2PM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | O1 | sing | 1.43Å | 1.40Å | |
| C7 | H7 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| O1 | C14 | sing | 1.43Å | 1.40Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | N1 | sing | 1.47Å | 1.45Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| N1 | C16 | sing | 1.47Å | 1.44Å | |
| N1 | C17 | sing | 1.47Å | 1.44Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C17 | H173 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.2° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C6 | C5 | 120.3° | 120.0° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H4 | 118.6° | 120.0° |
| C5 | C4 | H4 | 121.5° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C4 | C5 | C7 | 120.7° | 120.0° |
| C6 | C5 | C7 | 120.1° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C5 | C7 | C8 | 111.7° | 109.5° |
| C5 | C7 | O1 | 123.9° | 109.5° |
| C5 | C7 | H7 | 98.1° | 109.4° |
| C8 | C7 | O1 | 116.0° | 109.5° |
| C8 | C7 | H7 | 111.7° | 109.5° |
| C7 | C8 | C9 | 120.2° | 120.0° |
| C7 | C8 | C13 | 120.6° | 120.0° |
| O1 | C7 | H7 | 90.4° | 109.4° |
| C7 | O1 | C14 | 117.8° | 106.8° |
| C9 | C8 | C13 | 119.3° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C8 | C13 | C12 | 120.2° | 120.0° |
| C8 | C13 | H13 | 120.4° | 120.0° |
| C10 | C9 | H9 | 119.5° | 120.0° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.1° | 120.0° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | H13 | 119.3° | 120.0° |
| O1 | C14 | C15 | 107.7° | 109.4° |
| O1 | C14 | H141 | 112.8° | 109.5° |
| O1 | C14 | H142 | 112.8° | 109.5° |
| C15 | C14 | H141 | 112.9° | 109.4° |
| C15 | C14 | H142 | 112.9° | 109.5° |
| C14 | C15 | N1 | 122.6° | 109.5° |
| C14 | C15 | H151 | 107.5° | 109.4° |
| C14 | C15 | H152 | 107.5° | 109.5° |
| H141 | C14 | H142 | 97.6° | 109.5° |
| N1 | C15 | H151 | 107.5° | 109.5° |
| N1 | C15 | H152 | 107.5° | 109.5° |
| C15 | N1 | C16 | 119.1° | 106.7° |
| C15 | N1 | C17 | 112.5° | 106.7° |
| H151 | C15 | H152 | 102.3° | 109.5° |
| C16 | N1 | C17 | 108.1° | 106.7° |
| N1 | C16 | H161 | 119.0° | 109.5° |
| N1 | C16 | H162 | 108.8° | 109.5° |
| N1 | C16 | H163 | 108.8° | 109.5° |
| N1 | C17 | H171 | 112.5° | 109.5° |
| N1 | C17 | H172 | 111.1° | 109.5° |
| N1 | C17 | H173 | 111.1° | 109.5° |
| H161 | C16 | H162 | 108.7° | 109.5° |
| H161 | C16 | H163 | 108.8° | 109.5° |
| H162 | C16 | H163 | 101.3° | 109.4° |
| H171 | C17 | H172 | 111.1° | 109.5° |
| H171 | C17 | H173 | 111.0° | 109.4° |
| H172 | C17 | H173 | 99.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.2° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.2° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 179.9° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 179.9° |
| H1 | C1 | C6 | H6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.0° | 0.4° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 179.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.1° | 0.4° |
| C3 | C4 | C5 | C7 | 180.0° | 179.8° |
| H3 | C3 | C4 | C5 | 180.0° | 179.8° |
| H3 | C3 | C4 | H4 | 0.0° | 0.1° |
| C4 | C5 | C6 | C7 | 179.9° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| C4 | C5 | C7 | C8 | 101.8° | 80.2° |
| C4 | C5 | C7 | O1 | 111.5° | 39.8° |
| C4 | C5 | C7 | H7 | 15.5° | 159.7° |
| H4 | C4 | C5 | C6 | 180.0° | 179.9° |
| H4 | C4 | C5 | C7 | 0.0° | 0.1° |
| C6 | C5 | C7 | C8 | 78.3° | 100.0° |
| C6 | C5 | C7 | O1 | 68.4° | 140.0° |
