819
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | O3 | sing | 1.45Å | 1.45Å | |
| O3 | C4 | sing | 1.35Å | 1.38Å | |
| C4 | O5 | doub | 1.22Å | 1.24Å | |
| C4 | N6 | sing | 1.35Å | 1.34Å | |
| N6 | C8 | sing | 1.46Å | 1.48Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | N15 | sing | 1.40Å | 1.37Å | Aromatic |
| N15 | C16 | sing | 1.37Å | 1.32Å | Aromatic |
| N15 | C21 | sing | 1.38Å | 1.35Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.74Å | |
| C16 | N18 | doub | 1.31Å | 1.33Å | Aromatic |
| N18 | N20 | sing | 1.29Å | 1.26Å | Aromatic |
| N20 | C21 | doub | 1.31Å | 1.35Å | Aromatic |
| C21 | C22 | sing | 1.48Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C22 | C32 | sing | 1.40Å | 1.42Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.55Å | |
| C24 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C28 | O29 | sing | 1.36Å | 1.36Å | |
| C28 | C31 | sing | 1.39Å | 1.41Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.41Å | Aromatic |
| C32 | O33 | sing | 1.36Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| S17 | HS17 | sing | 1.41Å | 1.30Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| O29 | HO29 | sing | 0.97Å | 0.95Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| O33 | HO33 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O3 | 110.1° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.4° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.3° | 109.4° |
| C1 | C2 | H2A | 109.1° | 109.5° |
| C2 | O3 | C4 | 112.8° | 117.0° |
| O3 | C2 | H2 | 109.3° | 109.5° |
| O3 | C2 | H2A | 109.1° | 109.5° |
| O3 | C4 | O5 | 119.7° | 120.1° |
| O3 | C4 | N6 | 118.4° | 119.9° |
| O5 | C4 | N6 | 121.9° | 120.0° |
| C4 | N6 | C8 | 122.9° | 119.9° |
| C4 | N6 | HN6 | 118.6° | 120.0° |
| N6 | C8 | C9 | 110.5° | 109.4° |
| C8 | N6 | HN6 | 118.6° | 120.1° |
| N6 | C8 | H8 | 109.2° | 109.5° |
| N6 | C8 | H8A | 108.9° | 109.5° |
| C8 | C9 | C12 | 119.8° | 119.9° |
| C8 | C9 | C10 | 120.2° | 119.9° |
| C9 | C8 | H8 | 109.1° | 109.4° |
| C9 | C8 | H8A | 108.9° | 109.4° |
| C12 | C9 | C10 | 120.0° | 120.2° |
| C9 | C12 | C13 | 120.1° | 120.1° |
| C9 | C12 | H12 | 119.9° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.3° | 119.9° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | C11 | 119.2° | 119.9° |
| C13 | C14 | N15 | 120.3° | 120.1° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C10 | C11 | C14 | 120.3° | 119.9° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C11 | C14 | N15 | 120.4° | 120.1° |
| C14 | C11 | H11 | 119.8° | 120.0° |
| C14 | N15 | C16 | 126.1° | 127.3° |
| C14 | N15 | C21 | 127.0° | 127.2° |
| C16 | N15 | C21 | 106.9° | 105.5° |
| N15 | C16 | S17 | 126.4° | 126.4° |
| N15 | C16 | N18 | 108.5° | 107.2° |
| N15 | C21 | N20 | 105.8° | 107.0° |
| N15 | C21 | C22 | 127.6° | 126.5° |
| S17 | C16 | N18 | 125.1° | 126.4° |
