788
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C14 | doub | 1.22Å | 1.22Å | |
| C14 | N15 | sing | 1.35Å | 1.32Å | |
| C14 | C3 | sing | 1.48Å | 1.50Å | |
| N15 | C16 | sing | 1.46Å | 1.45Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N10 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.50Å | Aromatic |
| N10 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| N10 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| C11 | C25 | sing | 1.48Å | 1.50Å | |
| C11 | N12 | doub | 1.32Å | 1.34Å | Aromatic |
| C25 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| N12 | N13 | sing | 1.29Å | 1.39Å | Aromatic |
| N13 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.48Å | Aromatic |
| C8 | C24 | sing | 1.51Å | 1.50Å | |
| C8 | N7 | doub | 1.31Å | 1.34Å | Aromatic |
| N7 | C6 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C14 | N15 | 122.2° | 120.0° |
| O23 | C14 | C3 | 121.2° | 120.0° |
| N15 | C14 | C3 | 116.6° | 120.0° |
| C14 | N15 | C16 | 128.2° | 120.0° |
| C14 | N15 | H15 | 115.9° | 120.0° |
| C14 | C3 | C2 | 118.4° | 119.9° |
| C14 | C3 | C4 | 120.1° | 119.9° |
| N15 | C16 | C17 | 111.0° | 109.5° |
| C16 | N15 | H15 | 115.9° | 120.0° |
| N15 | C16 | H161 | 109.1° | 109.5° |
| N15 | C16 | H162 | 109.1° | 109.4° |
| C16 | C17 | C22 | 117.2° | 119.9° |
| C16 | C17 | C18 | 121.9° | 120.0° |
| C17 | C16 | H161 | 109.1° | 109.5° |
| C17 | C16 | H162 | 109.1° | 109.5° |
| C22 | C17 | C18 | 120.9° | 120.1° |
| C17 | C22 | C21 | 119.7° | 119.9° |
| C17 | C22 | H22 | 120.1° | 120.1° |
| C17 | C18 | C19 | 119.2° | 119.9° |
| C17 | C18 | H18 | 120.4° | 120.0° |
| C22 | C21 | C20 | 119.6° | 120.0° |
| C21 | C22 | H22 | 120.2° | 120.0° |
| C22 | C21 | H21 | 120.2° | 120.0° |
| C21 | C20 | C19 | 120.9° | 120.0° |
| C20 | C21 | H21 | 120.2° | 120.0° |
| C21 | C20 | H20 | 119.5° | 120.0° |
| C20 | C19 | C18 | 119.6° | 120.0° |
| C19 | C20 | H20 | 119.5° | 120.0° |
| C20 | C19 | H19 | 120.2° | 120.0° |
| C19 | C18 | H18 | 120.4° | 120.0° |
| C18 | C19 | H19 | 120.2° | 120.0° |
| C2 | C3 | C4 | 121.6° | 120.2° |
| C3 | C2 | C1 | 120.6° | 120.5° |
| C3 | C2 | H2 | 119.7° | 119.8° |
| C3 | C4 | C5 | 120.7° | 119.7° |
| C3 | C4 | H4 | 119.7° | 120.2° |
| C2 | C1 | C6 | 119.9° | 120.2° |
| C1 | C2 | H2 | 119.7° | 119.8° |
| C2 | C1 | H1 | 120.1° | 119.9° |
| C4 | C5 | N10 | 125.5° | 121.0° |
| C4 | C5 | C6 | 116.9° | 119.9° |
| C5 | C4 | H4 | 119.7° | 120.2° |
| N10 | C5 | C6 | 117.5° | 119.1° |
| C5 | N10 | C11 | 133.4° | 134.8° |
| C5 | N10 | C9 | 119.3° | 119.1° |
| C5 | C6 | N7 | 121.5° | 120.0° |
| C5 | C6 | C1 | 120.4° | 119.6° |
| C11 | N10 | C9 | 107.3° | 106.1° |
