AN5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | N11 | sing | 1.32Å | 1.35Å | Aromatic |
| N11 | C14 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.52Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | O11 | doub | 1.21Å | 1.24Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C1 | sing | 1.53Å | 1.55Å | |
| C10 | N12 | sing | 1.47Å | 1.45Å | |
| C10 | C1 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N12 | H121 | sing | 1.01Å | 1.00Å | |
| N12 | H122 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C15 | 119.7° | 118.2° |
| C11 | C12 | C13 | 118.4° | 119.3° |
| C12 | C11 | H11 | 120.2° | 120.9° |
| C11 | C12 | H12 | 120.8° | 120.3° |
| C11 | C15 | C14 | 118.8° | 118.9° |
| C11 | C15 | C16 | 120.4° | 120.6° |
| C15 | C11 | H11 | 120.2° | 120.9° |
| C12 | C13 | N11 | 121.6° | 121.2° |
| C13 | C12 | H12 | 120.8° | 120.4° |
| C12 | C13 | H13 | 119.2° | 119.4° |
| C13 | N11 | C14 | 120.5° | 121.9° |
| N11 | C13 | H13 | 119.2° | 119.5° |
| N11 | C14 | C15 | 121.0° | 120.5° |
| N11 | C14 | H14 | 119.5° | 119.8° |
| C14 | C15 | C16 | 120.8° | 120.6° |
| C15 | C14 | H14 | 119.5° | 119.7° |
| C15 | C16 | C17 | 115.8° | 120.0° |
| C15 | C16 | O11 | 120.4° | 120.1° |
| C17 | C16 | O11 | 123.7° | 120.0° |
| C16 | C17 | C18 | 119.2° | 109.5° |
| C16 | C17 | H171 | 106.4° | 109.5° |
| C16 | C17 | H172 | 104.1° | 109.5° |
| C17 | C18 | C1 | 113.5° | 109.5° |
| C18 | C17 | H171 | 106.3° | 109.4° |
| C18 | C17 | H172 | 104.1° | 109.5° |
| C17 | C18 | H181 | 108.1° | 109.5° |
| C17 | C18 | H182 | 107.2° | 109.5° |
| C18 | C1 | C10 | 113.7° | 109.5° |
| C1 | C18 | H181 | 108.2° | 109.5° |
| C1 | C18 | H182 | 107.3° | 109.4° |
| C18 | C1 | H11C | 108.1° | 109.5° |
| C18 | C1 | H12C | 107.1° | 109.5° |
| N12 | C10 | C1 | 113.3° | 109.5° |
| N12 | C10 | H101 | 108.2° | 109.4° |
| N12 | C10 | H102 | 107.4° | 109.5° |
| C10 | N12 | H121 | 109.5° | 111.0° |
| C10 | N12 | H122 | 109.5° | 111.0° |
| C10 | C1 | H11C | 108.1° | 109.5° |
| C10 | C1 | H12C | 107.1° | 109.4° |
| C1 | C10 | H101 | 108.2° | 109.5° |
| C1 | C10 | H102 | 107.4° | 109.5° |
| H171 | C17 | H172 | 117.4° | 109.5° |
| H181 | C18 | H182 | 112.7° | 109.5° |
| H11C | C1 | H12C | 112.9° | 109.5° |
| H101 | C10 | H102 | 112.5° | 109.5° |
| H121 | N12 | H122 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C15 | H11 | 180.0° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | N11 | 0.6° | 0.0° |
| C12 | C11 | C15 | C14 | 0.4° | 0.0° |
| C12 | C11 | C15 | C16 | 179.8° | 180.0° |
| C11 | C12 | C13 | H13 | 179.4° | 180.0° |
| C15 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C15 | C14 | N11 | 0.8° | 0.0° |
| C11 | C15 | C14 | C16 | 179.9° | 180.0° |
| C11 | C15 | C16 | C17 | 162.6° | 180.0° |
| C11 | C15 | C16 | O11 | 18.0° | 0.1° |
| C15 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C15 | C14 | H14 | 179.2° | 180.0° |
| C12 | C13 | N11 | H13 | 180.0° | 180.0° |
| C12 | C13 | N11 | C14 | 0.1° | 0.0° |
| C13 | C12 | C11 | H11 | 179.7° | 179.7° |
| C13 | N11 | C14 | C15 | 0.6° | 0.0° |