| C16 | S17 | HS17 | 109.5° | 100.0° |
| C16 | N18 | N20 | 108.6° | 110.2° |
| N18 | N20 | C21 | 110.2° | 110.0° |
| N20 | C21 | C22 | 126.6° | 126.5° |
| C21 | C22 | C23 | 119.4° | 120.1° |
| C21 | C22 | C32 | 120.9° | 120.1° |
| C23 | C22 | C32 | 119.1° | 119.8° |
| C22 | C23 | C24 | 120.9° | 120.0° |
| C22 | C23 | H23 | 119.5° | 120.0° |
| C22 | C32 | C31 | 119.8° | 119.8° |
| C22 | C32 | O33 | 121.1° | 120.1° |
| C23 | C24 | C25 | 120.7° | 119.9° |
| C23 | C24 | C28 | 119.6° | 120.2° |
| C24 | C23 | H23 | 119.5° | 120.0° |
| C25 | C24 | C28 | 119.7° | 119.9° |
| C24 | C25 | C27 | 109.7° | 109.4° |
| C24 | C25 | C26 | 111.0° | 109.5° |
| C24 | C25 | H25 | 108.7° | 109.5° |
| C24 | C28 | O29 | 119.9° | 119.9° |
| C24 | C28 | C31 | 120.1° | 120.2° |
| C27 | C25 | C26 | 110.8° | 109.5° |
| C27 | C25 | H25 | 108.9° | 109.5° |
| C25 | C27 | H27 | 109.5° | 109.5° |
| C25 | C27 | H27A | 109.5° | 109.5° |
| C25 | C27 | H27B | 109.5° | 109.5° |
| C26 | C25 | H25 | 107.6° | 109.5° |
| C25 | C26 | H26 | 109.5° | 109.4° |
| C25 | C26 | H26A | 109.4° | 109.5° |
| C25 | C26 | H26B | 109.4° | 109.5° |
| O29 | C28 | C31 | 119.9° | 119.9° |
| C28 | O29 | HO29 | 109.5° | 114.1° |
| C28 | C31 | C32 | 120.5° | 120.1° |
| C28 | C31 | H31 | 119.7° | 120.0° |
| C31 | C32 | O33 | 119.1° | 120.1° |
| C32 | C31 | H31 | 119.7° | 120.0° |
| C32 | O33 | HO33 | 109.5° | 114.0° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H2 | C2 | H2A | 110.0° | 109.4° |
| H8 | C8 | H8A | 110.2° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.4° |
| H26 | C26 | H26A | 109.5° | 109.4° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O3 | H2 | 120.0° | 120.0° |
| C1 | C2 | O3 | H2A | 119.7° | 120.0° |
| C1 | C2 | O3 | C4 | 110.3° | 180.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 119.7° | 120.0° |
| C2 | O3 | C4 | O5 | 4.3° | 0.0° |
| C2 | O3 | C4 | N6 | 175.2° | 180.0° |
| O3 | C2 | C1 | H1 | 123.1° | 180.0° |
| O3 | C2 | C1 | H1A | 3.2° | 60.0° |
| O3 | C2 | C1 | H1B | 116.9° | 60.0° |
| O3 | C2 | H2 | H2A | 119.7° | 120.0° |
| O3 | C4 | O5 | N6 | 179.4° | 180.0° |
| O3 | C4 | N6 | C8 | 1.5° | 180.0° |
| C4 | O3 | C2 | H2 | 9.7° | 60.0° |
| C4 | O3 | C2 | H2A | 130.0° | 60.0° |
| O3 | C4 | N6 | HN6 | 178.5° | 0.1° |
| O5 | C4 | N6 | C8 | 177.9° | 0.0° |
| O5 | C4 | N6 | HN6 | 2.1° | 180.0° |
| C4 | N6 | C8 | HN6 | 180.0° | 180.0° |
| C4 | N6 | C8 | C9 | 97.8° | 180.0° |
| C4 | N6 | C8 | H8 | 142.2° | 60.1° |
| C4 | N6 | C8 | H8A | 21.8° | 60.0° |
| N6 | C8 | C9 | H8 | 120.0° | 120.0° |
| N6 | C8 | C9 | H8A | 119.6° | 120.0° |
| N6 | C8 | C9 | C12 | 101.4° | 90.0° |
| N6 | C8 | C9 | C10 | 79.3° | 90.3° |
| N6 | C8 | H8 | H8A | 119.6° | 120.1° |
| C8 | C9 | C12 | C10 | 179.2° | 179.7° |
| C8 | C9 | C12 | C13 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 179.3° | 180.0° |
| C9 | C8 | N6 | HN6 | 82.2° | 0.0° |
