6VD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C6 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.41Å | 1.47Å | Aromatic |
| C6 | N12 | sing | 1.34Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.48Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.34Å | Aromatic |
| C8 | O13 | sing | 1.36Å | 1.22Å | |
| C9 | C11 | sing | 1.51Å | 1.50Å | |
| C9 | N12 | doub | 1.31Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 121.1° | 120.8° |
| C1 | C2 | C4 | 120.5° | 121.0° |
| C2 | C1 | H1 | 119.5° | 119.6° |
| C1 | C2 | H2 | 119.8° | 119.5° |
| C1 | C3 | C5 | 117.7° | 119.7° |
| C3 | C1 | H1 | 119.5° | 119.6° |
| C1 | C3 | H3 | 121.1° | 120.2° |
| C2 | C4 | C6 | 119.4° | 119.7° |
| C4 | C2 | H2 | 119.7° | 119.5° |
| C2 | C4 | H4 | 120.3° | 120.1° |
| C3 | C5 | C6 | 122.1° | 119.7° |
| C3 | C5 | C8 | 118.4° | 121.4° |
| C5 | C3 | H3 | 121.1° | 120.1° |
| C4 | C6 | C5 | 119.2° | 119.1° |
| C4 | C6 | N12 | 120.1° | 121.0° |
| C6 | C4 | H4 | 120.3° | 120.1° |
| C6 | C5 | C8 | 119.5° | 118.9° |
| C5 | C6 | N12 | 120.8° | 120.0° |
| C5 | C8 | C7 | 118.0° | 117.9° |
| C5 | C8 | O13 | 120.3° | 121.0° |
| C6 | N12 | C9 | 119.0° | 121.6° |
| C8 | C7 | C9 | 117.2° | 119.8° |
| C7 | C8 | O13 | 121.7° | 121.0° |
| C8 | C7 | H7 | 121.4° | 120.2° |
| C7 | C9 | C11 | 118.5° | 119.1° |
| C7 | C9 | N12 | 125.5° | 121.8° |
| C9 | C7 | H7 | 121.4° | 120.1° |
| C8 | O13 | H13 | 109.5° | 113.9° |
| C11 | C9 | N12 | 115.9° | 119.1° |
| C9 | C11 | C10 | 112.3° | 109.5° |
| C9 | C11 | H111 | 108.8° | 109.5° |
| C9 | C11 | H112 | 108.8° | 109.5° |
| C10 | C11 | H111 | 108.7° | 109.4° |
| C10 | C11 | H112 | 108.7° | 109.5° |
| C11 | C10 | H101 | 109.5° | 109.4° |
| C11 | C10 | H102 | 109.5° | 109.4° |
| C11 | C10 | H103 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C4 | H2 | 180.0° | 180.0° |
| C2 | C1 | C3 | C5 | 0.3° | 0.0° |
| C1 | C2 | C4 | C6 | 0.9° | 0.1° |
| C2 | C1 | C3 | H3 | 179.7° | 180.0° |
| C1 | C2 | C4 | H4 | 179.1° | 180.0° |
| C3 | C1 | C2 | C4 | 1.1° | 0.0° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C1 | C3 | C5 | C6 | 0.8° | 0.0° |
| C1 | C3 | C5 | C8 | 179.9° | 180.0° |
| C3 | C1 | C2 | H2 | 178.8° | 180.0° |
| C2 | C4 | C6 | H4 | 180.0° | 180.0° |
| C2 | C4 | C6 | C5 | 0.2° | 0.0° |
| C2 | C4 | C6 | N12 | 179.0° | 180.0° |
| C4 | C2 | C1 | H1 | 178.8° | 179.7° |
| C3 | C5 | C6 | C4 | 1.1° | 0.0° |
