AO1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H11A | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| C2 | S3 | sing | 1.81Å | 1.81Å | |
| C2 | H21A | sing | 1.09Å | 1.12Å | |
| C2 | H22A | sing | 1.09Å | 1.11Å | |
| S3 | C4 | sing | 1.81Å | 1.74Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | C8 | sing | 1.53Å | 1.56Å | |
| C6 | N7 | sing | 1.47Å | 1.47Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | O24 | sing | 1.43Å | 1.38Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| C9 | N10 | sing | 1.35Å | 1.36Å | |
| C9 | O13 | doub | 1.21Å | 1.23Å | |
| N10 | C11 | sing | 1.47Å | 1.46Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C11 | C12 | sing | 1.51Å | 1.56Å | |
| C11 | C14 | sing | 1.53Å | 1.55Å | |
| C11 | H11 | sing | 1.09Å | 1.12Å | |
| C12 | C15 | sing | 1.36Å | 1.48Å | Aromatic |
| C12 | C19 | doub | 1.40Å | 1.50Å | Aromatic |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | doub | 1.39Å | 1.45Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.36Å | 1.45Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.41Å | 1.46Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.42Å | 1.52Å | Aromatic |
| C18 | C20 | sing | 1.41Å | 1.44Å | Aromatic |
| C19 | C23 | sing | 1.41Å | 1.50Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.47Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.39Å | 1.47Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | doub | 1.36Å | 1.45Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| N7 | HN71 | sing | 1.01Å | 1.02Å | |
| N7 | HN72 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11A | 111.8° | 109.5° |
| C2 | C1 | H12 | 110.5° | 109.5° |
| C2 | C1 | H13 | 111.9° | 109.5° |
| C1 | C2 | S3 | 110.4° | 109.5° |
| C1 | C2 | H21A | 111.9° | 109.5° |
| C1 | C2 | H22A | 111.8° | 109.5° |
| H11A | C1 | H12 | 111.9° | 109.5° |
| H11A | C1 | H13 | 98.5° | 109.5° |
| H12 | C1 | H13 | 111.8° | 109.5° |
| S3 | C2 | H21A | 111.9° | 109.5° |
| S3 | C2 | H22A | 111.9° | 109.4° |
| C2 | S3 | C4 | 97.3° | 100.0° |
| H21A | C2 | H22A | 98.5° | 109.6° |
| S3 | C4 | C5 | 108.5° | 109.5° |
| S3 | C4 | H41 | 112.6° | 109.5° |
| S3 | C4 | H42 | 112.5° | 109.5° |
| C5 | C4 | H41 | 112.5° | 109.5° |
| C5 | C4 | H42 | 112.6° | 109.5° |
| C4 | C5 | C6 | 110.7° | 109.4° |
| C4 | C5 | H51 | 111.7° | 109.5° |
| C4 | C5 | H52 | 111.7° | 109.5° |
| H41 | C4 | H42 | 97.9° | 109.5° |
| C6 | C5 | H51 | 111.8° | 109.5° |
| C6 | C5 | H52 | 111.7° | 109.5° |
| C5 | C6 | C8 | 111.1° | 109.5° |
| C5 | C6 | N7 | 110.6° | 109.5° |
| C5 | C6 | H6 | 107.4° | 109.5° |
| H51 | C5 | H52 | 98.7° | 109.5° |
| C8 | C6 | N7 | 108.9° | 109.4° |
| C8 | C6 | H6 | 109.2° | 109.5° |
| C6 | C8 | C9 | 115.5° | 109.5° |
| C6 | C8 | O24 | 108.7° | 109.5° |
| C6 | C8 | H8 | 104.8° | 109.5° |
| N7 | C6 | H6 | 109.7° | 109.5° |
| C6 | N7 | HN71 | 111.8° | 106.7° |
| C6 | N7 | HN72 | 110.5° | 106.7° |
| C9 | C8 | O24 | 106.2° | 109.5° |
