L61
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C2 | HC2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C4 | N1 | sing | 1.47Å | 1.44Å | |
| C4 | C10 | sing | 1.51Å | 1.50Å | |
| N1 | C5 | sing | 1.35Å | 1.45Å | |
| C5 | O3 | sing | 1.35Å | 1.41Å | |
| C5 | O2 | doub | 1.22Å | 1.22Å | |
| O3 | C6 | sing | 1.45Å | 1.36Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C10 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.43Å | |
| C7 | C9 | sing | 1.53Å | 1.48Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 120.6° | 120.0° |
| O1 | C2 | HC2 | 119.7° | 120.0° |
| C3 | C2 | HC2 | 119.7° | 120.0° |
| C2 | C3 | C4 | 108.3° | 109.5° |
| C2 | C3 | H31C | 109.8° | 109.5° |
| C2 | C3 | H32C | 109.8° | 109.5° |
| C3 | C4 | N1 | 106.4° | 109.5° |
| C3 | C4 | C10 | 108.0° | 109.5° |
| C4 | C3 | H31C | 109.7° | 109.5° |
| C4 | C3 | H32C | 109.7° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| N1 | C4 | C10 | 113.2° | 109.5° |
| C4 | N1 | C5 | 114.7° | 119.9° |
| N1 | C4 | H4 | 110.2° | 109.5° |
| C4 | N1 | H1 | 122.6° | 120.0° |
| C4 | C10 | C15 | 123.2° | 120.0° |
| C4 | C10 | C11 | 118.9° | 120.0° |
| C10 | C4 | H4 | 109.5° | 109.5° |
| N1 | C5 | O3 | 116.2° | 120.0° |
| N1 | C5 | O2 | 120.6° | 120.0° |
| C5 | N1 | H1 | 122.7° | 120.1° |
| O3 | C5 | O2 | 115.3° | 120.0° |
| C5 | O3 | C6 | 114.4° | 117.0° |
| O3 | C6 | C7 | 109.4° | 109.4° |
| O3 | C6 | H61C | 109.5° | 109.4° |
| O3 | C6 | H62C | 109.5° | 109.4° |
| C6 | C7 | C8 | 104.1° | 109.5° |
| C6 | C7 | C9 | 109.5° | 109.4° |
| C7 | C6 | H61C | 109.5° | 109.5° |
| C7 | C6 | H62C | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.8° | 109.5° |
| C15 | C10 | C11 | 118.0° | 120.0° |
| C10 | C15 | C14 | 121.3° | 120.0° |
| C10 | C15 | H15 | 119.4° | 120.0° |
| C10 | C11 | C12 | 121.4° | 120.0° |
| C10 | C11 | H11 | 119.3° | 120.0° |
| C15 | C14 | C13 | 119.6° | 120.0° |
| C14 | C15 | H15 | 119.3° | 120.0° |
| C15 | C14 | H14 | 120.2° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C13 | C14 | H14 | 120.2° | 120.0° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C12 | C11 | 119.6° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C13 | C12 | H12 | 120.2° | 120.0° |
| C12 | C11 | H11 | 119.3° | 120.0° |
| C11 | C12 | H12 | 120.2° | 120.1° |
| C8 | C7 | C9 | 111.1° | 109.5° |
| C8 | C7 | H7 | 111.5° | 109.5° |
| C7 | C8 | H81C | 109.5° | 109.5° |
| C7 | C8 | H82C | 109.5° | 109.4° |
| C7 | C8 | H83C | 109.5° | 109.5° |
| C9 | C7 | H7 | 110.7° | 109.4° |
| C7 | C9 | H91C | 109.5° | 109.5° |
| C7 | C9 | H92C | 109.4° | 109.5° |