| C6 | C5 | C7 | H7 | 164.4° | 20.1° |
| C7 | C5 | C6 | H6 | 0.0° | 0.0° |
| C5 | C7 | C8 | O1 | 149.5° | 120.0° |
| C5 | C7 | C8 | H7 | 108.8° | 120.0° |
| C5 | C7 | O1 | H7 | 100.0° | 119.9° |
| C5 | C7 | C8 | C9 | 122.3° | 95.0° |
| C5 | C7 | C8 | C13 | 57.9° | 84.7° |
| C5 | C7 | O1 | C14 | 66.5° | 149.9° |
| C8 | C7 | O1 | H7 | 114.5° | 120.0° |
| C7 | C8 | C9 | C13 | 179.8° | 179.7° |
| C7 | C8 | C9 | C10 | 179.8° | 180.0° |
| C7 | C8 | C9 | H9 | 0.2° | 0.0° |
| C7 | C8 | C13 | C12 | 179.9° | 179.8° |
| C7 | C8 | C13 | H13 | 0.1° | 0.2° |
| C8 | C7 | O1 | C14 | 148.0° | 90.0° |
| O1 | C7 | C8 | C9 | 27.2° | 145.0° |
| O1 | C7 | C8 | C13 | 152.6° | 35.3° |
| C7 | O1 | C14 | C15 | 160.2° | 180.0° |
| C7 | O1 | C14 | H141 | 34.9° | 60.1° |
| C7 | O1 | C14 | H142 | 74.6° | 60.0° |
| H7 | C7 | C8 | C9 | 128.9° | 25.0° |
| H7 | C7 | C8 | C13 | 50.9° | 155.3° |
| H7 | C7 | O1 | C14 | 33.5° | 30.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.5° |
| C9 | C8 | C13 | H13 | 179.9° | 180.0° |
| C13 | C8 | C9 | C10 | 0.0° | 0.3° |
| C13 | C8 | C9 | H9 | 180.0° | 179.8° |
| C8 | C13 | C12 | C11 | 0.2° | 0.4° |
| C8 | C13 | C12 | H13 | 180.0° | 179.6° |
| C8 | C13 | C12 | H12 | 179.8° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| H9 | C9 | C10 | C11 | 179.9° | 180.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| H10 | C10 | C11 | C12 | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| H11 | C11 | C12 | C13 | 179.9° | 179.8° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.2° |
| O1 | C14 | C15 | H141 | 125.2° | 120.0° |
| O1 | C14 | C15 | H142 | 125.2° | 120.0° |
| O1 | C14 | H141 | H142 | 118.7° | 120.1° |
| O1 | C14 | C15 | N1 | 64.7° | 65.0° |
| O1 | C14 | C15 | H151 | 170.0° | 55.0° |
| O1 | C14 | C15 | H152 | 60.5° | 175.0° |
| C15 | C14 | H141 | H142 | 118.8° | 120.0° |
| C14 | C15 | N1 | H151 | 125.3° | 119.9° |
| C14 | C15 | N1 | H152 | 125.2° | 120.0° |
| C14 | C15 | H151 | H152 | 113.1° | 120.0° |
| C14 | C15 | N1 | C16 | 45.7° | 76.2° |
| C14 | C15 | N1 | C17 | 82.3° | 170.0° |
| H141 | C14 | C15 | N1 | 60.5° | 175.0° |
| H141 | C14 | C15 | H151 | 64.8° | 65.0° |
| H141 | C14 | C15 | H152 | 174.3° | 55.0° |
| H142 | C14 | C15 | N1 | 170.0° | 55.0° |
| H142 | C14 | C15 | H151 | 44.7° | 175.0° |
| H142 | C14 | C15 | H152 | 64.7° | 65.0° |
| N1 | C15 | H151 | H152 | 113.1° | 120.0° |
| C15 | N1 | C16 | C17 | 130.0° | 113.8° |
| C15 | N1 | C16 | H161 | 180.0° | 66.2° |
| C15 | N1 | C16 | H162 | 54.8° | 53.7° |
| C15 | N1 | C16 | H163 | 54.8° | 173.7° |
| C15 | N1 | C17 | H171 | 180.0° | 60.0° |
| C15 | N1 | C17 | H172 | 54.7° | 60.0° |
| C15 | N1 | C17 | H173 | 54.8° | 179.9° |
| H151 | C15 | N1 | C16 | 79.6° | 163.8° |
| H151 | C15 | N1 | C17 | 152.4° | 50.1° |
| H152 | C15 | N1 | C16 | 170.9° | 43.8° |
| H152 | C15 | N1 | C17 | 42.9° | 70.0° |
| N1 | C16 | H161 | H162 | 125.2° | 120.0° |
| N1 | C16 | H161 | H163 | 125.3° | 120.1° |
| N1 | C16 | H162 | H163 | 114.5° | 120.0° |
| C16 | N1 | C17 | H171 | 46.5° | 53.8° |
| C16 | N1 | C17 | H172 | 171.7° | 173.8° |
| C16 | N1 | C17 | H173 | 78.7° | 66.2° |
| C17 | N1 | C16 | H161 | 50.0° | 180.0° |
| C17 | N1 | C16 | H162 | 75.2° | 60.0° |
| C17 | N1 | C16 | H163 | 175.3° | 60.0° |
| N1 | C17 | H171 | H172 | 125.3° | 120.0° |
| N1 | C17 | H171 | H173 | 125.3° | 120.0° |
| N1 | C17 | H172 | H173 | 117.0° | 120.0° |
| H161 | C16 | H162 | H163 | 114.5° | 120.0° |
| H171 | C17 | H172 | H173 | 116.9° | 120.0° |