| N10 | C11 | C25 | 127.1° | 126.4° |
| N10 | C11 | N12 | 108.8° | 107.2° |
| N10 | C9 | N13 | 109.6° | 106.9° |
| N10 | C9 | C8 | 121.4° | 119.4° |
| C25 | C11 | N12 | 124.0° | 126.4° |
| C11 | C25 | C30 | 118.7° | 120.1° |
| C11 | C25 | C26 | 122.0° | 120.2° |
| C11 | N12 | N13 | 107.4° | 110.0° |
| C30 | C25 | C26 | 118.9° | 119.7° |
| C25 | C30 | C29 | 121.1° | 119.9° |
| C25 | C30 | H30 | 119.4° | 120.1° |
| C25 | C26 | C27 | 120.3° | 119.9° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| C30 | C29 | C28 | 119.5° | 120.1° |
| C29 | C30 | H30 | 119.4° | 120.1° |
| C30 | C29 | H29 | 120.3° | 120.0° |
| C29 | C28 | C27 | 119.6° | 120.4° |
| C28 | C29 | H29 | 120.3° | 119.9° |
| C29 | C28 | H28 | 120.2° | 119.8° |
| C28 | C27 | C26 | 120.5° | 120.1° |
| C27 | C28 | H28 | 120.2° | 119.8° |
| C28 | C27 | H27 | 119.8° | 120.0° |
| C27 | C26 | H26 | 119.9° | 120.1° |
| C26 | C27 | H27 | 119.8° | 119.9° |
| N12 | N13 | C9 | 107.0° | 109.8° |
| N13 | C9 | C8 | 129.1° | 133.7° |
| C9 | C8 | C24 | 120.0° | 119.6° |
| C9 | C8 | N7 | 120.0° | 120.8° |
| C24 | C8 | N7 | 120.0° | 119.6° |
| C8 | C24 | H241 | 109.5° | 109.5° |
| C8 | C24 | H242 | 109.5° | 109.5° |
| C8 | C24 | H243 | 109.5° | 109.5° |
| C8 | N7 | C6 | 120.2° | 121.6° |
| N7 | C6 | C1 | 118.1° | 120.3° |
| C6 | C1 | H1 | 120.1° | 119.9° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.4° | 109.4° |
| H242 | C24 | H243 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C14 | N15 | C3 | 179.6° | 179.7° |
| O23 | C14 | N15 | C16 | 0.5° | 0.0° |
| O23 | C14 | C3 | C2 | 170.5° | 180.0° |
| O23 | C14 | C3 | C4 | 8.9° | 0.3° |
| O23 | C14 | N15 | H15 | 179.5° | 180.0° |
| C14 | N15 | C16 | H15 | 180.0° | 179.9° |
| C14 | N15 | C16 | C17 | 91.1° | 180.0° |
| N15 | C14 | C3 | C2 | 9.1° | 0.3° |
| N15 | C14 | C3 | C4 | 171.5° | 179.4° |
| C14 | N15 | C16 | H161 | 148.7° | 59.9° |
| C14 | N15 | C16 | H162 | 29.2° | 60.0° |
| C3 | C14 | N15 | C16 | 179.1° | 179.8° |
| C14 | C3 | C2 | C4 | 179.4° | 179.7° |
| C14 | C3 | C2 | C1 | 180.0° | 180.0° |
| C14 | C3 | C4 | C5 | 179.8° | 180.0° |
| C3 | C14 | N15 | H15 | 0.9° | 0.3° |
| C14 | C3 | C2 | H2 | 0.0° | 0.0° |
| C14 | C3 | C4 | H4 | 0.3° | 0.1° |
| N15 | C16 | C17 | H161 | 120.2° | 120.1° |
| N15 | C16 | C17 | H162 | 120.2° | 120.0° |
| N15 | C16 | C17 | C22 | 169.8° | 90.0° |
| N15 | C16 | C17 | C18 | 10.4° | 90.2° |
| N15 | C16 | H161 | H162 | 119.3° | 120.0° |
| C16 | C17 | C22 | C18 | 179.9° | 179.7° |
| C16 | C17 | C22 | C21 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 179.7° | 179.8° |
| C17 | C16 | N15 | H15 | 89.0° | 0.1° |
