4S4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C19 | sing | 1.89Å | 1.89Å | |
| C19 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C21 | doub | 1.36Å | 1.36Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| BR2 | C21 | sing | 1.89Å | 1.90Å | |
| C21 | N23 | sing | 1.36Å | 1.36Å | Aromatic |
| C17 | N23 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C2 | sing | 1.47Å | 1.47Å | |
| N3 | C2 | sing | 1.35Å | 1.36Å | |
| N3 | C4 | sing | 1.39Å | 1.40Å | |
| C9 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | O1 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| O16 | C14 | doub | 1.21Å | 1.34Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C10 | sing | 1.48Å | 1.48Å | |
| C14 | O15 | sing | 1.34Å | 1.21Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| N12 | C10 | sing | 1.35Å | 1.35Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| C10 | O11 | doub | 1.22Å | 1.21Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N12 | H7 | sing | 0.97Å | 1.00Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| O15 | H10 | sing | 0.97Å | 0.95Å | |
| N23 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C19 | C18 | 123.1° | 126.1° |
| BR1 | C19 | C21 | 129.1° | 126.1° |
| C18 | C19 | C21 | 107.8° | 107.9° |
| C19 | C18 | C17 | 107.9° | 107.1° |
| C19 | C18 | H4 | 126.0° | 126.4° |
| C19 | C21 | BR2 | 128.6° | 125.6° |
| C19 | C21 | N23 | 107.9° | 108.8° |
| C18 | C17 | N23 | 106.6° | 107.6° |
| C18 | C17 | C2 | 127.6° | 126.2° |
| C17 | C18 | H4 | 126.1° | 126.5° |
| BR2 | C21 | N23 | 123.4° | 125.6° |
| C21 | N23 | C17 | 109.8° | 108.6° |
| C21 | N23 | H11 | 125.1° | 125.7° |
| N23 | C17 | C2 | 125.7° | 126.2° |
| C17 | N23 | H11 | 125.1° | 125.7° |
| C17 | C2 | N3 | 118.9° | 120.0° |
| C17 | C2 | O1 | 117.9° | 120.0° |
| C2 | N3 | C4 | 127.6° | 120.0° |
| N3 | C2 | O1 | 123.2° | 120.0° |
| C2 | N3 | H5 | 116.2° | 120.1° |
| N3 | C4 | C9 | 117.4° | 119.9° |
| N3 | C4 | C5 | 123.7° | 119.9° |
| C4 | N3 | H5 | 116.2° | 120.0° |
| C4 | C9 | C8 | 121.0° | 120.1° |
| C9 | C4 | C5 | 118.9° | 120.1° |
| C4 | C9 | H6 | 119.5° | 119.9° |
| C9 | C8 | C7 | 120.1° | 119.9° |
| C9 | C8 | H3 | 119.9° | 120.0° |
| C8 | C9 | H6 | 119.5° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C4 | C5 | H1 | 119.8° | 120.0° |
| C8 | C7 | C6 | 119.2° | 119.9° |
| C8 | C7 | C10 | 120.5° | 120.1° |
| C7 | C8 | H3 | 120.0° | 120.1° |
| O16 | C14 | O15 | 119.6° | 120.0° |
| O16 | C14 | C13 | 120.9° | 120.0° |
| C5 | C6 | C7 | 120.4° | 119.9° |
| C6 | C5 | H1 | 119.8° | 120.0° |
| C5 | C6 | H2 | 119.8° | 120.0° |
| C6 | C7 | C10 | 120.3° | 120.1° |
| C7 | C6 | H2 | 119.8° | 120.0° |
| C7 | C10 | N12 | 120.7° | 120.0° |
| C7 | C10 | O11 | 119.1° | 120.0° |
| O15 | C14 | C13 | 119.5° | 120.0° |
| C14 | O15 | H10 | 109.5° | 117.0° |
| C14 | C13 | N12 | 111.2° | 109.5° |
| C14 | C13 | H8 | 109.0° | 109.4° |
| C14 | C13 | H9 | 109.0° | 109.5° |
| C10 | N12 | C13 | 121.2° | 120.0° |
| N12 | C10 | O11 | 120.1° | 120.0° |
| C10 | N12 | H7 | 119.4° | 120.0° |
| C13 | N12 | H7 | 119.4° | 120.0° |
| N12 | C13 | H8 | 109.1° | 109.5° |
| N12 | C13 | H9 | 109.1° | 109.5° |
| H8 | C13 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C19 | C18 | C21 | 179.7° | 180.0° |
| BR1 | C19 | C18 | C17 | 179.7° | 180.0° |
| BR1 | C19 | C21 | BR2 | 0.1° | 0.0° |
| BR1 | C19 | C21 | N23 | 179.9° | 180.0° |
| BR1 | C19 | C18 | H4 | 0.3° | 0.0° |
| C19 | C18 | C17 | H4 | 180.0° | 179.9° |
| C18 | C19 | C21 | BR2 | 179.6° | 180.0° |
| C18 | C19 | C21 | N23 | 0.4° | 0.0° |
| C19 | C18 | C17 | N23 | 0.6° | 0.0° |
