6AO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| C1 | C3 | sing | 1.51Å | 1.51Å | |
| C1 | C20 | sing | 1.53Å | 1.53Å | |
| C3 | O4 | doub | 1.21Å | 1.22Å | |
| C3 | N5 | sing | 1.35Å | 1.37Å | |
| N5 | C7 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C22 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.50Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C22 | N23 | doub | 1.28Å | 1.26Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N2 | H21N | sing | 1.01Å | 1.00Å | |
| N2 | H22N | sing | 1.01Å | 1.00Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C3 | 111.0° | 109.5° |
| N2 | C1 | C20 | 107.7° | 109.4° |
| N2 | C1 | H1 | 110.8° | 109.5° |
| C1 | N2 | H21N | 109.5° | 111.0° |
| C1 | N2 | H22N | 109.5° | 111.0° |
| C3 | C1 | C20 | 107.2° | 109.5° |
| C1 | C3 | O4 | 118.7° | 120.0° |
| C1 | C3 | N5 | 120.6° | 120.0° |
| C3 | C1 | H1 | 110.2° | 109.5° |
| C1 | C20 | C21 | 108.4° | 109.5° |
| C20 | C1 | H1 | 110.0° | 109.4° |
| C1 | C20 | H201 | 109.8° | 109.5° |
| C1 | C20 | H202 | 109.8° | 109.5° |
| O4 | C3 | N5 | 120.6° | 120.0° |
| C3 | N5 | C7 | 119.0° | 120.0° |
| C3 | N5 | H5 | 120.5° | 120.0° |
| N5 | C7 | C6 | 111.9° | 109.5° |
| N5 | C7 | C22 | 107.2° | 109.5° |
| C7 | N5 | H5 | 120.5° | 120.0° |
| N5 | C7 | H7 | 108.5° | 109.5° |
| C7 | C6 | C8 | 109.1° | 109.5° |
| C6 | C7 | C22 | 113.3° | 109.5° |
| C6 | C7 | H7 | 107.8° | 109.4° |
| C7 | C6 | H61C | 109.5° | 109.4° |
| C7 | C6 | H62C | 109.6° | 109.4° |
| C6 | C8 | C9 | 119.1° | 119.9° |
| C6 | C8 | C13 | 121.0° | 119.9° |
| C8 | C6 | H61C | 109.6° | 109.5° |
| C8 | C6 | H62C | 109.6° | 109.5° |
| C7 | C22 | N23 | 122.1° | 120.0° |
| C7 | C22 | H22 | 118.9° | 120.0° |
| C22 | C7 | H7 | 108.0° | 109.5° |
| C9 | C8 | C13 | 119.9° | 120.2° |
| C8 | C9 | C10 | 120.6° | 120.1° |
| C8 | C9 | H9 | 119.7° | 119.9° |
| C8 | C13 | C12 | 119.8° | 120.1° |
| C8 | C13 | H13 | 120.1° | 119.9° |
| C9 | C10 | C11 | 120.1° | 119.9° |
| C10 | C9 | H9 | 119.7° | 120.0° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | C12 | 118.5° | 119.8° |
| C10 | C11 | C14 | 119.4° | 120.1° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C12 | C11 | C14 | 122.1° | 120.1° |
| C11 | C12 | C13 | 121.1° | 119.9° |
| C11 | C12 | H12 | 119.5° | 120.1° |
| C11 | C14 | C15 | 120.3° | 120.1° |
| C11 | C14 | C19 | 121.1° | 120.2° |
| C12 | C13 | H13 | 120.1° | 119.9° |
| C13 | C12 | H12 | 119.5° | 120.0° |
| C15 | C14 | C19 | 118.6° | 119.8° |
| C14 | C15 | C16 | 120.8° | 119.9° |
| C14 | C15 | H15 | 119.6° | 120.1° |
| C14 | C19 | C18 | 120.4° | 119.9° |
| C14 | C19 | H19 | 119.8° | 120.1° |
| C15 | C16 | C17 | 120.3° | 120.1° |
| C16 | C15 | H15 | 119.6° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | C18 | 119.3° | 120.2° |
| C17 | C16 | H16 | 119.9° | 119.9° |
| C16 | C17 | H17 | 120.3° | 119.8° |
| C17 | C18 | C19 | 120.6° | 120.2° |
| C18 | C17 | H17 | 120.3° | 119.9° |
| C17 | C18 | H18 | 119.7° | 119.9° |
| C18 | C19 | H19 | 119.8° | 120.1° |
| C19 | C18 | H18 | 119.7° | 119.9° |
| C21 | C20 | H201 | 109.7° | 109.4° |
| C21 | C20 | H202 | 109.7° | 109.5° |
| C20 | C21 | H211 | 109.5° | 109.4° |
