5RZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C10 | sing | 1.37Å | 1.33Å | |
| N14 | C10 | doub | 1.31Å | 1.33Å | |
| N14 | C8 | sing | 1.34Å | 1.34Å | |
| C10 | N16 | sing | 1.36Å | 1.36Å | |
| C8 | N15 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| N15 | C11 | sing | 1.37Å | 1.34Å | Aromatic |
| N16 | C9 | sing | 1.35Å | 1.38Å | |
| C6 | C9 | sing | 1.41Å | 1.40Å | |
| C6 | N17 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | O20 | doub | 1.22Å | 1.26Å | |
| C11 | N17 | doub | 1.31Å | 1.35Å | Aromatic |
| C11 | S21 | sing | 1.76Å | 1.73Å | |
| S21 | C13 | sing | 1.81Å | 1.89Å | |
| C3 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| BR1 | C7 | sing | 1.89Å | 1.86Å | |
| C7 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C12 | sing | 1.47Å | 1.59Å | |
| C4 | C2 | sing | 1.38Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C12 | O19 | doub | 1.21Å | 1.24Å | |
| 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 | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| N15 | H7 | sing | 0.97Å | 1.00Å | |
| N16 | H8 | sing | 0.97Å | 1.00Å | |
| N18 | H10 | sing | 0.97Å | 1.00Å | |
| N18 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C10 | N14 | 119.4° | 119.0° |
| N18 | C10 | N16 | 117.3° | 119.1° |
| C10 | N18 | H10 | 120.0° | 120.0° |
| C10 | N18 | H11 | 120.0° | 120.1° |
| C10 | N14 | C8 | 112.8° | 121.1° |
| N14 | C10 | N16 | 123.4° | 121.9° |
| N14 | C8 | N15 | 125.9° | 134.0° |
| N14 | C8 | C6 | 127.7° | 119.7° |
| C10 | N16 | C9 | 124.3° | 120.3° |
| C10 | N16 | H8 | 117.8° | 119.8° |
| N15 | C8 | C6 | 106.2° | 106.3° |
| C8 | N15 | C11 | 107.7° | 107.5° |
| C8 | N15 | H7 | 126.1° | 126.3° |
| C8 | C6 | C9 | 118.2° | 118.6° |
| C8 | C6 | N17 | 109.4° | 107.4° |
| N15 | C11 | N17 | 112.2° | 109.6° |
| N15 | C11 | S21 | 123.2° | 125.3° |
| C11 | N15 | H7 | 126.1° | 126.3° |
| N16 | C9 | C6 | 113.4° | 118.4° |
| N16 | C9 | O20 | 119.7° | 120.8° |
| C9 | N16 | H8 | 117.9° | 119.8° |
| C9 | C6 | N17 | 132.3° | 134.0° |
| C6 | C9 | O20 | 126.8° | 120.8° |
| C6 | N17 | C11 | 104.1° | 109.3° |
| N17 | C11 | S21 | 124.6° | 125.2° |
| C11 | S21 | C13 | 98.0° | 100.0° |
| S21 | C13 | C12 | 111.7° | 109.5° |
| S21 | C13 | H5 | 108.9° | 109.5° |
| S21 | C13 | H6 | 108.9° | 109.5° |
| C1 | C3 | C7 | 120.2° | 120.2° |
| C3 | C1 | C5 | 120.3° | 119.9° |
