1AV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| N20 | C21 | sing | 1.32Å | 1.35Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C14 | sing | 1.48Å | 1.48Å | |
| S15 | C14 | sing | 1.76Å | 1.75Å | Aromatic |
| S15 | C2 | sing | 1.76Å | 1.69Å | Aromatic |
| C14 | N13 | doub | 1.29Å | 1.36Å | Aromatic |
| C2 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.48Å | Aromatic |
| N13 | C3 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.42Å | 1.48Å | Aromatic |
| C6 | N7 | sing | 1.38Å | 1.35Å | |
| C6 | N5 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | N8 | sing | 1.39Å | 1.35Å | |
| C12 | N8 | sing | 1.37Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| N8 | C9 | sing | 1.36Å | 1.33Å | Aromatic |
| C11 | N10 | sing | 1.34Å | 1.36Å | Aromatic |
| C9 | N10 | doub | 1.30Å | 1.36Å | Aromatic |
| N7 | H1 | sing | 0.97Å | 1.00Å | |
| N7 | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N20 | C21 | 121.9° | 121.8° |
| N20 | C19 | C18 | 120.3° | 121.1° |
| N20 | C19 | H7 | 119.8° | 119.4° |
| N20 | C21 | C16 | 120.0° | 120.6° |
| N20 | C21 | H6 | 120.0° | 119.7° |
| C19 | C18 | C17 | 119.3° | 119.3° |
| C18 | C19 | H7 | 119.8° | 119.5° |
| C19 | C18 | H8 | 120.3° | 120.3° |
| C21 | C16 | C17 | 120.0° | 118.9° |
| C21 | C16 | C14 | 123.2° | 120.5° |
| C16 | C21 | H6 | 120.0° | 119.7° |
| C18 | C17 | C16 | 118.5° | 118.3° |
| C17 | C18 | H8 | 120.3° | 120.4° |
| C18 | C17 | H9 | 120.7° | 120.8° |
| C17 | C16 | C14 | 116.8° | 120.5° |
| C16 | C17 | H9 | 120.8° | 120.9° |
| C16 | C14 | S15 | 121.5° | 124.8° |
| C16 | C14 | N13 | 126.0° | 124.9° |
| C14 | S15 | C2 | 90.3° | 90.4° |
| S15 | C14 | N13 | 112.5° | 110.3° |
| S15 | C2 | N1 | 127.9° | 132.0° |
| S15 | C2 | C3 | 112.2° | 108.3° |
| C14 | N13 | C3 | 114.9° | 117.9° |
| N1 | C2 | C3 | 119.9° | 119.7° |
| C2 | N1 | C6 | 119.6° | 120.9° |
| C2 | C3 | N13 | 110.0° | 113.0° |
| C2 | C3 | C4 | 117.8° | 117.1° |
| N13 | C3 | C4 | 132.2° | 129.9° |
| N1 | C6 | N7 | 119.7° | 119.1° |
| N1 | C6 | N5 | 123.4° | 121.7° |
| C3 | C4 | N5 | 116.2° | 119.2° |
| C3 | C4 | N8 | 121.9° | 120.4° |
| N7 | C6 | N5 | 116.9° | 119.2° |
| C6 | N7 | H1 | 109.5° | 120.0° |
| C6 | N7 | H2 | 109.5° | 120.0° |
| C6 | N5 | C4 | 123.0° | 121.4° |
| N5 | C4 | N8 | 121.8° | 120.4° |
| C4 | N8 | C12 | 123.7° | 126.5° |
| C4 | N8 | C9 | 122.2° | 126.5° |
| N8 | C12 | C11 | 104.1° | 106.9° |
| C12 | N8 | C9 | 114.1° | 107.0° |
| N8 | C12 | H3 | 128.0° | 126.6° |
| C12 | C11 | N10 | 108.3° | 108.2° |
| C11 | C12 | H3 | 127.9° | 126.5° |
| C12 | C11 | H4 | 125.8° | 125.9° |
| N8 | C9 | N10 | 104.5° | 108.5° |
| N8 | C9 | H5 | 127.7° | 125.8° |
| C11 | N10 | C9 | 109.1° | 109.4° |
| N10 | C11 | H4 | 125.9° | 125.9° |
| N10 | C9 | H5 | 127.8° | 125.7° |
| H1 | N7 | H2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N20 | C19 | C18 | H7 | 180.0° | 179.9° |
| C19 | N20 | C21 | C16 | 1.3° | 0.1° |
| N20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | N20 | C21 | H6 | 178.7° | 180.0° |
| N20 | C19 | C18 | H8 | 179.9° | 179.9° |
| C21 | N20 | C19 | C18 | 1.0° | 0.1° |
| N20 | C21 | C16 | H6 | 180.0° | 179.9° |
| N20 | C21 | C16 | C17 | 0.7° | 0.0° |