| C9 | C8 | H8 | H8A | 119.6° | 119.9° |
| C8 | C9 | C12 | H12 | 0.6° | 0.0° |
| C8 | C9 | C10 | H10 | 0.7° | 0.0° |
| C9 | C12 | C13 | H12 | 180.0° | 180.0° |
| C9 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C9 | C10 | C11 | 0.1° | 0.3° |
| C12 | C9 | C8 | H8 | 138.6° | 30.0° |
| C12 | C9 | C8 | H8A | 18.2° | 150.0° |
| C9 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C9 | C10 | H10 | 179.9° | 179.7° |
| C10 | C9 | C12 | C13 | 0.2° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C14 | 0.3° | 0.0° |
| C10 | C9 | C8 | H8 | 40.7° | 149.7° |
| C10 | C9 | C8 | H8A | 161.1° | 29.7° |
| C10 | C9 | C12 | H12 | 179.8° | 179.7° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C11 | 0.5° | 0.3° |
| C12 | C13 | C14 | N15 | 175.1° | 180.0° |
| C13 | C14 | C11 | C10 | 0.5° | 0.3° |
| C13 | C14 | C11 | N15 | 175.6° | 179.7° |
| C13 | C14 | N15 | C16 | 74.9° | 66.7° |
| C13 | C14 | N15 | C21 | 104.7° | 113.5° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C11 | H11 | 179.5° | 179.7° |
| C10 | C11 | C14 | H11 | 180.0° | 180.0° |
| C10 | C11 | C14 | N15 | 175.1° | 180.0° |
| C11 | C14 | N15 | C16 | 109.5° | 113.0° |
| C11 | C14 | N15 | C21 | 70.9° | 66.8° |
| C11 | C14 | C13 | H13 | 179.5° | 179.8° |
| C14 | C11 | C10 | H10 | 179.7° | 180.0° |
| C14 | N15 | C16 | C21 | 179.6° | 179.8° |
| C14 | N15 | C16 | S17 | 0.1° | 0.1° |
| C14 | N15 | C16 | N18 | 179.7° | 180.0° |
| C14 | N15 | C21 | N20 | 179.6° | 179.8° |
| C14 | N15 | C21 | C22 | 0.2° | 0.1° |
| N15 | C14 | C13 | H13 | 4.8° | 0.1° |
| N15 | C14 | C11 | H11 | 4.9° | 0.0° |
| N15 | C16 | S17 | N18 | 179.8° | 179.9° |
| N15 | C16 | N18 | N20 | 0.0° | 0.1° |
| C16 | N15 | C21 | N20 | 0.0° | 0.4° |
| C16 | N15 | C21 | C22 | 179.8° | 179.7° |
| N15 | C16 | S17 | HS17 | 140.8° | 90.0° |
| C21 | N15 | C16 | S17 | 179.8° | 179.8° |
| C21 | N15 | C16 | N18 | 0.0° | 0.2° |
| N15 | C21 | N20 | N18 | 0.0° | 0.4° |
| N15 | C21 | N20 | C22 | 179.8° | 179.9° |
| N15 | C21 | C22 | C23 | 54.0° | 47.3° |
| N15 | C21 | C22 | C32 | 117.6° | 133.0° |
| S17 | C16 | N18 | N20 | 179.8° | 180.0° |
| C16 | N18 | N20 | C21 | 0.0° | 0.3° |
| N18 | C16 | S17 | HS17 | 38.9° | 89.9° |
| N18 | N20 | C21 | C22 | 179.9° | 179.7° |
| N20 | C21 | C22 | C23 | 125.8° | 132.6° |
| N20 | C21 | C22 | C32 | 62.6° | 47.2° |
| C21 | C22 | C23 | C32 | 171.8° | 179.8° |
| C21 | C22 | C23 | C24 | 169.8° | 180.0° |
| C21 | C22 | C32 | C31 | 169.5° | 179.7° |
| C21 | C22 | C32 | O33 | 13.9° | 0.1° |
| C21 | C22 | C23 | H23 | 10.2° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 179.0° | 179.9° |
| C22 | C23 | C24 | C28 | 0.1° | 0.0° |
| C23 | C22 | C32 | C31 | 2.2° | 0.5° |
| C23 | C22 | C32 | O33 | 174.5° | 179.7° |
| C32 | C22 | C23 | C24 | 1.9° | 0.2° |
| C22 | C32 | C31 | C28 | 0.7° | 0.5° |
| C22 | C32 | C31 | O33 | 176.7° | 179.8° |