| C19 | C18 | C17 | C2 | 179.3° | 179.8° |
| C21 | C19 | C18 | C17 | 0.6° | 0.0° |
| C19 | C21 | BR2 | N23 | 180.0° | 180.0° |
| C19 | C21 | N23 | C17 | 0.1° | 0.0° |
| C21 | C19 | C18 | H4 | 179.4° | 180.0° |
| C19 | C21 | N23 | H11 | 179.9° | 179.7° |
| C18 | C17 | N23 | C21 | 0.3° | 0.0° |
| C18 | C17 | N23 | C2 | 178.8° | 179.7° |
| C18 | C17 | C2 | N3 | 24.9° | 179.9° |
| C18 | C17 | C2 | O1 | 156.2° | 0.3° |
| C18 | C17 | N23 | H11 | 179.7° | 179.7° |
| BR2 | C21 | N23 | C17 | 179.9° | 180.0° |
| BR2 | C21 | N23 | H11 | 0.1° | 0.3° |
| C21 | N23 | C17 | H11 | 180.0° | 179.7° |
| C21 | N23 | C17 | C2 | 179.1° | 179.7° |
| N23 | C17 | C2 | N3 | 153.7° | 0.3° |
| N23 | C17 | C2 | O1 | 25.3° | 180.0° |
| N23 | C17 | C18 | H4 | 179.4° | 180.0° |
| C17 | C2 | N3 | O1 | 178.9° | 179.8° |
| C17 | C2 | N3 | C4 | 179.1° | 175.0° |
| C2 | C17 | C18 | H4 | 0.7° | 0.3° |
| C17 | C2 | N3 | H5 | 0.9° | 5.0° |
| C2 | C17 | N23 | H11 | 0.9° | 0.0° |
| C2 | N3 | C4 | H5 | 180.0° | 180.0° |
| C2 | N3 | C4 | C9 | 145.7° | 146.7° |
| C2 | N3 | C4 | C5 | 37.6° | 33.6° |
| N3 | C4 | C9 | C5 | 176.9° | 179.8° |
| N3 | C4 | C9 | C8 | 178.7° | 179.7° |
| C4 | N3 | C2 | O1 | 0.2° | 5.3° |
| N3 | C4 | C5 | C6 | 178.6° | 180.0° |
| N3 | C4 | C5 | H1 | 1.5° | 0.1° |
| N3 | C4 | C9 | H6 | 1.3° | 0.3° |
| C4 | C9 | C8 | H6 | 180.0° | 179.4° |
| C4 | C9 | C8 | C7 | 0.9° | 0.6° |
| C9 | C4 | C5 | C6 | 1.9° | 0.2° |
| C9 | C4 | C5 | H1 | 178.2° | 179.7° |
| C4 | C9 | C8 | H3 | 179.1° | 179.8° |
| C9 | C4 | N3 | H5 | 34.3° | 33.3° |
| C8 | C9 | C4 | C5 | 1.8° | 0.5° |
| C9 | C8 | C7 | H3 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 0.1° | 0.3° |
| C9 | C8 | C7 | C10 | 179.9° | 179.7° |
| O1 | C2 | N3 | H5 | 179.8° | 174.7° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.1° | 0.1° |
| C4 | C5 | C6 | H2 | 178.9° | 179.9° |
| C5 | C4 | N3 | H5 | 142.4° | 146.4° |
| C5 | C4 | C9 | H6 | 178.3° | 179.9° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C8 | C7 | C6 | C10 | 180.0° | 180.0° |
| C8 | C7 | C10 | N12 | 45.1° | 0.0° |
| C8 | C7 | C10 | O11 | 135.1° | 180.0° |
| C8 | C7 | C6 | H2 | 179.8° | 180.0° |
| C7 | C8 | C9 | H6 | 179.1° | 180.0° |
| O16 | C14 | O15 | C13 | 180.0° | 180.0° |
| O16 | C14 | C13 | N12 | 9.9° | 0.0° |
| O16 | C14 | C13 | H8 | 130.2° | 120.0° |
| O16 | C14 | C13 | H9 | 110.4° | 120.0° |
| O16 | C14 | O15 | H10 | 0.0° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C10 | 179.8° | 180.0° |
| C6 | C7 | C10 | N12 | 134.9° | 180.0° |
| C6 | C7 | C10 | O11 | 44.9° | 0.0° |
| C7 | C6 | C5 | H1 | 178.9° | 179.9° |
| C6 | C7 | C8 | H3 | 179.9° | 180.0° |
| C7 | C10 | N12 | O11 | 179.8° | 179.9° |
| C7 | C10 | N12 | C13 | 179.5° | 180.0° |
| C10 | C7 | C6 | H2 | 0.2° | 0.0° |
| C10 | C7 | C8 | H3 | 0.1° | 0.0° |
| C7 | C10 | N12 | H7 | 0.5° | 0.1° |
| O15 | C14 | C13 | N12 | 170.1° | 180.0° |
| O15 | C14 | C13 | H8 | 49.9° | 60.0° |
| O15 | C14 | C13 | H9 | 69.6° | 60.0° |
| C14 | C13 | N12 | C10 | 165.3° | 180.0° |
| C14 | C13 | N12 | H8 | 120.3° | 119.9° |
| C14 | C13 | N12 | H9 | 120.3° | 120.0° |
| C14 | C13 | N12 | H7 | 14.7° | 0.0° |
| C14 | C13 | H8 | H9 | 119.2° | 120.0° |
| C13 | C14 | O15 | H10 | 179.9° | 179.9° |
| C10 | N12 | C13 | H7 | 180.0° | 179.9° |
| C10 | N12 | C13 | H8 | 45.0° | 60.0° |
| C10 | N12 | C13 | H9 | 74.5° | 60.0° |
| C13 | N12 | C10 | O11 | 0.2° | 0.0° |
| N12 | C13 | H8 | H9 | 119.2° | 120.0° |
| O11 | C10 | N12 | H7 | 179.8° | 180.0° |
| H1 | C5 | C6 | H2 | 1.1° | 0.0° |
| H3 | C8 | C9 | H6 | 0.9° | 0.3° |
| H7 | N12 | C13 | H8 | 135.0° | 119.9° |
| H7 | N12 | C13 | H9 | 105.5° | 120.0° |
