X16
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | O6 | sing | 1.43Å | 1.41Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N7 | C3 | sing | 1.47Å | 1.43Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O8 | C4 | doub | 1.21Å | 1.20Å | |
| C4 | N5 | sing | 1.35Å | 1.32Å | |
| S9 | N5 | sing | 1.66Å | 1.59Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| N7 | HN7 | sing | 1.01Å | 1.00Å | |
| N7 | HN7A | sing | 1.01Å | 1.00Å | |
| O11 | S9 | doub | 1.42Å | 1.36Å | |
| S9 | O10 | doub | 1.42Å | 1.38Å | |
| S9 | C12 | sing | 1.76Å | 1.62Å | |
| C17 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C16 | sing | 1.48Å | 1.50Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | sing | 1.42Å | 1.47Å | Aromatic |
| C27 | C21 | doub | 1.42Å | 1.49Å | Aromatic |
| N24 | C22 | doub | 1.34Å | 1.35Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | N24 | sing | 1.31Å | 1.34Å | Aromatic |
| C29 | C25 | sing | 1.51Å | 1.50Å | |
| C25 | N26 | doub | 1.32Å | 1.34Å | Aromatic |
| N26 | C27 | sing | 1.33Å | 1.33Å | Aromatic |
| C27 | N28 | sing | 1.38Å | 1.30Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| N28 | HN2A | sing | 0.97Å | 1.00Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C3 | 112.8° | 109.5° |
| C1 | C2 | O6 | 106.6° | 109.5° |
| C1 | C2 | H2 | 107.0° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.4° | 109.5° |
| C3 | C2 | O6 | 114.8° | 109.5° |
| C3 | C2 | H2 | 106.9° | 109.5° |
| C2 | C3 | N7 | 109.8° | 109.4° |
| C2 | C3 | C4 | 108.2° | 109.5° |
| C2 | C3 | H3 | 110.4° | 109.4° |
| O6 | C2 | H2 | 108.4° | 109.4° |
| C2 | O6 | HO6 | 109.5° | 114.0° |
| N7 | C3 | C4 | 105.7° | 109.5° |
| N7 | C3 | H3 | 111.8° | 109.5° |
| C3 | N7 | HN7 | 109.5° | 111.0° |
| C3 | N7 | HN7A | 109.5° | 111.0° |
| C4 | C3 | H3 | 110.7° | 109.5° |
| C3 | C4 | O8 | 119.5° | 120.0° |
| C3 | C4 | N5 | 118.0° | 120.0° |
| O8 | C4 | N5 | 122.5° | 120.0° |
| C4 | N5 | S9 | 120.9° | 120.0° |
| C4 | N5 | HN5 | 119.6° | 120.0° |
| S9 | N5 | HN5 | 119.6° | 120.0° |
| N5 | S9 | O11 | 109.6° | 106.4° |
| N5 | S9 | O10 | 104.5° | 106.4° |
| N5 | S9 | C12 | 110.6° | 107.2° |
| HN7 | N7 | HN7A | 109.4° | 111.0° |
| O11 | S9 | O10 | 114.0° | 123.2° |
| O11 | S9 | C12 | 111.2° | 106.4° |
| O10 | S9 | C12 | 106.7° | 106.4° |
| S9 | C12 | C17 | 121.0° | 119.9° |
| S9 | C12 | C13 | 122.1° | 119.9° |
| C17 | C12 | C13 | 116.8° | 120.1° |
| C12 | C17 | C16 | 121.7° | 119.9° |
| C12 | C17 | H17 | 119.1° | 120.1° |
| C12 | C13 | C14 | 122.8° | 120.3° |
| C12 | C13 | H13 | 118.6° | 119.9° |
| C14 | C13 | H13 | 118.6° | 119.8° |
| C13 | C14 | C15 | 118.1° | 120.1° |
| C13 | C14 | H14 | 121.0° | 119.9° |