| C20 | C21 | H212 | 109.5° | 109.4° |
| C20 | C21 | H213 | 109.4° | 109.5° |
| N23 | C22 | H22 | 118.9° | 120.0° |
| C22 | N23 | H23 | 112.0° | 120.0° |
| H21N | N2 | H22N | 109.5° | 111.0° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H61C | C6 | H62C | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C3 | C20 | 117.4° | 120.0° |
| N2 | C1 | C3 | H1 | 123.0° | 120.0° |
| N2 | C1 | C20 | H1 | 120.8° | 120.0° |
| N2 | C1 | C3 | O4 | 19.0° | 20.0° |
| N2 | C1 | C3 | N5 | 162.1° | 160.0° |
| N2 | C1 | C20 | C21 | 85.7° | 65.0° |
| C1 | N2 | H21N | H22N | 120.0° | 124.0° |
| N2 | C1 | C20 | H201 | 34.1° | 55.0° |
| N2 | C1 | C20 | H202 | 154.5° | 175.0° |
| C3 | C1 | C20 | H1 | 119.7° | 120.0° |
| C1 | C3 | O4 | N5 | 179.0° | 180.0° |
| C1 | C3 | N5 | C7 | 178.3° | 180.0° |
| C3 | C1 | C20 | C21 | 154.9° | 175.0° |
| C3 | C1 | N2 | H21N | 180.0° | 60.0° |
| C3 | C1 | N2 | H22N | 60.0° | 176.0° |
| C3 | C1 | C20 | H201 | 85.3° | 65.0° |
| C3 | C1 | C20 | H202 | 35.0° | 55.0° |
| C1 | C3 | N5 | H5 | 1.7° | 0.1° |
| C20 | C1 | C3 | O4 | 98.4° | 100.0° |
| C20 | C1 | C3 | N5 | 80.6° | 80.0° |
| C1 | C20 | C21 | H201 | 119.8° | 120.0° |
| C1 | C20 | C21 | H202 | 119.8° | 120.0° |
| C20 | C1 | N2 | H21N | 63.0° | 60.0° |
| C20 | C1 | N2 | H22N | 177.0° | 63.9° |
| C1 | C20 | H201 | H202 | 120.5° | 120.0° |
| C1 | C20 | C21 | H211 | 180.0° | 60.0° |
| C1 | C20 | C21 | H212 | 60.0° | 60.0° |
| C1 | C20 | C21 | H213 | 60.0° | 180.0° |
| O4 | C3 | N5 | C7 | 0.6° | 0.0° |
| O4 | C3 | C1 | H1 | 142.0° | 140.0° |
| O4 | C3 | N5 | H5 | 179.4° | 180.0° |
| C3 | N5 | C7 | H5 | 180.0° | 179.9° |
| C3 | N5 | C7 | C6 | 118.8° | 155.0° |
| C3 | N5 | C7 | C22 | 116.4° | 85.1° |
| N5 | C3 | C1 | H1 | 39.0° | 40.0° |
| C3 | N5 | C7 | H7 | 0.1° | 35.0° |
| N5 | C7 | C6 | C22 | 121.4° | 120.0° |
| N5 | C7 | C6 | H7 | 119.2° | 120.0° |
| N5 | C7 | C6 | C8 | 50.3° | 65.0° |
| N5 | C7 | C22 | H7 | 116.7° | 120.0° |
| N5 | C7 | C22 | N23 | 146.0° | 0.1° |
| N5 | C7 | C22 | H22 | 34.0° | 180.0° |
| N5 | C7 | C6 | H61C | 69.7° | 55.0° |
| N5 | C7 | C6 | H62C | 170.2° | 174.9° |
| C7 | C6 | C8 | H61C | 119.9° | 120.0° |
| C7 | C6 | C8 | H62C | 120.0° | 120.0° |
| C6 | C7 | C22 | H7 | 119.3° | 120.0° |
| C7 | C6 | C8 | C9 | 94.8° | 90.0° |
| C7 | C6 | C8 | C13 | 85.0° | 90.3° |
| C6 | C7 | C22 | N23 | 22.1° | 120.1° |
| C6 | C7 | C22 | H22 | 157.9° | 60.0° |
| C6 | C7 | N5 | H5 | 61.2° | 25.0° |
| C7 | C6 | H61C | H62C | 120.1° | 119.9° |
| C8 | C6 | C7 | C22 | 171.6° | 175.0° |
| C6 | C8 | C9 | C13 | 179.8° | 179.7° |
| C6 | C8 | C9 | C10 | 179.5° | 180.0° |
| C6 | C8 | C13 | C12 | 179.9° | 179.8° |
| C8 | C6 | C7 | H7 | 69.0° | 55.0° |
| C8 | C6 | H61C | H62C | 120.2° | 120.1° |
| C6 | C8 | C9 | H9 | 0.5° | 0.1° |
| C6 | C8 | C13 | H13 | 0.1° | 0.0° |
| C7 | C22 | N23 | H22 | 180.0° | 179.9° |
| C22 | C7 | N5 | H5 | 63.6° | 95.0° |
| C22 | C7 | C6 | H61C | 51.7° | 65.0° |
| C22 | C7 | C6 | H62C | 68.4° | 55.0° |
| C7 | C22 | N23 | H23 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C13 | C12 | 0.2° | 0.5° |
| C9 | C8 | C6 | H61C | 25.2° | 30.0° |
| C9 | C8 | C6 | H62C | 145.3° | 150.0° |
