V63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C10 | sing | 1.54Å | 1.53Å | |
| C4 | C12 | sing | 1.55Å | 1.53Å | |
| C4 | N | sing | 1.49Å | 1.47Å | |
| C5 | C14 | sing | 1.48Å | 1.50Å | |
| C5 | O15 | doub | 1.21Å | 1.22Å | |
| C5 | O17 | sing | 1.35Å | 1.46Å | |
| C6 | C8 | sing | 1.54Å | 1.53Å | |
| C6 | C13 | sing | 1.55Å | 1.52Å | |
| C6 | N | sing | 1.49Å | 1.47Å | |
| C7 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C80 | sing | 1.53Å | 1.53Å | |
| C10 | C80 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.54Å | 1.52Å | |
| C80 | O17 | sing | 1.45Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C80 | H80 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C1 | C14 | 120.3° | 119.8° |
| C1 | C11 | C7 | 120.1° | 120.2° |
| C11 | C1 | H1 | 119.8° | 120.1° |
| C1 | C11 | H11 | 120.0° | 119.9° |
| C1 | C14 | C3 | 119.5° | 119.7° |
| C1 | C14 | C5 | 119.8° | 120.2° |
| C14 | C1 | H1 | 119.9° | 120.1° |
| C3 | C2 | C7 | 120.2° | 120.2° |
| C2 | C3 | C14 | 120.1° | 119.8° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | H3 | 119.9° | 120.1° |
| C2 | C7 | C11 | 119.7° | 120.3° |
| C7 | C2 | H2 | 119.9° | 119.9° |
| C2 | C7 | H7 | 120.1° | 119.9° |
| C3 | C14 | C5 | 120.6° | 120.1° |
| C14 | C3 | H3 | 120.0° | 120.1° |
| C10 | C4 | C12 | 109.3° | 107.8° |
| C10 | C4 | N | 107.2° | 107.2° |
| C4 | C10 | C80 | 113.6° | 108.9° |
| C10 | C4 | H4 | 109.7° | 112.1° |
| C4 | C10 | H101 | 108.1° | 109.6° |
| C4 | C10 | H102 | 107.2° | 109.7° |
| C12 | C4 | N | 105.0° | 104.2° |
| C4 | C12 | C13 | 105.0° | 104.8° |
| C12 | C4 | H4 | 111.7° | 112.2° |
| C4 | C12 | H121 | 111.0° | 110.4° |
| C4 | C12 | H122 | 112.0° | 110.4° |
| C4 | N | C6 | 103.1° | 103.4° |
| N | C4 | H4 | 113.7° | 112.9° |
| C4 | N | H | 111.6° | 111.0° |
| C14 | C5 | O15 | 121.1° | 120.0° |
| C14 | C5 | O17 | 118.5° | 120.0° |
| O15 | C5 | O17 | 120.4° | 120.0° |
| C5 | O17 | C80 | 115.7° | 117.0° |
| C8 | C6 | C13 | 109.6° | 107.8° |
| C8 | C6 | N | 106.6° | 107.2° |
| C6 | C8 | C80 | 114.2° | 108.9° |
| C8 | C6 | H6 | 109.8° | 112.1° |
| C6 | C8 | H81C | 107.9° | 109.6° |
| C6 | C8 | H82C | 106.8° | 109.6° |
| C13 | C6 | N | 104.9° | 104.2° |
| C6 | C13 | C12 | 104.9° | 105.0° |
| C13 | C6 | H6 | 111.4° | 112.2° |
| C6 | C13 | H131 | 111.0° | 110.4° |
