5J4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | N15 | sing | 1.40Å | 1.41Å | |
| C2 | C3 | doub | 1.36Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.32Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | N7 | sing | 1.34Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | S9 | sing | 1.76Å | 1.69Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.51Å | |
| C8 | N7 | doub | 1.29Å | 1.32Å | Aromatic |
| C8 | S9 | sing | 1.76Å | 1.68Å | Aromatic |
| C10 | S11 | sing | 1.76Å | 1.58Å | Aromatic |
| C10 | N14 | doub | 1.31Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.46Å | Aromatic |
| C12 | S11 | sing | 1.76Å | 1.56Å | Aromatic |
| C13 | N14 | sing | 1.31Å | 1.55Å | Aromatic |
| C13 | O20 | sing | 1.36Å | 1.39Å | |
| N15 | C16 | sing | 1.34Å | 1.49Å | |
| C16 | C17 | doub | 1.48Å | 1.41Å | |
| C16 | C19 | sing | 1.48Å | 1.42Å | |
| C17 | C18 | sing | 1.41Å | 1.62Å | |
| C18 | C19 | doub | 1.41Å | 1.61Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| N15 | H7 | sing | 0.97Å | 1.00Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| O20 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.8° | 119.8° |
| C2 | C1 | N15 | 121.8° | 120.1° |
| C1 | C2 | C3 | 121.5° | 120.8° |
| C1 | C2 | H1 | 119.3° | 119.6° |
| C6 | C1 | N15 | 118.4° | 120.1° |
| C1 | C6 | C5 | 118.4° | 120.0° |
| C1 | C6 | H3 | 120.8° | 120.0° |
| C1 | N15 | C16 | 123.4° | 120.0° |
| C1 | N15 | H7 | 118.3° | 120.0° |
| C2 | C3 | C4 | 119.5° | 120.6° |
| C3 | C2 | H1 | 119.3° | 119.6° |
| C2 | C3 | H2 | 120.3° | 119.7° |
| C3 | C4 | C5 | 121.4° | 118.4° |
| C3 | C4 | N7 | 125.3° | 128.6° |
| C4 | C3 | H2 | 120.3° | 119.7° |
| C5 | C4 | N7 | 113.4° | 113.0° |
| C4 | C5 | C6 | 119.5° | 120.4° |
| C4 | C5 | S9 | 108.4° | 108.4° |
| C4 | N7 | C8 | 111.4° | 118.0° |
| C6 | C5 | S9 | 132.1° | 131.2° |
| C5 | C6 | H3 | 120.8° | 120.1° |
| C5 | S9 | C8 | 93.1° | 90.3° |
| C10 | C8 | N7 | 124.5° | 124.8° |
| C10 | C8 | S9 | 121.8° | 124.9° |
| C8 | C10 | S11 | 131.6° | 125.4° |
| C8 | C10 | N14 | 120.2° | 125.4° |
| N7 | C8 | S9 | 113.7° | 110.3° |
| S11 | C10 | N14 | 108.2° | 109.2° |
| C10 | S11 | C12 | 104.0° | 89.8° |
| C10 | N14 | C13 | 112.5° | 117.0° |
| C13 | C12 | S11 | 109.7° | 108.2° |
| C12 | C13 | N14 | 105.6° | 115.7° |
| C12 | C13 | O20 | 130.2° | 122.1° |
| C13 | C12 | H5 | 125.2° | 125.9° |
| S11 | C12 | H5 | 125.1° | 125.9° |
| N14 | C13 | O20 | 124.2° | 122.1° |
| C13 | O20 | H17 | 109.5° | 114.0° |
| N15 | C16 | C17 | 110.6° | 135.6° |
| N15 | C16 | C19 | 109.9° | 135.7° |
| C16 | N15 | H7 | 118.3° | 120.0° |
| C17 | C16 | C19 | 98.6° | 88.7° |
| C16 | C17 | C18 | 83.0° | 88.6° |
| C16 | C17 | H9 | 138.5° | 135.7° |
| C16 | C19 | C18 | 82.8° | 88.6° |
| C16 | C19 | H13 | 138.6° | 135.7° |
| C17 | C18 | C19 | 83.4° | 94.1° |