| C9 | C8 | H8 | 107.4° | 109.4° |
| C8 | C9 | N10 | 112.9° | 120.0° |
| C8 | C9 | O13 | 123.9° | 120.0° |
| O24 | C8 | H8 | 114.4° | 109.4° |
| C8 | O24 | H24 | 108.7° | 106.8° |
| N10 | C9 | O13 | 123.3° | 120.0° |
| C9 | N10 | C11 | 121.5° | 120.0° |
| C9 | N10 | H10 | 115.6° | 120.0° |
| C11 | N10 | H10 | 123.0° | 120.0° |
| N10 | C11 | C12 | 115.7° | 109.5° |
| N10 | C11 | C14 | 108.5° | 109.5° |
| N10 | C11 | H11 | 106.3° | 109.5° |
| C12 | C11 | C14 | 110.7° | 109.5° |
| C12 | C11 | H11 | 103.8° | 109.5° |
| C11 | C12 | C15 | 120.2° | 120.2° |
| C11 | C12 | C19 | 121.3° | 120.2° |
| C14 | C11 | H11 | 111.7° | 109.5° |
| C11 | C14 | H141 | 112.6° | 109.4° |
| C11 | C14 | H142 | 108.5° | 109.5° |
| C11 | C14 | H143 | 112.6° | 109.4° |
| C15 | C12 | C19 | 118.5° | 119.7° |
| C12 | C15 | C16 | 122.2° | 121.0° |
| C12 | C15 | H15 | 120.1° | 119.6° |
| C12 | C19 | C18 | 118.0° | 119.4° |
| C12 | C19 | C23 | 123.3° | 121.3° |
| H141 | C14 | H142 | 112.6° | 109.5° |
| H141 | C14 | H143 | 97.9° | 109.5° |
| H142 | C14 | H143 | 112.6° | 109.5° |
| C16 | C15 | H15 | 117.7° | 119.5° |
| C15 | C16 | C17 | 120.6° | 121.0° |
| C15 | C16 | H16 | 119.5° | 119.5° |
| C17 | C16 | H16 | 119.8° | 119.5° |
| C16 | C17 | C18 | 119.8° | 119.6° |
| C16 | C17 | H17 | 119.7° | 120.2° |
| C18 | C17 | H17 | 120.5° | 120.2° |
| C17 | C18 | C19 | 120.9° | 119.4° |
| C17 | C18 | C20 | 119.4° | 121.3° |
| C19 | C18 | C20 | 119.7° | 119.4° |
| C18 | C19 | C23 | 118.7° | 119.3° |
| C18 | C20 | C21 | 120.6° | 119.6° |
| C18 | C20 | H20 | 118.7° | 120.2° |
| C19 | C23 | C22 | 119.7° | 119.7° |
| C19 | C23 | H23 | 121.7° | 120.1° |
| C21 | C20 | H20 | 120.6° | 120.2° |
| C20 | C21 | C22 | 120.6° | 121.0° |
| C20 | C21 | H21 | 119.7° | 119.5° |
| C22 | C21 | H21 | 119.8° | 119.5° |
| C21 | C22 | C23 | 120.7° | 121.0° |
| C21 | C22 | H22 | 120.2° | 119.5° |
| C23 | C22 | H22 | 119.1° | 119.5° |
| C22 | C23 | H23 | 118.7° | 120.2° |
| HN71 | N7 | HN72 | 111.8° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11A | H12 | 124.5° | 120.0° |
| C2 | C1 | H11A | H13 | 117.7° | 120.0° |
| C2 | C1 | H12 | H13 | 125.3° | 120.0° |
| C1 | C2 | S3 | H21A | 125.3° | 120.0° |
| C1 | C2 | S3 | H22A | 125.3° | 120.0° |
| C1 | C2 | H21A | H22A | 117.7° | 120.0° |
| C1 | C2 | S3 | C4 | 110.3° | 180.0° |
| H11A | C1 | H12 | H13 | 109.4° | 120.0° |
| H11A | C1 | C2 | S3 | 54.7° | 60.0° |
| H11A | C1 | C2 | H21A | 70.6° | 180.0° |
| H11A | C1 | C2 | H22A | 180.0° | 60.0° |
| H12 | C1 | C2 | S3 | 180.0° | 180.0° |
| H12 | C1 | C2 | H21A | 54.7° | 60.0° |
| H12 | C1 | C2 | H22A | 54.7° | 60.1° |
| H13 | C1 | C2 | S3 | 54.7° | 60.0° |
| H13 | C1 | C2 | H21A | 180.0° | 60.0° |
| H13 | C1 | C2 | H22A | 70.6° | 179.9° |
| S3 | C2 | H21A | H22A | 117.8° | 120.0° |
| C2 | S3 | C4 | C5 | 124.8° | 180.0° |
| C2 | S3 | C4 | H41 | 110.0° | 60.0° |
| C2 | S3 | C4 | H42 | 0.5° | 60.0° |
| H21A | C2 | S3 | C4 | 124.4° | 60.0° |