| C6 | C13 | H132 | 112.0° | 110.3° |
| C6 | N | H | 111.7° | 111.0° |
| N | C6 | H6 | 114.2° | 112.7° |
| C7 | C11 | H11 | 119.9° | 119.9° |
| C11 | C7 | H7 | 120.1° | 119.8° |
| C8 | C80 | C10 | 113.6° | 109.8° |
| C8 | C80 | O17 | 108.4° | 109.4° |
| C80 | C8 | H81C | 107.9° | 109.6° |
| C80 | C8 | H82C | 106.8° | 109.6° |
| C8 | C80 | H80 | 107.5° | 109.4° |
| C10 | C80 | O17 | 109.9° | 109.4° |
| C80 | C10 | H101 | 108.1° | 109.5° |
| C80 | C10 | H102 | 107.1° | 109.6° |
| C10 | C80 | H80 | 106.0° | 109.5° |
| C13 | C12 | H121 | 111.0° | 110.4° |
| C13 | C12 | H122 | 112.0° | 110.4° |
| C12 | C13 | H131 | 111.0° | 110.3° |
| C12 | C13 | H132 | 112.0° | 110.4° |
| O17 | C80 | H80 | 111.4° | 109.4° |
| H101 | C10 | H102 | 112.8° | 109.6° |
| H121 | C12 | H122 | 106.0° | 110.3° |
| H81C | C8 | H82C | 113.3° | 109.6° |
| H131 | C13 | H132 | 106.0° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C1 | C14 | H1 | 180.0° | 179.5° |
| C1 | C11 | C7 | C2 | 0.7° | 0.8° |
| C11 | C1 | C14 | C3 | 0.1° | 0.0° |
| C11 | C1 | C14 | C5 | 179.9° | 179.9° |
| C1 | C11 | C7 | H11 | 180.0° | 179.5° |
| C1 | C11 | C7 | H7 | 179.3° | 180.0° |
| C1 | C14 | C3 | C2 | 0.1° | 0.3° |
| C1 | C14 | C3 | C5 | 179.8° | 180.0° |
| C1 | C14 | C5 | O15 | 174.4° | 180.0° |
| C1 | C14 | C5 | O17 | 5.8° | 0.0° |
| C14 | C1 | C11 | C7 | 0.5° | 0.5° |
| C14 | C1 | C11 | H11 | 179.5° | 180.0° |
| C1 | C14 | C3 | H3 | 179.9° | 180.0° |
| C3 | C2 | C7 | H2 | 180.0° | 180.0° |
| C2 | C3 | C14 | H3 | 180.0° | 179.7° |
| C2 | C3 | C14 | C5 | 179.7° | 179.7° |
| C3 | C2 | C7 | C11 | 0.5° | 0.5° |
| C3 | C2 | C7 | H7 | 179.5° | 179.7° |
| C7 | C2 | C3 | C14 | 0.1° | 0.0° |
| C2 | C7 | C11 | H7 | 180.0° | 179.2° |
| C2 | C7 | C11 | H11 | 179.3° | 179.7° |
| C7 | C2 | C3 | H3 | 180.0° | 179.7° |
| C3 | C14 | C5 | O15 | 5.4° | 0.1° |
| C3 | C14 | C5 | O17 | 174.4° | 180.0° |
| C3 | C14 | C1 | H1 | 179.9° | 179.5° |
| C14 | C3 | C2 | H2 | 180.0° | 180.0° |
| C10 | C4 | C12 | N | 114.7° | 113.6° |
| C10 | C4 | C12 | H4 | 121.6° | 123.9° |
| C10 | C4 | N | H4 | 121.4° | 123.9° |
| C10 | C4 | N | C6 | 76.3° | 72.6° |
| C4 | C10 | C80 | C8 | 32.0° | 54.0° |
| C4 | C10 | C80 | H101 | 120.0° | 119.8° |
| C4 | C10 | C80 | H102 | 118.2° | 120.0° |
| C10 | C4 | C12 | C13 | 90.9° | 88.6° |