| C32 | C22 | C23 | H23 | 178.1° | 179.7° |
| C22 | C32 | C31 | H31 | 179.3° | 179.8° |
| C22 | C32 | O33 | HO33 | 22.3° | 95.0° |
| C23 | C24 | C25 | C28 | 178.9° | 180.0° |
| C23 | C24 | C25 | C27 | 80.8° | 60.0° |
| C23 | C24 | C25 | C26 | 42.0° | 60.0° |
| C23 | C24 | C28 | O29 | 174.4° | 180.0° |
| C23 | C24 | C28 | C31 | 1.4° | 0.0° |
| C23 | C24 | C25 | H25 | 160.2° | 180.0° |
| C24 | C25 | C27 | C26 | 123.0° | 120.0° |
| C24 | C25 | C27 | H25 | 118.9° | 120.0° |
| C24 | C25 | C26 | H25 | 118.8° | 120.1° |
| C25 | C24 | C28 | O29 | 6.7° | 0.0° |
| C25 | C24 | C28 | C31 | 177.5° | 180.0° |
| C25 | C24 | C23 | H23 | 1.0° | 0.0° |
| C24 | C25 | C27 | H27 | 118.1° | 60.0° |
| C24 | C25 | C27 | H27A | 1.9° | 180.0° |
| C24 | C25 | C27 | H27B | 121.9° | 60.0° |
| C24 | C25 | C26 | H26 | 120.0° | 60.0° |
| C24 | C25 | C26 | H26A | 120.0° | 180.0° |
| C24 | C25 | C26 | H26B | 0.0° | 59.9° |
| C28 | C24 | C25 | C27 | 98.1° | 120.0° |
| C28 | C24 | C25 | C26 | 139.1° | 120.0° |
| C24 | C28 | O29 | C31 | 175.9° | 180.0° |
| C24 | C28 | C31 | C32 | 1.2° | 0.3° |
| C28 | C24 | C23 | H23 | 179.9° | 180.0° |
| C28 | C24 | C25 | H25 | 20.9° | 0.1° |
| C24 | C28 | O29 | HO29 | 99.1° | 90.0° |
| C24 | C28 | C31 | H31 | 178.9° | 180.0° |
| C27 | C25 | C26 | H25 | 119.0° | 120.0° |
| C25 | C27 | H27 | H27A | 120.0° | 120.0° |
| C25 | C27 | H27 | H27B | 120.0° | 120.1° |
| C25 | C27 | H27A | H27B | 120.0° | 120.0° |
| C27 | C25 | C26 | H26 | 117.8° | 180.0° |
| C27 | C25 | C26 | H26A | 2.2° | 60.1° |
| C27 | C25 | C26 | H26B | 122.2° | 60.0° |
| C26 | C25 | C27 | H27 | 118.9° | 60.0° |
| C26 | C25 | C27 | H27A | 121.1° | 60.0° |
| C26 | C25 | C27 | H27B | 1.1° | 180.0° |
| C25 | C26 | H26 | H26A | 120.0° | 120.0° |
| C25 | C26 | H26 | H26B | 120.0° | 120.0° |
| C25 | C26 | H26A | H26B | 120.0° | 120.1° |
| O29 | C28 | C31 | C32 | 174.7° | 179.7° |
| O29 | C28 | C31 | H31 | 5.3° | 0.0° |
| C28 | C31 | C32 | H31 | 180.0° | 179.7° |
| C28 | C31 | C32 | O33 | 176.1° | 179.7° |
| C31 | C28 | O29 | HO29 | 76.8° | 90.0° |
| C31 | C32 | O33 | HO33 | 154.4° | 84.8° |
| O33 | C32 | C31 | H31 | 4.0° | 0.0° |
| H1 | C1 | H1A | H1B | 120.0° | 119.9° |
| H1 | C1 | C2 | H2 | 3.1° | 60.0° |
| H1 | C1 | C2 | H2A | 117.1° | 60.0° |
| H1A | C1 | C2 | H2 | 116.9° | 60.0° |
| H1A | C1 | C2 | H2A | 122.9° | 180.0° |
| H1B | C1 | C2 | H2 | 123.1° | 180.0° |
| H1B | C1 | C2 | H2A | 2.8° | 60.0° |
| HN6 | N6 | C8 | H8 | 37.8° | 120.0° |
| HN6 | N6 | C8 | H8A | 158.2° | 119.9° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| H25 | C25 | C27 | H27 | 0.7° | 180.0° |
| H25 | C25 | C27 | H27A | 120.8° | 60.0° |
| H25 | C25 | C27 | H27B | 119.3° | 60.0° |
| H25 | C25 | C26 | H26 | 1.2° | 60.0° |
| H25 | C25 | C26 | H26A | 121.2° | 59.9° |
| H25 | C25 | C26 | H26B | 118.8° | 180.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