| C15 | C14 | H14 | 120.9° | 120.0° |
| C14 | C15 | C16 | 120.7° | 119.9° |
| C14 | C15 | H15 | 119.6° | 120.1° |
| C16 | C15 | H15 | 119.6° | 120.0° |
| C15 | C16 | C17 | 119.6° | 119.7° |
| C15 | C16 | C18 | 119.5° | 120.2° |
| C17 | C16 | C18 | 120.5° | 120.1° |
| C16 | C17 | H17 | 119.1° | 120.1° |
| C16 | C18 | C23 | 119.5° | 119.7° |
| C16 | C18 | C19 | 120.6° | 119.7° |
| C23 | C18 | C19 | 119.7° | 120.7° |
| C18 | C23 | C22 | 121.2° | 119.3° |
| C18 | C23 | H23 | 119.4° | 120.3° |
| C18 | C19 | C20 | 122.4° | 120.8° |
| C18 | C19 | H19 | 118.8° | 119.7° |
| C20 | C19 | H19 | 118.8° | 119.6° |
| C19 | C20 | C21 | 118.5° | 119.8° |
| C19 | C20 | H20 | 120.7° | 120.1° |
| C21 | C20 | H20 | 120.8° | 120.1° |
| C20 | C21 | C22 | 120.4° | 120.0° |
| C20 | C21 | C27 | 123.6° | 121.9° |
| C22 | C21 | C27 | 115.9° | 118.2° |
| C21 | C22 | N24 | 118.5° | 118.7° |
| C21 | C22 | C23 | 117.8° | 119.5° |
| C21 | C27 | N26 | 119.1° | 118.2° |
| C21 | C27 | N28 | 119.3° | 120.9° |
| N24 | C22 | C23 | 123.7° | 121.8° |
| C22 | N24 | C25 | 122.2° | 120.4° |
| C22 | C23 | H23 | 119.4° | 120.3° |
| N24 | C25 | C29 | 117.8° | 118.6° |
| N24 | C25 | N26 | 122.2° | 122.9° |
| C29 | C25 | N26 | 119.9° | 118.5° |
| C25 | C29 | H29 | 109.5° | 109.5° |
| C25 | C29 | H29A | 109.5° | 109.5° |
| C25 | C29 | H29B | 109.5° | 109.4° |
| C25 | N26 | C27 | 122.0° | 121.5° |
| N26 | C27 | N28 | 121.5° | 120.9° |
| C27 | N28 | HN28 | 109.5° | 120.1° |
| C27 | N28 | HN2A | 109.5° | 120.0° |
| HN28 | N28 | HN2A | 109.5° | 119.9° |
| H29 | C29 | H29A | 109.4° | 109.5° |
| H29 | C29 | H29B | 109.5° | 109.4° |
| H29A | C29 | H29B | 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° | 120.0° |
| C1 | C2 | C3 | O6 | 122.4° | 120.0° |
| C1 | C2 | C3 | H2 | 117.3° | 120.0° |
| C1 | C2 | O6 | H2 | 114.9° | 120.0° |
| C1 | C2 | C3 | N7 | 176.4° | 55.0° |
| C1 | C2 | C3 | C4 | 68.7° | 175.0° |
| C1 | C2 | C3 | H3 | 52.6° | 65.0° |
| C1 | C2 | O6 | HO6 | 180.0° | 60.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | O6 | 53.2° | 60.0° |
| H1 | C1 | C2 | H2 | 62.7° | 60.0° |
| H1A | C1 | C2 | C3 | 60.0° | 60.0° |
| H1A | C1 | C2 | O6 | 173.2° | 180.0° |
| H1A | C1 | C2 | H2 | 57.3° | 60.0° |
| H1B | C1 | C2 | C3 | 60.0° | 60.0° |
| H1B | C1 | C2 | O6 | 66.9° | 60.0° |
| H1B | C1 | C2 | H2 | 177.3° | 180.0° |
| C3 | C2 | O6 | H2 | 119.5° | 120.0° |
| C2 | C3 | N7 | C4 | 116.5° | 120.0° |
| C2 | C3 | N7 | H3 | 122.9° | 120.0° |
| C2 | C3 | C4 | H3 | 121.1° | 119.9° |
| C2 | C3 | C4 | O8 | 83.1° | 100.0° |
| C2 | C3 | C4 | N5 | 98.3° | 80.0° |
| C3 | C2 | O6 | HO6 | 54.4° | 60.0° |
| C2 | C3 | N7 | HN7 | 180.0° | 60.1° |