| H22A | C2 | S3 | C4 | 15.0° | 60.0° |
| S3 | C4 | C5 | H41 | 125.3° | 120.0° |
| S3 | C4 | C5 | H42 | 125.2° | 120.0° |
| S3 | C4 | H41 | H42 | 118.5° | 120.0° |
| S3 | C4 | C5 | C6 | 135.1° | 180.0° |
| S3 | C4 | C5 | H51 | 99.6° | 60.0° |
| S3 | C4 | C5 | H52 | 9.9° | 60.0° |
| C5 | C4 | H41 | H42 | 118.5° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.2° | 120.0° |
| C4 | C5 | H51 | H52 | 117.6° | 120.0° |
| C4 | C5 | C6 | C8 | 138.4° | 175.0° |
| C4 | C5 | C6 | N7 | 17.4° | 65.0° |
| C4 | C5 | C6 | H6 | 102.2° | 55.0° |
| H41 | C4 | C5 | C6 | 9.8° | 60.0° |
| H41 | C4 | C5 | H51 | 135.1° | 180.0° |
| H41 | C4 | C5 | H52 | 115.4° | 60.0° |
| H42 | C4 | C5 | C6 | 99.6° | 60.0° |
| H42 | C4 | C5 | H51 | 25.6° | 60.0° |
| H42 | C4 | C5 | H52 | 135.1° | 180.0° |
| C6 | C5 | H51 | H52 | 117.7° | 120.0° |
| C5 | C6 | C8 | N7 | 122.0° | 120.0° |
| C5 | C6 | C8 | H6 | 118.3° | 120.1° |
| C5 | C6 | N7 | H6 | 118.3° | 120.1° |
| C5 | C6 | C8 | C9 | 55.7° | 180.0° |
| C5 | C6 | C8 | O24 | 174.9° | 60.0° |
| C5 | C6 | C8 | H8 | 62.3° | 60.0° |
| C5 | C6 | N7 | HN71 | 54.7° | 59.9° |
| C5 | C6 | N7 | HN72 | 180.0° | 53.8° |
| H51 | C5 | C6 | C8 | 13.1° | 55.0° |
| H51 | C5 | C6 | N7 | 107.8° | 175.0° |
| H51 | C5 | C6 | H6 | 132.5° | 65.0° |
| H52 | C5 | C6 | C8 | 96.3° | 65.0° |
| H52 | C5 | C6 | N7 | 142.7° | 54.9° |
| H52 | C5 | C6 | H6 | 23.0° | 175.0° |
| C8 | C6 | N7 | H6 | 119.4° | 120.0° |
| C6 | C8 | C9 | O24 | 120.6° | 120.0° |
| C6 | C8 | C9 | H8 | 116.6° | 120.0° |
| C6 | C8 | O24 | H8 | 116.8° | 120.0° |
| C6 | C8 | C9 | N10 | 130.0° | 65.0° |
| C6 | C8 | C9 | O13 | 50.6° | 115.0° |
| C6 | C8 | O24 | H24 | 180.0° | 60.0° |
| C8 | C6 | N7 | HN71 | 177.0° | 60.0° |
| C8 | C6 | N7 | HN72 | 57.7° | 173.8° |
| N7 | C6 | C8 | C9 | 66.3° | 60.0° |
| N7 | C6 | C8 | O24 | 52.9° | 180.0° |
| N7 | C6 | C8 | H8 | 175.7° | 60.0° |
| C6 | N7 | HN71 | HN72 | 124.6° | 113.7° |
| H6 | C6 | C8 | C9 | 174.0° | 60.0° |
| H6 | C6 | C8 | O24 | 66.8° | 60.1° |
| H6 | C6 | C8 | H8 | 56.0° | 180.0° |
| H6 | C6 | N7 | HN71 | 63.6° | 180.0° |
| H6 | C6 | N7 | HN72 | 61.7° | 66.2° |
| C9 | C8 | O24 | H8 | 118.3° | 119.9° |
| C8 | C9 | N10 | O13 | 179.3° | 180.0° |
| C8 | C9 | N10 | C11 | 179.3° | 180.0° |
| C8 | C9 | N10 | H10 | 0.7° | 0.0° |
| C9 | C8 | O24 | H24 | 55.1° | 60.1° |
| O24 | C8 | C9 | N10 | 109.4° | 175.0° |
| O24 | C8 | C9 | O13 | 69.9° | 5.0° |
| H8 | C8 | C9 | N10 | 13.5° | 55.0° |
| H8 | C8 | C9 | O13 | 167.2° | 125.0° |
| H8 | C8 | O24 | H24 | 63.2° | 180.0° |
| C9 | N10 | C11 | H10 | 180.0° | 180.0° |
| C9 | N10 | C11 | C12 | 74.9° | 152.7° |
| C9 | N10 | C11 | C14 | 160.0° | 87.3° |
| C9 | N10 | C11 | H11 | 39.7° | 32.7° |
| O13 | C9 | N10 | C11 | 0.0° | 0.0° |
| O13 | C9 | N10 | H10 | 180.0° | 180.0° |
| N10 | C11 | C12 | C14 | 123.9° | 120.0° |
| N10 | C11 | C12 | H11 | 116.0° | 120.0° |
| N10 | C11 | C14 | H11 | 116.8° | 120.0° |
| N10 | C11 | C12 | C15 | 37.1° | 27.1° |
