° | 115.0° |
| C8 | C10 | C12 | N14 | 114.9° | 65.0° |
| H8 | C8 | N9 | HN91 | 176.9° | 60.3° |
| H8 | C8 | N9 | HN92 | 57.8° | 174.1° |
| H8 | C8 | C10 | O11 | 87.1° | 175.0° |
| H8 | C8 | C10 | C12 | 38.3° | 65.0° |
| H8 | C8 | C10 | H10 | 159.6° | 55.0° |
| O11 | C10 | C12 | H10 | 113.4° | 119.9° |
| O11 | C10 | C12 | O13 | 168.1° | 5.0° |
| O11 | C10 | C12 | N14 | 11.7° | 175.0° |
| C12 | C10 | O11 | H11 | 59.6° | 60.1° |
| C10 | C12 | O13 | N14 | 179.8° | 180.0° |
| C10 | C12 | N14 | N15 | 180.0° | 180.0° |
| C10 | C12 | N14 | H14 | 0.0° | 0.1° |
| H10 | C10 | O11 | H11 | 61.0° | 180.0° |
| H10 | C10 | C12 | O13 | 54.7° | 125.0° |
| H10 | C10 | C12 | N14 | 125.2° | 55.1° |
| O13 | C12 | N14 | N15 | 0.2° | 0.0° |
| O13 | C12 | N14 | H14 | 179.8° | 180.0° |
| C12 | N14 | N15 | H14 | 180.0° | 180.0° |
| C12 | N14 | N15 | C16 | 59.6° | 180.0° |
| C12 | N14 | N15 | H15 | 175.2° | 0.0° |
| N14 | N15 | C16 | H15 | 125.3° | 180.0° |
| N14 | N15 | C16 | C17 | 156.2° | 0.0° |
| N14 | N15 | C16 | C21 | 23.8° | 179.9° |
| H14 | N14 | N15 | C16 | 120.4° | 0.0° |
| H14 | N14 | N15 | H15 | 4.8° | 180.0° |
| N15 | C16 | C17 | C21 | 180.0° | 179.9° |
| N15 | C16 | C17 | C18 | 180.0° | 179.7° |
| N15 | C16 | C17 | H17 | 0.0° | 0.0° |
| N15 | C16 | C21 | C20 | 180.0° | 180.0° |
| N15 | C16 | C21 | H21 | 0.0° | 0.1° |
| H15 | N15 | C16 | C17 | 78.5° | 180.0° |
| H15 | N15 | C16 | C21 | 101.4° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.1° | 0.5° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C17 | C16 | C21 | C20 | 0.0° | 0.1° |
| C17 | C16 | C21 | H21 | 180.0° | 179.9° |
| C21 | C16 | C17 | C18 | 0.0° | 0.2° |
| C21 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.1° | 0.1° |
| C16 | C21 | C20 | H21 | 180.0° | 179.9° |
| C16 | C21 | C20 | H20 | 179.9° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.5° |
| C17 | C18 | C19 | C20 | 0.1° | 0.5° |
| C17 | C18 | C19 | C22 | 180.0° | 179.7° |
| H17 | C17 | C18 | C19 | 180.0° | 179.7° |
| H17 | C17 | C18 | H18 | 0.0° | 0.3° |
| C18 | C19 | C20 | C22 | 179.9° | 179.8° |
| C18 | C19 | C20 | C21 | 0.2° | 0.2° |
| C18 | C19 | C20 | H20 | 179.9° | 179.8° |
| C18 | C19 | C22 | H221 | 54.7° | 90.2° |
| C18 | C19 | C22 | H222 | 180.0° | 29.7° |
| C18 | C19 | C22 | H223 | 54.7° | 149.7° |
| H18 | C18 | C19 | C20 | 179.9° | 180.0° |
| H18 | C18 | C19 | C22 | 0.0° | 0.2° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C19 | C22 | H221 | 125.1° | 90.0° |
| C20 | C19 | C22 | H222 | 0.1° | 150.1° |
| C20 | C19 | C22 | H223 | 125.4° | 30.1° |
| C22 | C19 | C20 | C21 | 180.0° | 180.0° |
| C22 | C19 | C20 | H20 | 0.0° | 0.0° |
| C19 | C22 | H221 | H222 | 131.5° | 119.9° |
| C19 | C22 | H221 | H223 | 114.2° | 120.0° |
| C19 | C22 | H222 | H223 | 125.3° | 120.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| H221 | C22 | H222 | H223 | 109.5° | 120.1° |