| C7 | C9 | H93C | 109.5° | 109.4° |
| H31C | C3 | H32C | 109.5° | 109.4° |
| H61C | C6 | H62C | 109.5° | 109.6° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H81C | C8 | H83C | 109.5° | 109.5° |
| H82C | C8 | H83C | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.4° | 109.5° |
| H91C | C9 | H93C | 109.4° | 109.5° |
| H92C | C9 | H93C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | HC2 | 180.0° | 179.7° |
| O1 | C2 | C3 | C4 | 42.6° | 125.0° |
| O1 | C2 | C3 | H31C | 162.5° | 115.0° |
| O1 | C2 | C3 | H32C | 77.2° | 4.9° |
| C2 | C3 | C4 | H31C | 119.8° | 120.0° |
| C2 | C3 | C4 | H32C | 119.8° | 120.0° |
| C2 | C3 | C4 | N1 | 50.7° | 65.0° |
| C2 | C3 | C4 | C10 | 172.4° | 175.0° |
| C2 | C3 | H31C | H32C | 120.5° | 120.0° |
| C2 | C3 | C4 | H4 | 68.4° | 55.0° |
| HC2 | C2 | C3 | C4 | 137.4° | 54.7° |
| HC2 | C2 | C3 | H31C | 17.5° | 65.3° |
| HC2 | C2 | C3 | H32C | 102.8° | 174.8° |
| C3 | C4 | N1 | C10 | 118.4° | 120.0° |
| C3 | C4 | N1 | H4 | 118.6° | 120.0° |
| C3 | C4 | C10 | H4 | 119.2° | 120.0° |
| C3 | C4 | N1 | C5 | 159.7° | 85.0° |
| C3 | C4 | C10 | C15 | 158.2° | 100.0° |
| C3 | C4 | C10 | C11 | 22.5° | 80.3° |
| C4 | C3 | H31C | H32C | 120.5° | 120.0° |
| C3 | C4 | N1 | H1 | 20.3° | 95.0° |
| N1 | C4 | C10 | H4 | 123.3° | 120.0° |
| C4 | N1 | C5 | H1 | 180.0° | 180.0° |
| C4 | N1 | C5 | O3 | 109.4° | 180.0° |
| C4 | N1 | C5 | O2 | 102.8° | 0.0° |
| N1 | C4 | C10 | C15 | 40.7° | 140.0° |
| N1 | C4 | C10 | C11 | 140.0° | 39.7° |
| N1 | C4 | C3 | H31C | 69.2° | 55.0° |
| N1 | C4 | C3 | H32C | 170.5° | 175.0° |
| C10 | C4 | N1 | C5 | 81.9° | 155.0° |
| C4 | C10 | C15 | C11 | 179.3° | 179.7° |
| C4 | C10 | C15 | C14 | 179.7° | 180.0° |
| C4 | C10 | C11 | C12 | 179.9° | 179.8° |
| C10 | C4 | C3 | H31C | 52.6° | 65.0° |
| C10 | C4 | C3 | H32C | 67.8° | 54.9° |
| C10 | C4 | N1 | H1 | 98.1° | 25.0° |
| C4 | C10 | C15 | H15 | 0.3° | 0.1° |
| C4 | C10 | C11 | H11 | 0.1° | 0.0° |
| N1 | C5 | O3 | O2 | 149.4° | 180.0° |
| N1 | C5 | O3 | C6 | 142.1° | 180.0° |
| C5 | N1 | C4 | H4 | 41.1° | 35.0° |
| C5 | O3 | C6 | C7 | 177.2° | 180.0° |
| O3 | C5 | N1 | H1 | 70.6° | 0.0° |
| C5 | O3 | C6 | H61C | 62.8° | 60.0° |
| C5 | O3 | C6 | H62C | 57.2° | 60.0° |
| O2 | C5 | O3 | C6 | 7.4° | 0.0° |
| O2 | C5 | N1 | H1 | 77.1° | 180.0° |
| O3 | C6 | C7 | H61C | 120.0° | 119.9° |
| O3 | C6 | C7 | H62C | 120.0° | 119.9° |
| O3 | C6 | C7 | C8 | 142.9° | 65.0° |
| O3 | C6 | C7 | C9 | 24.1° | 175.0° |
| O3 | C6 | H61C | H62C | 120.0° | 120.0° |
| O3 | C6 | C7 | H7 | 97.6° | 55.0° |