| N20 | C21 | C16 | C14 | 179.5° | 179.8° |
| C21 | N20 | C19 | H7 | 179.1° | 180.0° |
| C19 | C18 | C17 | H8 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.4° | 0.1° |
| C19 | C18 | C17 | H9 | 179.6° | 179.7° |
| C21 | C16 | C17 | C18 | 0.1° | 0.1° |
| C21 | C16 | C17 | C14 | 178.9° | 179.8° |
| C21 | C16 | C14 | S15 | 9.2° | 179.8° |
| C21 | C16 | C14 | N13 | 169.6° | 0.2° |
| C21 | C16 | C17 | H9 | 179.9° | 179.7° |
| C18 | C17 | C16 | H9 | 180.0° | 179.6° |
| C18 | C17 | C16 | C14 | 178.8° | 179.7° |
| C17 | C18 | C19 | H7 | 179.9° | 179.9° |
| C17 | C16 | C14 | S15 | 172.0° | 0.0° |
| C17 | C16 | C14 | N13 | 9.2° | 180.0° |
| C17 | C16 | C21 | H6 | 179.3° | 179.9° |
| C16 | C17 | C18 | H8 | 179.6° | 180.0° |
| C16 | C14 | S15 | N13 | 179.0° | 180.0° |
| C16 | C14 | S15 | C2 | 179.4° | 179.8° |
| C16 | C14 | N13 | C3 | 179.5° | 180.0° |
| C14 | C16 | C21 | H6 | 0.5° | 0.3° |
| C14 | C16 | C17 | H9 | 1.3° | 0.1° |
| C14 | S15 | C2 | N1 | 179.8° | 179.8° |
| C14 | S15 | C2 | C3 | 0.2° | 0.3° |
| S15 | C14 | N13 | C3 | 0.5° | 0.0° |
| C2 | S15 | C14 | N13 | 0.4° | 0.2° |
| S15 | C2 | N1 | C3 | 179.6° | 179.5° |
| S15 | C2 | C3 | N13 | 0.1° | 0.3° |
| S15 | C2 | N1 | C6 | 179.8° | 179.5° |
| S15 | C2 | C3 | C4 | 179.2° | 179.9° |
| C14 | N13 | C3 | C2 | 0.4° | 0.2° |
| C14 | N13 | C3 | C4 | 179.4° | 179.9° |
| N1 | C2 | C3 | N13 | 179.6° | 180.0° |
| N1 | C2 | C3 | C4 | 0.4° | 0.3° |
| C2 | N1 | C6 | N7 | 179.9° | 179.9° |
| C2 | N1 | C6 | N5 | 0.9° | 0.2° |
| C2 | C3 | N13 | C4 | 179.0° | 179.7° |
| C3 | C2 | N1 | C6 | 0.6° | 0.0° |
| C2 | C3 | C4 | N5 | 1.3° | 0.3° |
| C2 | C3 | C4 | N8 | 179.9° | 179.8° |
| N13 | C3 | C4 | N5 | 179.8° | 180.0° |
| N13 | C3 | C4 | N8 | 1.3° | 0.1° |
| N1 | C6 | N7 | N5 | 179.3° | 179.7° |
| N1 | C6 | N5 | C4 | 0.1° | 0.3° |
| N1 | C6 | N7 | H1 | 0.0° | 179.7° |
| N1 | C6 | N7 | H2 | 120.0° | 0.0° |
| C3 | C4 | N5 | C6 | 1.2° | 0.0° |
| C3 | C4 | N5 | N8 | 178.6° | 180.0° |
| C3 | C4 | N8 | C12 | 11.6° | 145.3° |
| C3 | C4 | N8 | C9 | 170.9° | 35.0° |
| N7 | C6 | N5 | C4 | 179.1° | 180.0° |
| C6 | N7 | H1 | H2 | 120.0° | 179.7° |
| C6 | N5 | C4 | N8 | 179.7° | 180.0° |
| N5 | C6 | N7 | H1 | 179.3° | 0.0° |
| N5 | C6 | N7 | H2 | 59.3° | 179.7° |
| N5 | C4 | N8 | C12 | 166.9° | 34.7° |
| N5 | C4 | N8 | C9 | 10.6° | 145.0° |
| C4 | N8 | C12 | C9 | 177.7° | 179.8° |
| C4 | N8 | C12 | C11 | 178.5° | 180.0° |
| C4 | N8 | C9 | N10 | 178.7° | 179.8° |
| C4 | N8 | C12 | H3 | 1.5° | 0.0° |
| C4 | N8 | C9 | H5 | 1.3° | 0.0° |
| N8 | C12 | C11 | H3 | 180.0° | 179.9° |
| N8 | C12 | C11 | N10 | 0.4° | 0.0° |
| C12 | N8 | C9 | N10 | 1.0° | 0.5° |
| N8 | C12 | C11 | H4 | 179.6° | 180.0° |
| C12 | N8 | C9 | H5 | 179.0° | 179.8° |
| C11 | C12 | N8 | C9 | 0.9° | 0.3° |
| C12 | C11 | N10 | H4 | 180.0° | 180.0° |
| C12 | C11 | N10 | C9 | 0.2° | 0.3° |
| N8 | C9 | N10 | C11 | 0.7° | 0.5° |
| N8 | C9 | N10 | H5 | 180.0° | 179.8° |
| C9 | N8 | C12 | H3 | 179.2° | 179.8° |
| N10 | C11 | C12 | H3 | 179.7° | 179.9° |
| C11 | N10 | C9 | H5 | 179.3° | 179.8° |
| C9 | N10 | C11 | H4 | 179.8° | 179.7° |
| H3 | C12 | C11 | H4 | 0.4° | 0.0° |
| H7 | C19 | C18 | H8 | 0.1° | 0.0° |
| H8 | C18 | C17 | H9 | 0.4° | 0.4° |