| N11 | C13 | C12 | H12 | 179.4° | 180.0° |
| C13 | N11 | C14 | H14 | 179.4° | 180.0° |
| N11 | C14 | C15 | H14 | 180.0° | 180.0° |
| N11 | C14 | C15 | C16 | 179.3° | 180.0° |
| C14 | N11 | C13 | H13 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 17.3° | 0.0° |
| C14 | C15 | C16 | O11 | 162.1° | 179.9° |
| C14 | C15 | C11 | H11 | 179.6° | 179.7° |
| C15 | C16 | C17 | O11 | 179.4° | 179.9° |
| C15 | C16 | C17 | C18 | 176.0° | 180.0° |
| C16 | C15 | C11 | H11 | 0.2° | 0.3° |
| C16 | C15 | C14 | H14 | 0.7° | 0.0° |
| C15 | C16 | C17 | H171 | 64.0° | 60.0° |
| C15 | C16 | C17 | H172 | 60.7° | 60.0° |
| C16 | C17 | C18 | H171 | 120.0° | 120.0° |
| C16 | C17 | C18 | H172 | 115.3° | 120.0° |
| C16 | C17 | C18 | C1 | 153.3° | 180.0° |
| C16 | C17 | H171 | H172 | 116.0° | 120.1° |
| C16 | C17 | C18 | H181 | 33.3° | 60.0° |
| C16 | C17 | C18 | H182 | 88.4° | 60.0° |
| O11 | C16 | C17 | C18 | 3.4° | 0.0° |
| O11 | C16 | C17 | H171 | 116.6° | 119.9° |
| O11 | C16 | C17 | H172 | 118.7° | 120.0° |
| C17 | C18 | C1 | H181 | 120.0° | 120.0° |
| C17 | C18 | C1 | H182 | 118.2° | 120.0° |
| C17 | C18 | C1 | C10 | 42.3° | 180.0° |
| C18 | C17 | H171 | H172 | 116.0° | 120.0° |
| C17 | C18 | H181 | H182 | 118.3° | 120.0° |
| C17 | C18 | C1 | H11C | 162.3° | 60.0° |
| C17 | C18 | C1 | H12C | 75.8° | 60.0° |
| C18 | C1 | C10 | N12 | 158.0° | 180.0° |
| C18 | C1 | C10 | H11C | 120.0° | 120.0° |
| C18 | C1 | C10 | H12C | 118.1° | 120.0° |
| C1 | C18 | C17 | H171 | 86.7° | 60.0° |
| C1 | C18 | C17 | H172 | 37.9° | 60.0° |
| C1 | C18 | H181 | H182 | 118.4° | 120.0° |
| C18 | C1 | H11C | H12C | 118.3° | 120.0° |
| C18 | C1 | C10 | H101 | 38.0° | 60.0° |
| C18 | C1 | C10 | H102 | 83.6° | 60.0° |
| N12 | C10 | C1 | H101 | 120.0° | 120.0° |
| N12 | C10 | C1 | H102 | 118.3° | 120.0° |
| N12 | C10 | C1 | H11C | 38.0° | 60.0° |
| N12 | C10 | C1 | H12C | 83.8° | 60.0° |
| N12 | C10 | H101 | H102 | 118.5° | 120.0° |
| C10 | N12 | H121 | H122 | 120.0° | 123.9° |
| C10 | C1 | C18 | H181 | 77.7° | 60.0° |
| C10 | C1 | C18 | H182 | 160.5° | 60.0° |
| C10 | C1 | H11C | H12C | 118.2° | 120.0° |
| C1 | C10 | H101 | H102 | 118.4° | 120.0° |
| C1 | C10 | N12 | H121 | 156.3° | 56.1° |
| C1 | C10 | N12 | H122 | 36.3° | 180.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.3° |
| H12 | C12 | C13 | H13 | 0.6° | 0.0° |
| H171 | C17 | C18 | H181 | 153.3° | 180.0° |
| H171 | C17 | C18 | H182 | 31.6° | 60.0° |
| H172 | C17 | C18 | H181 | 82.1° | 60.0° |
| H172 | C17 | C18 | H182 | 156.2° | 180.0° |
| H181 | C18 | C1 | H11C | 42.3° | 180.0° |
| H181 | C18 | C1 | H12C | 164.2° | 60.0° |
| H182 | C18 | C1 | H11C | 79.5° | 60.0° |
| H182 | C18 | C1 | H12C | 42.4° | 179.9° |
| H11C | C1 | C10 | H101 | 82.0° | 60.0° |
| H11C | C1 | C10 | H102 | 156.4° | 180.0° |
| H12C | C1 | C10 | H101 | 156.2° | 180.0° |
| H12C | C1 | C10 | H102 | 34.5° | 60.0° |
| H101 | C10 | N12 | H121 | 36.3° | 176.1° |
| H101 | C10 | N12 | H122 | 83.6° | 60.0° |
| H102 | C10 | N12 | H121 | 85.4° | 63.9° |
| H102 | C10 | N12 | H122 | 154.7° | 60.0° |