| C6 | C7 | C8 | C9 | 117.7° | 120.0° |
| C6 | C7 | C8 | H7 | 118.4° | 120.1° |
| C6 | C7 | C9 | H7 | 121.2° | 120.0° |
| C7 | C6 | H61C | H62C | 120.0° | 120.1° |
| C6 | C7 | C8 | H81C | 180.0° | 180.0° |
| C6 | C7 | C8 | H82C | 60.0° | 60.0° |
| C6 | C7 | C8 | H83C | 60.0° | 59.9° |
| C6 | C7 | C9 | H91C | 180.0° | 60.0° |
| C6 | C7 | C9 | H92C | 60.0° | 180.0° |
| C6 | C7 | C9 | H93C | 60.0° | 60.0° |
| C10 | C15 | C14 | H15 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C10 | C11 | C12 | 0.6° | 0.5° |
| C15 | C10 | C4 | H4 | 82.7° | 20.0° |
| C15 | C10 | C11 | H11 | 179.4° | 179.7° |
| C10 | C15 | C14 | H14 | 179.9° | 179.9° |
| C11 | C10 | C15 | C14 | 0.4° | 0.3° |
| C10 | C11 | C12 | C13 | 0.3° | 0.4° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C11 | C10 | C4 | H4 | 96.6° | 159.7° |
| C11 | C10 | C15 | H15 | 179.6° | 179.8° |
| C10 | C11 | C12 | H12 | 179.7° | 179.7° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | H13 | 179.7° | 179.9° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 179.7° | 179.8° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C8 | C7 | C9 | H7 | 124.4° | 120.0° |
| C8 | C7 | C6 | H61C | 22.9° | 54.9° |
| C8 | C7 | C6 | H62C | 97.1° | 175.1° |
| C7 | C8 | H81C | H82C | 120.0° | 120.0° |
| C7 | C8 | H81C | H83C | 120.0° | 120.0° |
| C7 | C8 | H82C | H83C | 120.0° | 120.0° |
| C8 | C7 | C9 | H91C | 65.6° | 180.0° |
| C8 | C7 | C9 | H92C | 174.4° | 60.0° |
| C8 | C7 | C9 | H93C | 54.4° | 60.0° |
| C9 | C7 | C6 | H61C | 95.9° | 65.1° |
| C9 | C7 | C6 | H62C | 144.1° | 55.0° |
| C9 | C7 | C8 | H81C | 62.3° | 60.0° |
| C9 | C7 | C8 | H82C | 57.7° | 180.0° |
| C9 | C7 | C8 | H83C | 177.7° | 60.0° |
| C7 | C9 | H91C | H92C | 120.0° | 120.0° |
| C7 | C9 | H91C | H93C | 120.0° | 120.0° |
| C7 | C9 | H92C | H93C | 120.0° | 120.0° |
| H31C | C3 | C4 | H4 | 171.7° | 175.0° |
| H32C | C3 | C4 | H4 | 51.4° | 65.0° |
| H4 | C4 | N1 | H1 | 139.0° | 145.0° |
| H61C | C6 | C7 | H7 | 142.4° | 175.0° |
| H62C | C6 | C7 | H7 | 22.4° | 64.9° |
| H7 | C7 | C8 | H81C | 61.6° | 60.0° |
| H7 | C7 | C8 | H82C | 178.3° | 60.0° |
| H7 | C7 | C8 | H83C | 58.4° | 180.0° |
| H7 | C7 | C9 | H91C | 58.8° | 60.0° |
| H7 | C7 | C9 | H92C | 61.2° | 60.0° |
| H7 | C7 | C9 | H93C | 178.8° | 180.0° |
| H15 | C15 | C14 | H14 | 0.0° | 0.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.1° |
| H14 | C14 | C13 | H13 | 0.3° | 0.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.0° |
| H81C | C8 | H82C | H83C | 120.0° | 120.0° |
| H91C | C9 | H92C | H93C | 120.0° | 120.0° |
