685
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | C4 | sing | 1.53Å | 1.47Å | |
| C2 | N6 | sing | 1.46Å | 1.42Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O5 | C4 | sing | 1.43Å | 1.40Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| N6 | C7 | sing | 1.35Å | 1.27Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| O8 | C7 | doub | 1.22Å | 1.12Å | |
| C7 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C13 | doub | 1.37Å | 1.34Å | Aromatic |
| C9 | S10 | sing | 1.76Å | 1.69Å | Aromatic |
| S10 | C11 | sing | 1.71Å | 1.58Å | Aromatic |
| N12 | C11 | doub | 1.30Å | 1.23Å | Aromatic |
| C11 | C15 | sing | 1.48Å | 1.41Å | Aromatic |
| C13 | N12 | sing | 1.31Å | 1.20Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.47Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | N29 | doub | 1.33Å | 1.28Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.34Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.33Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | N18 | sing | 1.32Å | 1.27Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | N18 | doub | 1.33Å | 1.24Å | Aromatic |
| N29 | C19 | sing | 1.32Å | 1.28Å | Aromatic |
| C19 | N20 | sing | 1.38Å | 1.33Å | |
| C21 | N20 | sing | 1.40Å | 1.36Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| C22 | C21 | doub | 1.39Å | 1.35Å | Aromatic |
| C21 | C28 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.51Å | 1.48Å | |
| C23 | C25 | doub | 1.38Å | 1.35Å | Aromatic |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.38Å | 1.35Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.51Å | 1.49Å | |
| C26 | C28 | doub | 1.38Å | 1.36Å | Aromatic |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C4 | 101.1° | 109.5° |
| C1 | C2 | N6 | 113.6° | 109.5° |
| C1 | C2 | H2 | 113.1° | 109.4° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C4 | C2 | N6 | 111.5° | 109.5° |
| C4 | C2 | H2 | 115.1° | 109.5° |
| C2 | C4 | O5 | 92.6° | 109.5° |
| C2 | C4 | H4 | 115.5° | 109.5° |
| C2 | C4 | H4A | 118.7° | 109.5° |
| N6 | C2 | H2 | 103.0° | 109.4° |
| C2 | N6 | C7 | 122.2° | 120.0° |
| C2 | N6 | HN6 | 118.9° | 120.0° |
| O5 | C4 | H4 | 115.6° | 109.5° |
| O5 | C4 | H4A | 118.7° | 109.4° |
| C4 | O5 | HO5 | 109.5° | 114.0° |
| H4 | C4 | H4A | 97.3° | 109.5° |
| C7 | N6 | HN6 | 118.9° | 120.0° |
| N6 | C7 | O8 | 115.2° | 120.0° |
| N6 | C7 | C9 | 119.4° | 120.0° |
| O8 | C7 | C9 | 125.4° | 120.1° |
| C7 | C9 | C13 | 129.0° | 126.1° |
| C7 | C9 | S10 | 125.9° | 126.2° |
| C13 | C9 | S10 | 105.1° | 107.7° |
| C9 | C13 | N12 | 112.4° | 114.0° |
| C9 | C13 | C14 | 127.4° | 123.0° |
| C9 | S10 | C11 | 92.4° | 90.4° |
| S10 | C11 | N12 | 108.9° | 110.5° |
| S10 | C11 | C15 | 125.6° | 124.8° |
| N12 | C11 | C15 | 125.3° | 124.8° |
| C11 | N12 | C13 | 121.0° | 117.3° |