| C4 | C10 | C80 | O17 | 89.7° | 66.1° |
| C4 | C10 | H101 | H102 | 118.3° | 120.4° |
| C10 | C4 | C12 | H121 | 29.1° | 152.6° |
| C10 | C4 | C12 | H122 | 147.4° | 30.3° |
| C10 | C4 | N | H | 163.7° | 168.3° |
| C4 | C10 | C80 | H80 | 149.9° | 174.1° |
| C12 | C4 | N | H4 | 122.4° | 122.0° |
| C4 | C12 | C13 | C6 | 0.9° | 0.1° |
| C12 | C4 | N | C6 | 39.9° | 41.5° |
| C12 | C4 | C10 | C80 | 58.9° | 47.6° |
| C4 | C12 | C13 | H121 | 120.0° | 118.9° |
| C4 | C12 | C13 | H122 | 121.7° | 118.9° |
| C12 | C4 | C10 | H101 | 178.9° | 167.4° |
| C12 | C4 | C10 | H102 | 59.2° | 72.2° |
| C4 | C12 | H121 | H122 | 121.8° | 122.3° |
| C12 | C4 | N | H | 80.2° | 77.5° |
| C4 | C12 | C13 | H131 | 119.1° | 118.9° |
| C4 | C12 | C13 | H132 | 122.6° | 119.0° |
| C4 | N | C6 | C8 | 75.8° | 72.6° |
| C4 | N | C6 | C13 | 40.5° | 41.5° |
| C4 | N | C6 | H | 120.0° | 119.0° |
| N | C4 | C10 | C80 | 54.3° | 64.0° |
| N | C4 | C12 | C13 | 23.8° | 25.1° |
| N | C4 | C10 | H101 | 65.7° | 55.7° |
| N | C4 | C10 | H102 | 172.5° | 176.1° |
| N | C4 | C12 | H121 | 143.8° | 93.8° |
| N | C4 | C12 | H122 | 97.9° | 144.0° |
| C4 | N | C6 | H6 | 162.7° | 163.5° |
| C14 | C5 | O15 | O17 | 179.8° | 179.9° |
| C14 | C5 | O17 | C80 | 178.6° | 180.0° |
| C5 | C14 | C1 | H1 | 0.1° | 0.5° |
| C5 | C14 | C3 | H3 | 0.3° | 0.0° |
| O15 | C5 | O17 | C80 | 1.6° | 0.0° |
| C5 | O17 | C80 | C8 | 155.2° | 89.7° |
| C5 | O17 | C80 | C10 | 80.0° | 150.0° |
| C5 | O17 | C80 | H80 | 37.1° | 30.1° |
| C8 | C6 | C13 | N | 114.2° | 113.7° |
| C8 | C6 | C13 | H6 | 121.8° | 124.0° |
| C8 | C6 | N | H6 | 121.5° | 123.9° |
| C6 | C8 | C80 | H81C | 120.0° | 119.9° |
| C6 | C8 | C80 | H82C | 117.9° | 119.9° |
| C6 | C8 | C80 | C10 | 32.2° | 54.0° |
| C8 | C6 | C13 | C12 | 88.9° | 88.5° |
| C6 | C8 | C80 | O17 | 90.3° | 66.1° |
| C8 | C6 | N | H | 164.2° | 168.3° |
| C6 | C8 | H81C | H82C | 118.0° | 120.3° |
| C8 | C6 | C13 | H131 | 151.1° | 152.6° |
| C8 | C6 | C13 | H132 | 32.8° | 30.5° |
| C6 | C8 | C80 | H80 | 149.1° | 174.1° |
| C13 | C6 | N | H6 | 122.3° | 122.0° |
| C13 | C6 | C8 | C80 | 58.9° | 47.6° |
| C6 | C13 | C12 | H131 | 120.0° | 118.9° |
| C6 | C13 | C12 | H132 | 121.8° | 118.9° |
| C6 | C13 | C12 | H121 | 119.1° | 118.9° |
| C6 | C13 | C12 | H122 | 122.6° | 118.9° |