| C2 | C3 | N7 | HN7A | 60.0° | 63.9° |
| O6 | C2 | C3 | N7 | 54.0° | 65.0° |
| O6 | C2 | C3 | C4 | 168.9° | 55.0° |
| O6 | C2 | C3 | H3 | 69.8° | 175.0° |
| H2 | C2 | C3 | N7 | 66.3° | 175.0° |
| H2 | C2 | C3 | C4 | 48.6° | 64.9° |
| H2 | C2 | C3 | H3 | 169.9° | 55.0° |
| H2 | C2 | O6 | HO6 | 65.1° | 180.0° |
| N7 | C3 | C4 | H3 | 121.3° | 120.1° |
| N7 | C3 | C4 | O8 | 34.5° | 20.0° |
| N7 | C3 | C4 | N5 | 144.1° | 160.0° |
| C3 | N7 | HN7 | HN7A | 120.0° | 124.0° |
| C3 | C4 | O8 | N5 | 178.5° | 180.0° |
| C3 | C4 | N5 | S9 | 178.5° | 179.9° |
| C3 | C4 | N5 | HN5 | 1.5° | 0.0° |
| C4 | C3 | N7 | HN7 | 63.5° | 59.9° |
| C4 | C3 | N7 | HN7A | 56.5° | 176.1° |
| H3 | C3 | C4 | O8 | 155.8° | 140.1° |
| H3 | C3 | C4 | N5 | 22.8° | 39.9° |
| H3 | C3 | N7 | HN7 | 57.1° | 180.0° |
| H3 | C3 | N7 | HN7A | 177.1° | 56.0° |
| O8 | C4 | N5 | S9 | 0.0° | 0.0° |
| O8 | C4 | N5 | HN5 | 180.0° | 180.0° |
| C4 | N5 | S9 | HN5 | 180.0° | 180.0° |
| C4 | N5 | S9 | O11 | 51.6° | 48.5° |
| C4 | N5 | S9 | O10 | 174.2° | 178.6° |
| C4 | N5 | S9 | C12 | 71.4° | 65.0° |
| N5 | S9 | O11 | O10 | 116.8° | 123.0° |
| N5 | S9 | O11 | C12 | 122.6° | 114.1° |
| N5 | S9 | O10 | C12 | 117.2° | 114.1° |
| N5 | S9 | C12 | C17 | 154.0° | 90.2° |
| N5 | S9 | C12 | C13 | 28.4° | 90.0° |
| HN5 | N5 | S9 | O11 | 128.4° | 131.5° |
| HN5 | N5 | S9 | O10 | 5.8° | 1.4° |
| HN5 | N5 | S9 | C12 | 108.6° | 115.0° |
| O11 | S9 | O10 | C12 | 123.1° | 122.9° |
| O11 | S9 | C12 | C17 | 31.9° | 23.3° |
| O11 | S9 | C12 | C13 | 150.5° | 156.5° |
| O10 | S9 | C12 | C17 | 92.9° | 156.2° |
| O10 | S9 | C12 | C13 | 84.7° | 23.6° |
| S9 | C12 | C17 | C13 | 177.8° | 179.7° |
| S9 | C12 | C13 | C14 | 179.4° | 180.0° |
| S9 | C12 | C13 | H13 | 0.6° | 0.0° |
| S9 | C12 | C17 | C16 | 177.5° | 179.7° |
| S9 | C12 | C17 | H17 | 2.5° | 0.1° |
| C17 | C12 | C13 | C14 | 1.7° | 0.3° |
| C17 | C12 | C13 | H13 | 178.3° | 179.8° |
| C12 | C17 | C16 | C15 | 3.7° | 0.6° |
| C12 | C17 | C16 | H17 | 180.0° | 179.8° |
| C12 | C17 | C16 | C18 | 176.2° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C12 | C17 | C16 | 0.2° | 0.5° |
| C13 | C12 | C17 | H17 | 179.8° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 3.4° | 0.1° |
| C13 | C14 | C15 | H15 | 176.6° | 179.9° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 5.3° | 0.3° |
| C14 | C15 | C16 | C18 | 177.9° | 180.0° |
| H14 | C14 | C15 | C16 | 176.6° | 179.9° |
| H14 | C14 | C15 | H15 | 3.4° | 0.1° |
| C15 | C16 | C17 | C18 | 172.6° | 179.7° |
| C15 | C16 | C17 | H17 | 176.3° | 179.7° |
| C15 | C16 | C18 | C23 | 155.0° | 0.3° |
| C15 | C16 | C18 | C19 | 20.9° | 180.0° |
| H15 | C15 | C16 | C17 | 174.7° | 179.8° |