| C3 | C1 | H1 | 119.8° | 120.1° |
| C1 | C3 | H3 | 119.9° | 119.9° |
| C3 | C7 | BR1 | 123.1° | 119.9° |
| C3 | C7 | C4 | 117.9° | 120.3° |
| C7 | C3 | H3 | 119.9° | 119.9° |
| C1 | C5 | C2 | 117.7° | 119.6° |
| C1 | C5 | C12 | 129.8° | 120.2° |
| C5 | C1 | H1 | 119.9° | 120.0° |
| BR1 | C7 | C4 | 118.9° | 119.8° |
| C7 | C4 | C2 | 121.7° | 120.1° |
| C7 | C4 | H4 | 119.2° | 119.9° |
| C2 | C5 | C12 | 112.1° | 120.2° |
| C5 | C2 | C4 | 122.0° | 119.9° |
| C5 | C2 | H2 | 119.0° | 120.0° |
| C5 | C12 | C13 | 119.5° | 120.0° |
| C5 | C12 | O19 | 118.0° | 120.0° |
| C4 | C2 | H2 | 119.0° | 120.1° |
| C2 | C4 | H4 | 119.2° | 120.0° |
| C13 | C12 | O19 | 121.8° | 120.0° |
| C12 | C13 | H5 | 108.9° | 109.5° |
| C12 | C13 | H6 | 108.9° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H10 | N18 | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C10 | N14 | N16 | 179.8° | 179.4° |
| N18 | C10 | N14 | C8 | 179.6° | 179.7° |
| N18 | C10 | N16 | C9 | 179.8° | 180.0° |
| N18 | C10 | N16 | H8 | 0.1° | 0.7° |
| C10 | N18 | H10 | H11 | 180.0° | 179.9° |
| C10 | N14 | C8 | N15 | 176.5° | 180.0° |
| C10 | N14 | C8 | C6 | 1.1° | 0.1° |
| N14 | C10 | N16 | C9 | 0.0° | 0.7° |
| N14 | C10 | N16 | H8 | 180.0° | 180.0° |
| N14 | C10 | N18 | H10 | 0.0° | 179.3° |
| N14 | C10 | N18 | H11 | 180.0° | 0.6° |
| C8 | N14 | C10 | N16 | 0.2° | 0.3° |
| N14 | C8 | N15 | C6 | 176.2° | 179.9° |
| N14 | C8 | N15 | C11 | 174.9° | 179.9° |
| N14 | C8 | C6 | C9 | 1.6° | 0.1° |
| N14 | C8 | C6 | N17 | 178.7° | 179.8° |
| N14 | C8 | N15 | H7 | 5.1° | 0.1° |
| C10 | N16 | C9 | H8 | 180.0° | 179.3° |
| C10 | N16 | C9 | C6 | 0.4° | 0.6° |
| C10 | N16 | C9 | O20 | 179.1° | 179.4° |
| N16 | C10 | N18 | H10 | 179.8° | 0.1° |
| N16 | C10 | N18 | H11 | 0.2° | 180.0° |
| C8 | N15 | C11 | H7 | 180.0° | 180.0° |
| N15 | C8 | C6 | C9 | 177.8° | 180.0° |
| N15 | C8 | C6 | N17 | 2.5° | 0.2° |
| C8 | N15 | C11 | N17 | 5.0° | 0.2° |
| C8 | N15 | C11 | S21 | 177.7° | 179.9° |
| C6 | C8 | N15 | C11 | 1.4° | 0.0° |
| C8 | C6 | C9 | N16 | 1.1° | 0.3° |
| C8 | C6 | C9 | N17 | 179.6° | 179.8° |
| C8 | C6 | C9 | O20 | 179.6° | 179.7° |
| C8 | C6 | N17 | C11 | 5.3° | 0.3° |
| C6 | C8 | N15 | H7 | 178.7° | 180.0° |
| N15 | C11 | N17 | C6 | 6.3° | 0.4° |
| N15 | C11 | N17 | S21 | 177.2° | 179.6° |
| N15 | C11 | S21 | C13 | 103.3° | 179.6° |