| C11 | C15 | N29 | 117.7° | 120.5° |
| C11 | C15 | C16 | 123.0° | 120.5° |
| N12 | C13 | C14 | 120.2° | 122.9° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.4° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.4° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| N29 | C15 | C16 | 118.8° | 119.0° |
| C15 | N29 | C19 | 122.0° | 120.6° |
| C15 | C16 | C17 | 114.5° | 118.4° |
| C15 | C16 | H16 | 122.8° | 120.8° |
| C17 | C16 | H16 | 122.8° | 120.8° |
| C16 | C17 | N18 | 124.4° | 119.3° |
| C16 | C17 | H17 | 117.8° | 120.4° |
| N18 | C17 | H17 | 117.8° | 120.3° |
| C17 | N18 | C19 | 118.2° | 121.0° |
| N18 | C19 | N29 | 121.7° | 121.7° |
| N18 | C19 | N20 | 117.8° | 119.1° |
| N29 | C19 | N20 | 120.5° | 119.1° |
| C19 | N20 | C21 | 127.5° | 120.0° |
| C19 | N20 | HN20 | 116.3° | 120.0° |
| C21 | N20 | HN20 | 116.2° | 120.0° |
| N20 | C21 | C22 | 124.6° | 120.1° |
| N20 | C21 | C28 | 116.2° | 120.1° |
| C22 | C21 | C28 | 119.2° | 119.8° |
| C21 | C22 | C23 | 119.4° | 119.9° |
| C21 | C22 | H22 | 120.3° | 120.0° |
| C21 | C28 | C26 | 120.8° | 119.9° |
| C21 | C28 | H28 | 119.6° | 120.0° |
| C23 | C22 | H22 | 120.3° | 120.0° |
| C22 | C23 | C24 | 124.0° | 120.0° |
| C22 | C23 | C25 | 120.7° | 120.1° |
| C24 | C23 | C25 | 115.3° | 120.0° |
| C23 | C24 | H24 | 109.5° | 109.4° |
| C23 | C24 | H24A | 109.5° | 109.5° |
| C23 | C24 | H24B | 109.5° | 109.5° |
| C23 | C25 | C26 | 119.9° | 120.1° |
| C23 | C25 | H25 | 120.1° | 119.9° |
| H24 | C24 | H24A | 109.4° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| C26 | C25 | H25 | 120.1° | 119.9° |
| C25 | C26 | C27 | 118.6° | 120.0° |
| C25 | C26 | C28 | 120.1° | 120.1° |
| C27 | C26 | C28 | 121.3° | 120.0° |
| C26 | C27 | H27 | 109.5° | 109.4° |
| C26 | C27 | H27A | 109.5° | 109.5° |
| C26 | C27 | H27B | 109.5° | 109.5° |
| C26 | C28 | H28 | 119.6° | 120.0° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.4° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | C2 | C4 | N6 | 121.0° | 120.1° |
| C1 | C2 | C4 | H2 | 122.2° | 120.0° |
| C1 | C2 | N6 | H2 | 122.6° | 119.9° |
| C1 | C2 | C4 | O5 | 76.1° | 55.0° |
| C1 | C2 | C4 | H4 | 43.9° | 175.0° |
| C1 | C2 | C4 | H4A | 158.9° | 64.9° |
| C1 | C2 | N6 | C7 | 131.7° | 84.9° |
| C1 | C2 | N6 | HN6 | 48.4° | 95.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C4 | 115.3° | 60.0° |
| H1 | C1 | C2 | N6 | 125.1° | 60.0° |
| H1 | C1 | C2 | H2 | 8.2° | 180.0° |
| H1A | C1 | C2 | C4 | 124.6° | 59.9° |
| H1A | C1 | C2 | N6 | 5.1° | 180.0° |
| H1A | C1 | C2 | H2 | 111.8° | 60.1° |
| H1B | C1 | C2 | C4 | 4.6° | 180.0° |
| H1B | C1 | C2 | N6 | 115.0° | 59.9° |
| H1B | C1 | C2 | H2 | 128.2° | 60.0° |
| C4 | C2 | N6 | H2 | 123.9° | 120.0° |
| C2 | C4 | O5 | H4 | 120.0° | 120.1° |
| C2 | C4 | O5 | H4A | 125.0° | 119.9° |