| C17 | C16 | H161 | H162 | 119.3° | 120.0° |
| C16 | C17 | C22 | H22 | 0.0° | 0.0° |
| C16 | C17 | C18 | H18 | 0.3° | 0.0° |
| C17 | C22 | C21 | H22 | 180.0° | 179.9° |
| C17 | C22 | C21 | C20 | 0.3° | 0.1° |
| C22 | C17 | C18 | C19 | 0.1° | 0.5° |
| C22 | C17 | C16 | H161 | 70.0° | 30.0° |
| C22 | C17 | C16 | H162 | 49.5° | 150.0° |
| C22 | C17 | C18 | H18 | 179.9° | 179.7° |
| C17 | C22 | C21 | H21 | 179.7° | 180.0° |
| C18 | C17 | C22 | C21 | 0.1° | 0.3° |
| C17 | C18 | C19 | C20 | 0.2° | 0.5° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C18 | C17 | C16 | H161 | 109.8° | 149.7° |
| C18 | C17 | C16 | H162 | 130.6° | 29.7° |
| C18 | C17 | C22 | H22 | 179.9° | 179.8° |
| C17 | C18 | C19 | H19 | 179.8° | 179.8° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.2° | 0.1° |
| C22 | C21 | C20 | H20 | 179.8° | 180.0° |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.0° | 0.3° |
| C20 | C21 | C22 | H22 | 179.7° | 180.0° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.8° |
| C20 | C19 | C18 | H18 | 179.8° | 179.7° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 179.8° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.3° |
| C3 | C2 | C1 | C6 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 179.7° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | N10 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | H2 | 179.4° | 179.7° |
| C2 | C1 | C6 | C5 | 0.0° | 0.3° |
| C2 | C1 | C6 | N7 | 179.4° | 179.9° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | N10 | C6 | 179.9° | 179.9° |
| C4 | C5 | N10 | C11 | 1.2° | 0.0° |
| C4 | C5 | N10 | C9 | 179.8° | 180.0° |
| C4 | C5 | C6 | N7 | 179.6° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.3° |
| C5 | N10 | C11 | C9 | 178.7° | 180.0° |
| C5 | N10 | C11 | C25 | 4.2° | 0.0° |
| C5 | N10 | C11 | N12 | 179.9° | 180.0° |
| C5 | N10 | C9 | N13 | 179.5° | 180.0° |
| C5 | N10 | C9 | C8 | 0.6° | 0.0° |
| N10 | C5 | C6 | N7 | 0.3° | 0.0° |
| N10 | C5 | C6 | C1 | 179.7° | 179.8° |
| N10 | C5 | C4 | H4 | 0.1° | 0.0° |
| C6 | C5 | N10 | C11 | 178.8° | 179.9° |
| C6 | C5 | N10 | C9 | 0.3° | 0.1° |
| C5 | C6 | N7 | C8 | 0.5° | 0.0° |
| C5 | C6 | N7 | C1 | 179.4° | 179.8° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| N10 | C11 | C25 | N12 | 175.0° | 180.0° |
| N10 | C11 | C25 | C30 | 60.3° | 124.7° |
| N10 | C11 | C25 | C26 | 127.0° | 55.6° |
| N10 | C11 | N12 | N13 | 1.7° | 0.0° |
| C11 | N10 | C9 | N13 | 0.5° | 0.0° |
| C11 | N10 | C9 | C8 | 179.6° | 180.0° |
| C9 | N10 | C11 | C25 | 177.1° | 180.0° |
| C9 | N10 | C11 | N12 | 1.4° | 0.0° |
| N10 | C9 | N13 | N12 | 0.5° | 0.0° |
| N10 | C9 | N13 | C8 | 179.9° | 179.9° |