| N16 | C9 | C6 | O20 | 178.5° | 180.0° |
| N16 | C9 | C6 | N17 | 179.2° | 180.0° |
| C9 | C6 | N17 | C11 | 175.0° | 179.9° |
| C6 | C9 | N16 | H8 | 179.6° | 179.9° |
| N17 | C6 | C9 | O20 | 0.7° | 0.1° |
| C6 | N17 | C11 | S21 | 176.4° | 180.0° |
| O20 | C9 | N16 | H8 | 1.0° | 0.1° |
| N17 | C11 | S21 | C13 | 79.8° | 0.0° |
| N17 | C11 | N15 | H7 | 175.0° | 179.8° |
| C11 | S21 | C13 | C12 | 39.1° | 180.0° |
| C11 | S21 | C13 | H5 | 81.2° | 60.0° |
| C11 | S21 | C13 | H6 | 159.4° | 60.0° |
| S21 | C11 | N15 | H7 | 2.2° | 0.2° |
| S21 | C13 | C12 | C5 | 94.7° | 180.0° |
| S21 | C13 | C12 | H5 | 120.3° | 120.0° |
| S21 | C13 | C12 | H6 | 120.3° | 120.0° |
| S21 | C13 | C12 | O19 | 94.9° | 0.0° |
| S21 | C13 | H5 | H6 | 119.0° | 120.0° |
| C1 | C3 | C7 | H3 | 180.0° | 180.0° |
| C3 | C1 | C5 | H1 | 180.0° | 179.7° |
| C1 | C3 | C7 | BR1 | 178.0° | 180.0° |
| C1 | C3 | C7 | C4 | 4.3° | 0.0° |
| C3 | C1 | C5 | C2 | 2.2° | 0.3° |
| C3 | C1 | C5 | C12 | 175.1° | 179.7° |
| C7 | C3 | C1 | C5 | 4.3° | 0.0° |
| C3 | C7 | BR1 | C4 | 177.7° | 180.0° |
| C3 | C7 | C4 | C2 | 2.4° | 0.3° |
| C7 | C3 | C1 | H1 | 175.7° | 179.7° |
| C3 | C7 | C4 | H4 | 177.7° | 179.7° |
| C1 | C5 | C2 | C12 | 174.1° | 180.0° |
| C1 | C5 | C2 | C4 | 0.2° | 0.6° |
| C1 | C5 | C12 | C13 | 11.6° | 180.0° |
| C1 | C5 | C12 | O19 | 177.7° | 0.0° |
| C1 | C5 | C2 | H2 | 179.8° | 180.0° |
| C5 | C1 | C3 | H3 | 175.7° | 180.0° |
| BR1 | C7 | C4 | C2 | 179.8° | 179.7° |
| BR1 | C7 | C3 | H3 | 2.0° | 0.1° |
| BR1 | C7 | C4 | H4 | 0.1° | 0.3° |
| C7 | C4 | C2 | C5 | 0.3° | 0.6° |
| C7 | C4 | C2 | H4 | 180.0° | 180.0° |
| C7 | C4 | C2 | H2 | 179.7° | 180.0° |
| C4 | C7 | C3 | H3 | 175.7° | 180.0° |
| C5 | C2 | C4 | H2 | 180.0° | 179.4° |
| C2 | C5 | C12 | C13 | 161.7° | 0.0° |
| C2 | C5 | C12 | O19 | 9.1° | 180.0° |
| C2 | C5 | C1 | H1 | 177.8° | 180.0° |
| C5 | C2 | C4 | H4 | 179.7° | 179.4° |
| C12 | C5 | C2 | C4 | 174.3° | 179.4° |
| C5 | C12 | C13 | O19 | 170.4° | 180.0° |
| C12 | C5 | C1 | H1 | 4.9° | 0.0° |
| C12 | C5 | C2 | H2 | 5.7° | 0.0° |
| C5 | C12 | C13 | H5 | 144.9° | 60.0° |
| C5 | C12 | C13 | H6 | 25.6° | 60.0° |
| C12 | C13 | H5 | H6 | 119.0° | 120.0° |
| O19 | C12 | C13 | H5 | 25.5° | 120.0° |
| O19 | C12 | C13 | H6 | 144.8° | 120.0° |
| H1 | C1 | C3 | H3 | 4.3° | 0.2° |
| H2 | C2 | C4 | H4 | 0.3° | 0.0° |