| C2 | C4 | H4 | H4A | 126.7° | 120.0° |
| C2 | C4 | O5 | HO5 | 25.7° | 180.0° |
| C4 | C2 | N6 | C7 | 114.9° | 155.0° |
| C4 | C2 | N6 | HN6 | 65.1° | 25.1° |
| N6 | C2 | C4 | O5 | 162.9° | 65.1° |
| N6 | C2 | C4 | H4 | 77.1° | 55.0° |
| N6 | C2 | C4 | H4A | 37.9° | 175.0° |
| C2 | N6 | C7 | HN6 | 180.0° | 179.9° |
| C2 | N6 | C7 | O8 | 2.5° | 0.1° |
| C2 | N6 | C7 | C9 | 179.4° | 180.0° |
| H2 | C2 | C4 | O5 | 46.1° | 175.0° |
| H2 | C2 | C4 | H4 | 166.1° | 65.0° |
| H2 | C2 | C4 | H4A | 78.9° | 55.1° |
| H2 | C2 | N6 | C7 | 9.0° | 35.0° |
| H2 | C2 | N6 | HN6 | 171.0° | 145.1° |
| O5 | C4 | H4 | H4A | 126.7° | 119.9° |
| H4 | C4 | O5 | HO5 | 94.3° | 59.9° |
| H4A | C4 | O5 | HO5 | 150.7° | 60.1° |
| N6 | C7 | O8 | C9 | 176.7° | 180.0° |
| N6 | C7 | C9 | C13 | 135.1° | 179.9° |
| N6 | C7 | C9 | S10 | 43.4° | 0.3° |
| HN6 | N6 | C7 | O8 | 177.5° | 180.0° |
| HN6 | N6 | C7 | C9 | 0.6° | 0.1° |
| O8 | C7 | C9 | C13 | 41.5° | 0.0° |
| O8 | C7 | C9 | S10 | 140.0° | 179.7° |
| C7 | C9 | C13 | S10 | 178.7° | 179.8° |
| C7 | C9 | S10 | C11 | 179.7° | 180.0° |
| C7 | C9 | C13 | N12 | 177.8° | 179.8° |
| C7 | C9 | C13 | C14 | 1.3° | 0.1° |
| C13 | C9 | S10 | C11 | 0.9° | 0.2° |
| C9 | C13 | N12 | C11 | 3.2° | 0.5° |
| C9 | C13 | N12 | C14 | 179.2° | 179.8° |
| C9 | C13 | C14 | H14 | 41.7° | 90.0° |
| C9 | C13 | C14 | H14A | 78.3° | 149.9° |
| C9 | C13 | C14 | H14B | 161.7° | 29.9° |
| C9 | S10 | C11 | N12 | 2.5° | 0.0° |
| C9 | S10 | C11 | C15 | 177.5° | 180.0° |
| S10 | C9 | C13 | N12 | 0.9° | 0.5° |
| S10 | C9 | C13 | C14 | 180.0° | 179.7° |
| S10 | C11 | N12 | C15 | 175.1° | 180.0° |
| S10 | C11 | N12 | C13 | 3.9° | 0.3° |
| S10 | C11 | C15 | N29 | 12.2° | 0.0° |
| S10 | C11 | C15 | C16 | 175.4° | 179.7° |
| C11 | N12 | C13 | C14 | 177.6° | 179.7° |
| N12 | C11 | C15 | N29 | 162.0° | 179.9° |
| N12 | C11 | C15 | C16 | 10.4° | 0.2° |
| C15 | C11 | N12 | C13 | 179.0° | 179.7° |
| C11 | C15 | N29 | C16 | 172.7° | 179.7° |
| C11 | C15 | C16 | C17 | 176.4° | 180.0° |
| C11 | C15 | C16 | H16 | 3.5° | 0.0° |
| C11 | C15 | N29 | C19 | 177.2° | 179.7° |
| N12 | C13 | C14 | H14 | 139.2° | 89.8° |
| N12 | C13 | C14 | H14A | 100.8° | 30.2° |
| N12 | C13 | C14 | H14B | 19.2° | 150.2° |
| C13 | C14 | H14 | H14A | 120.0° | 120.1° |
| C13 | C14 | H14 | H14B | 120.0° | 119.9° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| N29 | C15 | C16 | C17 | 4.1° | 0.3° |
| N29 | C15 | C16 | H16 | 175.9° | 179.7° |
| C15 | N29 | C19 | N18 | 0.0° | 0.7° |
| C15 | N29 | C19 | N20 | 178.7° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | N18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | C15 | N29 | C19 | 4.5° | 0.6° |
| C16 | C17 | N18 | H17 | 180.0° | 179.9° |
| C16 | C17 | N18 | C19 | 4.8° | 0.0° |