| C9 | C8 | C13 | H13 | 179.8° | 179.7° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C13 | C8 | C9 | C10 | 0.3° | 0.3° |
| C8 | C13 | C12 | C11 | 0.7° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.8° |
| C13 | C8 | C6 | H61C | 155.1° | 149.7° |
| C13 | C8 | C6 | H62C | 35.0° | 29.7° |
| C13 | C8 | C9 | H9 | 179.7° | 179.8° |
| C8 | C13 | C12 | H12 | 179.3° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | C14 | 179.0° | 180.0° |
| C10 | C11 | C12 | C14 | 178.7° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.2° |
| C10 | C11 | C14 | C15 | 11.3° | 180.0° |
| C10 | C11 | C14 | C19 | 168.1° | 0.3° |
| C11 | C10 | C9 | H9 | 179.8° | 179.9° |
| C10 | C11 | C12 | H12 | 179.2° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C11 | C14 | C15 | 170.0° | 0.0° |
| C12 | C11 | C14 | C19 | 10.6° | 179.7° |
| C11 | C12 | C13 | H13 | 179.3° | 179.7° |
| C12 | C11 | C10 | H10 | 179.7° | 180.0° |
| C14 | C11 | C12 | C13 | 179.5° | 179.8° |
| C11 | C14 | C15 | C19 | 179.4° | 179.7° |
| C11 | C14 | C15 | C16 | 179.2° | 180.0° |
| C11 | C14 | C19 | C18 | 179.5° | 179.7° |
| C14 | C11 | C10 | H10 | 1.0° | 0.0° |
| C14 | C11 | C12 | H12 | 0.5° | 0.0° |
| C11 | C14 | C15 | H15 | 0.8° | 0.0° |
| C11 | C14 | C19 | H19 | 0.5° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C15 | C14 | C19 | C18 | 0.1° | 0.5° |
| C15 | C14 | C19 | H19 | 179.9° | 179.7° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C19 | C14 | C15 | C16 | 0.2° | 0.2° |
| C14 | C19 | C18 | C17 | 0.6° | 0.5° |
| C14 | C19 | C18 | H19 | 180.0° | 179.8° |
| C19 | C14 | C15 | H15 | 179.8° | 179.8° |
| C14 | C19 | C18 | H18 | 179.3° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.8° | 0.2° |
| C17 | C16 | C15 | H15 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 179.2° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | H19 | 179.4° | 179.7° |
| C18 | C17 | C16 | H16 | 179.5° | 180.0° |
| C19 | C18 | C17 | H17 | 179.2° | 179.7° |
| C21 | C20 | C1 | H1 | 35.1° | 55.0° |
| C21 | C20 | H201 | H202 | 120.5° | 120.0° |
| C20 | C21 | H211 | H212 | 120.0° | 119.9° |
| C20 | C21 | H211 | H213 | 120.0° | 120.0° |
| C20 | C21 | H212 | H213 | 120.0° | 120.0° |
| N23 | C22 | C7 | H7 | 97.3° | 120.0° |
| H22 | C22 | C7 | H7 | 82.8° | 60.0° |
| H22 | C22 | N23 | H23 | 0.0° | 0.1° |
| H1 | C1 | N2 | H21N | 57.3° | 180.0° |
| H1 | C1 | N2 | H22N | 62.7° | 56.0° |
| H1 | C1 | C20 | H201 | 155.0° | 175.0° |
| H1 | C1 | C20 | H202 | 84.7° | 65.0° |
| H201 | C20 | C21 | H211 | 60.2° | 180.0° |
| H201 | C20 | C21 | H212 | 179.8° | 60.0° |
| H201 | C20 | C21 | H213 | 59.9° | 60.0° |
| H202 | C20 | C21 | H211 | 60.1° | 60.1° |
| H202 | C20 | C21 | H212 | 59.8° | 180.0° |
| H202 | C20 | C21 | H213 | 179.8° | 60.0° |
| H5 | N5 | C7 | H7 | 180.0° | 144.9° |
| H7 | C7 | C6 | H61C | 171.1° | 175.0° |
| H7 | C7 | C6 | H62C | 51.0° | 65.1° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| H13 | C13 | C12 | H12 | 0.7° | 0.1° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| H19 | C19 | C18 | H18 | 0.7° | 0.1° |
| H16 | C16 | C17 | H17 | 0.4° | 0.1° |
| H17 | C17 | C18 | H18 | 0.8° | 0.1° |
| H211 | C21 | H212 | H213 | 120.0° | 120.1° |