| H15 | C15 | C16 | C18 | 2.1° | 0.1° |
| C17 | C16 | C18 | C23 | 17.6° | 180.0° |
| C17 | C16 | C18 | C19 | 166.5° | 0.3° |
| C18 | C16 | C17 | H17 | 3.8° | 0.1° |
| C16 | C18 | C23 | C19 | 175.9° | 179.7° |
| C16 | C18 | C19 | C20 | 176.5° | 180.0° |
| C16 | C18 | C19 | H19 | 3.5° | 0.0° |
| C16 | C18 | C23 | C22 | 177.1° | 179.8° |
| C16 | C18 | C23 | H23 | 2.9° | 0.3° |
| C23 | C18 | C19 | C20 | 0.7° | 0.3° |
| C23 | C18 | C19 | H19 | 179.3° | 179.7° |
| C18 | C23 | C22 | C21 | 1.4° | 0.5° |
| C18 | C23 | C22 | N24 | 179.8° | 179.7° |
| C18 | C23 | C22 | H23 | 180.0° | 179.5° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C18 | C19 | C20 | H20 | 179.6° | 180.0° |
| C19 | C18 | C23 | C22 | 1.3° | 0.5° |
| C19 | C18 | C23 | H23 | 178.8° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.6° | 0.1° |
| C19 | C20 | C21 | C27 | 179.2° | 180.0° |
| H19 | C19 | C20 | C21 | 179.6° | 180.0° |
| H19 | C19 | C20 | H20 | 0.4° | 0.0° |
| C20 | C21 | C22 | C27 | 179.8° | 179.9° |
| C20 | C21 | C22 | N24 | 179.5° | 180.0° |
| C20 | C21 | C22 | C23 | 1.1° | 0.3° |
| C20 | C21 | C27 | N26 | 179.5° | 180.0° |
| C20 | C21 | C27 | N28 | 0.6° | 0.0° |
| H20 | C20 | C21 | C22 | 179.4° | 180.0° |
| H20 | C20 | C21 | C27 | 0.8° | 0.0° |
| C21 | C22 | N24 | C23 | 178.3° | 179.7° |
| C21 | C22 | C23 | H23 | 178.6° | 180.0° |
| C21 | C22 | N24 | C25 | 0.5° | 0.0° |
| C22 | C21 | C27 | N26 | 0.3° | 0.0° |
| C22 | C21 | C27 | N28 | 179.3° | 180.0° |
| C27 | C21 | C22 | N24 | 0.3° | 0.0° |
| C27 | C21 | C22 | C23 | 178.7° | 179.8° |
| C21 | C27 | N26 | C25 | 0.6° | 0.0° |
| C21 | C27 | N26 | N28 | 178.9° | 180.0° |
| C21 | C27 | N28 | HN28 | 178.9° | 180.0° |
| C21 | C27 | N28 | HN2A | 61.1° | 0.0° |
| N24 | C22 | C23 | H23 | 0.2° | 0.2° |
| C22 | N24 | C25 | C29 | 179.1° | 180.0° |
| C22 | N24 | C25 | N26 | 0.8° | 0.0° |
| C23 | C22 | N24 | C25 | 178.9° | 179.7° |
| N24 | C25 | C29 | N26 | 179.9° | 180.0° |
| N24 | C25 | N26 | C27 | 0.8° | 0.0° |
| N24 | C25 | C29 | H29 | 0.0° | 89.9° |
| N24 | C25 | C29 | H29A | 120.0° | 150.0° |
| N24 | C25 | C29 | H29B | 120.0° | 30.0° |
| C29 | C25 | N26 | C27 | 179.1° | 180.0° |
| C25 | C29 | H29 | H29A | 120.0° | 120.1° |
| C25 | C29 | H29 | H29B | 120.0° | 119.9° |
| C25 | C29 | H29A | H29B | 120.0° | 120.0° |
| C25 | N26 | C27 | N28 | 179.5° | 180.0° |
| N26 | C25 | C29 | H29 | 179.9° | 90.0° |
| N26 | C25 | C29 | H29A | 59.9° | 30.0° |
| N26 | C25 | C29 | H29B | 60.1° | 150.0° |
| N26 | C27 | N28 | HN28 | 0.0° | 0.1° |
| N26 | C27 | N28 | HN2A | 120.0° | 180.0° |
| C27 | N28 | HN28 | HN2A | 120.0° | 180.0° |
| H29 | C29 | H29A | H29B | 120.0° | 120.0° |