| C13 | C6 | N | H | 79.5° | 77.5° |
| C13 | C6 | C8 | H81C | 61.1° | 72.3° |
| C13 | C6 | C8 | H82C | 176.7° | 167.4° |
| C6 | C13 | H131 | H132 | 121.9° | 122.2° |
| N | C6 | C8 | C80 | 54.2° | 64.1° |
| N | C6 | C13 | C12 | 25.3° | 25.2° |
| C6 | N | C4 | H4 | 162.3° | 163.5° |
| N | C6 | C8 | H81C | 174.2° | 176.0° |
| N | C6 | C8 | H82C | 63.7° | 55.8° |
| N | C6 | C13 | H131 | 94.7° | 93.7° |
| N | C6 | C13 | H132 | 147.0° | 144.1° |
| C7 | C11 | C1 | H1 | 179.5° | 180.0° |
| C11 | C7 | C2 | H2 | 179.6° | 179.5° |
| C8 | C80 | C10 | O17 | 121.7° | 120.1° |
| C8 | C80 | C10 | H80 | 117.8° | 120.1° |
| C8 | C80 | O17 | H80 | 118.1° | 119.8° |
| C8 | C80 | C10 | H101 | 88.0° | 65.8° |
| C8 | C80 | C10 | H102 | 150.2° | 174.0° |
| C80 | C8 | C6 | H6 | 178.4° | 171.6° |
| C80 | C8 | H81C | H82C | 118.1° | 120.2° |
| C10 | C80 | O17 | H80 | 117.1° | 119.9° |
| C80 | C10 | C4 | H4 | 178.2° | 171.6° |
| C80 | C10 | H101 | H102 | 118.3° | 120.2° |
| C10 | C80 | C8 | H81C | 152.2° | 173.8° |
| C10 | C80 | C8 | H82C | 85.7° | 65.9° |
| C13 | C12 | C4 | H4 | 147.5° | 147.5° |
| C13 | C12 | H121 | H122 | 121.8° | 122.3° |
| C12 | C13 | C6 | H6 | 149.3° | 147.5° |
| C12 | C13 | H131 | H132 | 121.9° | 122.2° |
| O17 | C80 | C10 | H101 | 150.3° | 174.1° |
| O17 | C80 | C10 | H102 | 28.5° | 53.9° |
| O17 | C80 | C8 | H81C | 29.7° | 53.7° |
| O17 | C80 | C8 | H82C | 151.8° | 174.0° |
| H1 | C1 | C11 | H11 | 0.5° | 0.5° |
| H11 | C11 | C7 | H7 | 0.7° | 0.5° |
| H2 | C2 | C3 | H3 | 0.0° | 0.3° |
| H2 | C2 | C7 | H7 | 0.4° | 0.2° |
| H4 | C4 | C10 | H101 | 58.3° | 68.6° |
| H4 | C4 | C10 | H102 | 63.6° | 51.7° |
| H4 | C4 | C12 | H121 | 92.5° | 28.7° |
| H4 | C4 | C12 | H122 | 25.8° | 93.6° |
| H4 | C4 | N | H | 42.3° | 44.5° |
| H101 | C10 | C80 | H80 | 29.9° | 54.3° |
| H102 | C10 | C80 | H80 | 92.0° | 65.9° |
| H121 | C12 | C13 | H131 | 120.9° | 0.0° |
| H121 | C12 | C13 | H132 | 2.6° | 122.2° |
| H122 | C12 | C13 | H131 | 2.6° | 122.2° |
| H122 | C12 | C13 | H132 | 115.7° | 0.0° |
| H | N | C6 | H6 | 42.7° | 44.5° |
| H6 | C6 | C8 | H81C | 61.6° | 51.8° |
| H6 | C6 | C8 | H82C | 60.5° | 68.5° |
| H6 | C6 | C13 | H131 | 29.3° | 28.6° |
| H6 | C6 | C13 | H132 | 88.9° | 93.6° |
| H81C | C8 | C80 | H80 | 90.9° | 66.0° |
| H82C | C8 | C80 | H80 | 31.3° | 54.2° |