| N10 | C9 | C8 | C24 | 179.7° | 180.0° |
| N10 | C9 | C8 | N7 | 0.5° | 0.0° |
| C11 | C25 | C30 | C26 | 173.0° | 179.7° |
| C11 | C25 | C30 | C29 | 177.2° | 180.0° |
| C11 | C25 | C26 | C27 | 176.7° | 179.7° |
| C25 | C11 | N12 | N13 | 177.5° | 180.0° |
| C11 | C25 | C30 | H30 | 2.8° | 0.0° |
| C11 | C25 | C26 | H26 | 3.3° | 0.1° |
| N12 | C11 | C25 | C30 | 114.8° | 55.3° |
| N12 | C11 | C25 | C26 | 58.0° | 124.4° |
| C11 | N12 | N13 | C9 | 1.4° | 0.0° |
| C25 | C30 | C29 | H30 | 180.0° | 180.0° |
| C25 | C30 | C29 | C28 | 2.5° | 0.1° |
| C30 | C25 | C26 | C27 | 4.0° | 0.6° |
| C30 | C25 | C26 | H26 | 176.0° | 179.8° |
| C25 | C30 | C29 | H29 | 177.5° | 180.0° |
| C26 | C25 | C30 | C29 | 4.2° | 0.3° |
| C25 | C26 | C27 | C28 | 2.1° | 0.6° |
| C25 | C26 | C27 | H26 | 180.0° | 179.7° |
| C26 | C25 | C30 | H30 | 175.8° | 179.7° |
| C25 | C26 | C27 | H27 | 177.9° | 179.7° |
| C30 | C29 | C28 | H29 | 180.0° | 179.9° |
| C30 | C29 | C28 | C27 | 0.6° | 0.1° |
| C30 | C29 | C28 | H28 | 179.4° | 179.9° |
| C29 | C28 | C27 | H28 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.4° | 0.3° |
| C28 | C29 | C30 | H30 | 177.5° | 180.0° |
| C29 | C28 | C27 | H27 | 179.6° | 180.0° |
| C28 | C27 | C26 | H27 | 180.0° | 179.7° |
| C28 | C27 | C26 | H26 | 177.9° | 179.8° |
| C27 | C28 | C29 | H29 | 179.5° | 180.0° |
| C26 | C27 | C28 | H28 | 179.6° | 179.7° |
| N12 | N13 | C9 | C8 | 179.4° | 180.0° |
| N13 | C9 | C8 | C24 | 0.4° | 0.0° |
| N13 | C9 | C8 | N7 | 179.6° | 179.9° |
| C9 | C8 | C24 | N7 | 179.2° | 179.9° |
| C9 | C8 | N7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C24 | H241 | 179.3° | 90.0° |
| C9 | C8 | C24 | H242 | 59.2° | 150.0° |
| C9 | C8 | C24 | H243 | 60.7° | 30.0° |
| C24 | C8 | N7 | C6 | 179.1° | 180.0° |
| C8 | C24 | H241 | H242 | 120.0° | 120.0° |
| C8 | C24 | H241 | H243 | 120.0° | 120.0° |
| C8 | C24 | H242 | H243 | 120.0° | 120.0° |
| C8 | N7 | C6 | C1 | 179.9° | 179.7° |
| N7 | C8 | C24 | H241 | 0.0° | 90.0° |
| N7 | C8 | C24 | H242 | 120.0° | 30.1° |
| N7 | C8 | C24 | H243 | 120.0° | 150.0° |
| N7 | C6 | C1 | H1 | 0.6° | 0.0° |
| C6 | C1 | C2 | H2 | 179.6° | 180.0° |
| H15 | N15 | C16 | H161 | 31.3° | 120.0° |
| H15 | N15 | C16 | H162 | 150.8° | 120.0° |
| H22 | C22 | C21 | H21 | 0.2° | 0.1° |
| H18 | C18 | C19 | H19 | 0.2° | 0.1° |
| H21 | C21 | C20 | H20 | 0.2° | 0.1° |
| H20 | C20 | C19 | H19 | 0.1° | 0.1° |
| H2 | C2 | C1 | H1 | 0.4° | 0.0° |
| H30 | C30 | C29 | H29 | 2.5° | 0.1° |
| H26 | C26 | C27 | H27 | 2.1° | 0.0° |
| H29 | C29 | C28 | H28 | 0.5° | 0.0° |
| H28 | C28 | C27 | H27 | 0.4° | 0.0° |
| H241 | C24 | H242 | H243 | 120.0° | 119.9° |