| H16 | C16 | C17 | N18 | 179.6° | 180.0° |
| H16 | C16 | C17 | H17 | 0.4° | 0.0° |
| C17 | N18 | C19 | N29 | 4.6° | 0.3° |
| C17 | N18 | C19 | N20 | 176.6° | 180.0° |
| H17 | C17 | N18 | C19 | 175.2° | 180.0° |
| N18 | C19 | N29 | N20 | 178.7° | 179.6° |
| N18 | C19 | N20 | C21 | 175.0° | 5.6° |
| N18 | C19 | N20 | HN20 | 5.0° | 174.5° |
| N29 | C19 | N20 | C21 | 6.2° | 174.1° |
| N29 | C19 | N20 | HN20 | 173.8° | 5.9° |
| C19 | N20 | C21 | HN20 | 180.0° | 179.9° |
| C19 | N20 | C21 | C22 | 6.5° | 39.1° |
| C19 | N20 | C21 | C28 | 174.1° | 141.1° |
| N20 | C21 | C22 | C28 | 179.4° | 179.8° |
| N20 | C21 | C22 | C23 | 179.2° | 180.0° |
| N20 | C21 | C22 | H22 | 0.8° | 0.1° |
| N20 | C21 | C28 | C26 | 179.1° | 179.7° |
| N20 | C21 | C28 | H28 | 0.9° | 0.1° |
| HN20 | N20 | C21 | C22 | 173.5° | 140.8° |
| HN20 | N20 | C21 | C28 | 5.9° | 39.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 178.1° | 180.0° |
| C21 | C22 | C23 | C25 | 2.9° | 0.1° |
| C22 | C21 | C28 | C26 | 0.3° | 0.5° |
| C22 | C21 | C28 | H28 | 179.7° | 179.8° |
| C28 | C21 | C22 | C23 | 1.4° | 0.2° |
| C28 | C21 | C22 | H22 | 178.6° | 179.7° |
| C21 | C28 | C26 | C25 | 0.5° | 0.5° |
| C21 | C28 | C26 | C27 | 178.2° | 179.7° |
| C21 | C28 | C26 | H28 | 180.0° | 179.8° |
| C22 | C23 | C24 | C25 | 179.0° | 179.9° |
| C22 | C23 | C24 | H24 | 109.4° | 90.1° |
| C22 | C23 | C24 | H24A | 130.6° | 150.0° |
| C22 | C23 | C24 | H24B | 10.6° | 30.0° |
| C22 | C23 | C25 | C26 | 2.7° | 0.1° |
| C22 | C23 | C25 | H25 | 177.3° | 180.0° |
| H22 | C22 | C23 | C24 | 1.9° | 0.1° |
| H22 | C22 | C23 | C25 | 177.1° | 180.0° |
| C23 | C24 | H24 | H24A | 120.0° | 119.9° |
| C23 | C24 | H24 | H24B | 120.0° | 120.0° |
| C23 | C24 | H24A | H24B | 120.0° | 120.0° |
| C24 | C23 | C25 | C26 | 178.2° | 180.0° |
| C24 | C23 | C25 | H25 | 1.8° | 0.1° |
| C25 | C23 | C24 | H24 | 69.6° | 90.0° |
| C25 | C23 | C24 | H24A | 50.3° | 29.9° |
| C25 | C23 | C24 | H24B | 170.4° | 150.0° |
| C23 | C25 | C26 | H25 | 180.0° | 179.9° |
| C23 | C25 | C26 | C27 | 176.8° | 180.0° |
| C23 | C25 | C26 | C28 | 1.0° | 0.2° |
| H24 | C24 | H24A | H24B | 120.0° | 120.1° |
| C25 | C26 | C27 | C28 | 177.7° | 179.8° |
| C25 | C26 | C27 | H27 | 22.9° | 90.0° |
| C25 | C26 | C27 | H27A | 142.9° | 150.0° |
| C25 | C26 | C27 | H27B | 97.1° | 29.9° |
| C25 | C26 | C28 | H28 | 179.5° | 179.7° |
| H25 | C25 | C26 | C27 | 3.2° | 0.0° |
| H25 | C25 | C26 | C28 | 179.0° | 179.7° |
| C26 | C27 | H27 | H27A | 120.0° | 120.0° |
| C26 | C27 | H27 | H27B | 120.0° | 120.0° |
| C26 | C27 | H27A | H27B | 120.0° | 120.0° |
| C27 | C26 | C28 | H28 | 1.8° | 0.0° |
| C28 | C26 | C27 | H27 | 159.4° | 89.7° |
| C28 | C26 | C27 | H27A | 39.3° | 30.3° |
| C28 | C26 | C27 | H27B | 80.7° | 150.3° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