| C3 | C5 | C6 | C8 | 179.3° | 179.9° |
| C3 | C5 | C6 | N12 | 179.9° | 180.0° |
| C3 | C5 | C8 | C7 | 179.8° | 180.0° |
| C3 | C5 | C8 | O13 | 1.5° | 0.1° |
| C5 | C3 | C1 | H1 | 179.6° | 179.7° |
| C4 | C6 | C5 | N12 | 178.8° | 180.0° |
| C4 | C6 | C5 | C8 | 179.6° | 179.9° |
| C4 | C6 | N12 | C9 | 179.8° | 179.9° |
| C6 | C4 | C2 | H2 | 179.1° | 180.0° |
| C6 | C5 | C8 | C7 | 0.4° | 0.0° |
| C6 | C5 | C8 | O13 | 179.1° | 179.9° |
| C5 | C6 | N12 | C9 | 1.0° | 0.0° |
| C6 | C5 | C3 | H3 | 179.2° | 180.0° |
| C5 | C6 | C4 | H4 | 179.8° | 180.0° |
| C8 | C5 | C6 | N12 | 0.8° | 0.0° |
| C5 | C8 | C7 | O13 | 178.7° | 179.9° |
| C5 | C8 | C7 | C9 | 0.2° | 0.0° |
| C8 | C5 | C3 | H3 | 0.1° | 0.1° |
| C5 | C8 | C7 | H7 | 179.8° | 180.0° |
| C5 | C8 | O13 | H13 | 180.0° | 90.1° |
| C6 | N12 | C9 | C7 | 0.8° | 0.0° |
| C6 | N12 | C9 | C11 | 178.7° | 180.0° |
| N12 | C6 | C4 | H4 | 1.0° | 0.0° |
| C8 | C7 | C9 | H7 | 180.0° | 180.0° |
| C8 | C7 | C9 | C11 | 178.2° | 180.0° |
| C8 | C7 | C9 | N12 | 0.4° | 0.0° |
| C7 | C8 | O13 | H13 | 1.4° | 90.0° |
| C9 | C7 | C8 | O13 | 178.9° | 179.9° |
| C7 | C9 | C11 | N12 | 178.0° | 180.0° |
| C7 | C9 | C11 | C10 | 102.5° | 125.0° |
| C7 | C9 | C11 | H111 | 17.9° | 115.0° |
| C7 | C9 | C11 | H112 | 137.1° | 5.0° |
| O13 | C8 | C7 | H7 | 1.1° | 0.1° |
| C9 | C11 | C10 | H111 | 120.4° | 120.0° |
| C9 | C11 | C10 | H112 | 120.4° | 120.0° |
| C11 | C9 | C7 | H7 | 1.8° | 0.0° |
| C9 | C11 | H111 | H112 | 118.7° | 120.0° |
| C9 | C11 | C10 | H101 | 180.0° | 60.0° |
| C9 | C11 | C10 | H102 | 60.0° | 59.9° |
| C9 | C11 | C10 | H103 | 60.0° | 180.0° |
| N12 | C9 | C11 | C10 | 79.5° | 55.0° |
| N12 | C9 | C7 | H7 | 179.6° | 180.0° |
| N12 | C9 | C11 | H111 | 160.0° | 65.0° |
| N12 | C9 | C11 | H112 | 40.9° | 175.0° |
| C10 | C11 | H111 | H112 | 118.7° | 120.0° |
| C11 | C10 | H101 | H102 | 120.0° | 119.9° |
| C11 | C10 | H101 | H103 | 120.0° | 120.0° |
| C11 | C10 | H102 | H103 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 1.2° | 0.3° |
| H1 | C1 | C3 | H3 | 0.4° | 0.3° |
| H2 | C2 | C4 | H4 | 0.9° | 0.0° |
| H111 | C11 | C10 | H101 | 59.6° | 179.9° |
| H111 | C11 | C10 | H102 | 179.6° | 60.0° |
| H111 | C11 | C10 | H103 | 60.5° | 60.0° |
| H112 | C11 | C10 | H101 | 59.5° | 60.1° |
| H112 | C11 | C10 | H102 | 60.4° | 180.0° |
| H112 | C11 | C10 | H103 | 179.6° | 60.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.1° |