| N10 | C11 | C12 | C19 | 142.9° | 152.6° |
| N10 | C11 | C14 | H141 | 54.7° | 180.0° |
| N10 | C11 | C14 | H142 | 180.0° | 60.0° |
| N10 | C11 | C14 | H143 | 54.8° | 60.0° |
| H10 | N10 | C11 | C12 | 105.1° | 27.2° |
| H10 | N10 | C11 | C14 | 20.0° | 92.8° |
| H10 | N10 | C11 | H11 | 140.3° | 147.2° |
| C12 | C11 | C14 | H11 | 115.2° | 120.0° |
| C11 | C12 | C15 | C19 | 180.0° | 179.7° |
| C12 | C11 | C14 | H141 | 73.2° | 60.0° |
| C12 | C11 | C14 | H142 | 52.0° | 180.0° |
| C12 | C11 | C14 | H143 | 177.3° | 60.0° |
| C11 | C12 | C15 | C16 | 180.0° | 180.0° |
| C11 | C12 | C15 | H15 | 0.0° | 0.1° |
| C11 | C12 | C19 | C18 | 180.0° | 179.8° |
| C11 | C12 | C19 | C23 | 0.1° | 0.5° |
| C14 | C11 | C12 | C15 | 86.8° | 93.0° |
| C14 | C11 | C12 | C19 | 93.2° | 87.3° |
| C11 | C14 | H141 | H142 | 123.0° | 120.0° |
| C11 | C14 | H141 | H143 | 118.5° | 119.9° |
| C11 | C14 | H142 | H143 | 125.3° | 120.0° |
| H11 | C11 | C12 | C15 | 153.1° | 147.1° |
| H11 | C11 | C12 | C19 | 26.9° | 32.6° |
| H11 | C11 | C14 | H141 | 171.6° | 60.0° |
| H11 | C11 | C14 | H142 | 63.2° | 60.0° |
| H11 | C11 | C14 | H143 | 62.1° | 180.0° |
| C12 | C15 | C16 | H15 | 180.0° | 179.9° |
| C12 | C15 | C16 | C17 | 0.0° | 0.0° |
| C12 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C12 | C19 | C18 | 0.0° | 0.5° |
| C15 | C12 | C19 | C23 | 179.9° | 179.8° |
| C19 | C12 | C15 | C16 | 0.0° | 0.3° |
| C19 | C12 | C15 | H15 | 180.0° | 179.8° |
| C12 | C19 | C18 | C17 | 0.0° | 0.5° |
| C12 | C19 | C18 | C23 | 179.9° | 179.3° |
| C12 | C19 | C18 | C20 | 179.9° | 179.7° |
| C12 | C19 | C23 | C22 | 179.8° | 179.7° |
| C12 | C19 | C23 | H23 | 0.2° | 0.4° |
| H141 | C14 | H142 | H143 | 109.5° | 120.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| H15 | C15 | C16 | C17 | 180.0° | 180.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.2° |
| C16 | C17 | C18 | C20 | 179.9° | 180.0° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| C17 | C18 | C19 | C20 | 180.0° | 179.8° |
| C17 | C18 | C19 | C23 | 180.0° | 179.7° |
| C17 | C18 | C20 | C21 | 179.9° | 180.0° |
| C17 | C18 | C20 | H20 | 0.1° | 0.0° |
| H17 | C17 | C18 | C19 | 179.9° | 179.8° |
| H17 | C17 | C18 | C20 | 0.1° | 0.1° |
| C19 | C18 | C20 | C21 | 0.0° | 0.2° |
| C19 | C18 | C20 | H20 | 180.0° | 179.8° |
| C18 | C19 | C23 | C22 | 0.1° | 0.5° |
| C18 | C19 | C23 | H23 | 179.9° | 179.7° |
| C20 | C18 | C19 | C23 | 0.0° | 0.4° |
| C18 | C20 | C21 | H20 | 180.0° | 180.0° |
| C18 | C20 | C21 | C22 | 0.0° | 0.0° |
| C18 | C20 | C21 | H21 | 180.0° | 180.0° |
| C19 | C23 | C22 | C21 | 0.1° | 0.3° |
| C19 | C23 | C22 | H23 | 180.0° | 179.9° |
| C19 | C23 | C22 | H22 | 179.9° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| H20 | C20 | C21 | C22 | 180.0° | 180.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H23 | 179.9° | 179.9° |
| H21 | C21 | C22 | C23 | 179.9° | 180.0° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