| C18 | C17 | H9 | 138.5° | 135.7° |
| C17 | C18 | H11 | 138.3° | 133.0° |
| C19 | C18 | H11 | 138.3° | 132.9° |
| C18 | C19 | H13 | 138.6° | 135.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N15 | 179.1° | 179.7° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C5 | 1.3° | 0.0° |
| C2 | C1 | N15 | C16 | 10.9° | 29.2° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C2 | C1 | C6 | H3 | 178.7° | 180.0° |
| C2 | C1 | N15 | H7 | 169.1° | 150.8° |
| C6 | C1 | C2 | C3 | 1.0° | 0.1° |
| C1 | C6 | C5 | C4 | 1.0° | 0.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | S9 | 179.2° | 179.9° |
| C6 | C1 | N15 | C16 | 170.0° | 150.5° |
| C6 | C1 | C2 | H1 | 179.0° | 180.0° |
| C6 | C1 | N15 | H7 | 10.0° | 29.5° |
| N15 | C1 | C2 | C3 | 179.9° | 179.8° |
| N15 | C1 | C6 | C5 | 179.6° | 179.7° |
| C1 | N15 | C16 | H7 | 180.0° | 180.0° |
| C1 | N15 | C16 | C17 | 74.9° | 174.5° |
| C1 | N15 | C16 | C19 | 177.4° | 5.8° |
| N15 | C1 | C2 | H1 | 0.1° | 0.3° |
| N15 | C1 | C6 | H3 | 0.4° | 0.3° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | N7 | 180.0° | 180.0° |
| C3 | C4 | C5 | N7 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | S9 | 179.8° | 180.0° |
| C3 | C4 | N7 | C8 | 179.8° | 180.0° |
| C4 | C3 | C2 | H1 | 179.6° | 180.0° |
| C4 | C5 | C6 | S9 | 179.8° | 179.9° |
| C5 | C4 | N7 | C8 | 0.2° | 0.1° |
| C4 | C5 | S9 | C8 | 0.1° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H3 | 179.0° | 180.0° |
| N7 | C4 | C5 | C6 | 179.7° | 180.0° |
| N7 | C4 | C5 | S9 | 0.2° | 0.1° |
| C4 | N7 | C8 | C10 | 179.8° | 180.0° |
| C4 | N7 | C8 | S9 | 0.1° | 0.1° |
| N7 | C4 | C3 | H2 | 0.1° | 0.0° |
| C6 | C5 | S9 | C8 | 179.7° | 180.0° |
| C5 | S9 | C8 | C10 | 179.7° | 180.0° |
| C5 | S9 | C8 | N7 | 0.0° | 0.0° |
| S9 | C5 | C6 | H3 | 0.8° | 0.0° |
| C10 | C8 | N7 | S9 | 179.7° | 180.0° |
| C8 | C10 | S11 | N14 | 179.8° | 179.8° |
| C8 | C10 | S11 | C12 | 179.5° | 180.0° |
| C8 | C10 | N14 | C13 | 179.8° | 180.0° |
| N7 | C8 | C10 | S11 | 5.3° | 180.0° |
| N7 | C8 | C10 | N14 | 174.4° | 0.3° |
| S9 | C8 | C10 | S11 | 175.0° | 0.0° |
| S9 | C8 | C10 | N14 | 5.3° | 179.8° |
| C10 | S11 | C12 | C13 | 0.5° | 0.2° |
| S11 | C10 | N14 | C13 | 0.0° | 0.2° |
| C10 | S11 | C12 | H5 | 179.4° | 180.0° |
| C10 | N14 | C13 | C12 | 0.4° | 0.1° |
| N14 | C10 | S11 | C12 | 0.3° | 0.2° |
| C10 | N14 | C13 | O20 | 179.7° | 179.8° |
| C13 | C12 | S11 | H5 | 180.0° | 179.9° |
| C12 | C13 | N14 | O20 | 179.4° | 179.9° |
| C12 | C13 | O20 | H17 | 179.2° | 90.0° |
| S11 | C12 | C13 | N14 | 0.6° | 0.1° |
| S11 | C12 | C13 | O20 | 179.9° | 180.0° |
| N14 | C13 | C12 | H5 | 179.4° | 179.9° |
| N14 | C13 | O20 | H17 | 0.0° | 90.1° |
| O20 | C13 | C12 | H5 | 0.1° | 0.1° |
| N15 | C16 | C17 | C19 | 115.1° | 179.8° |
| N15 | C16 | C17 | C18 | 142.9° | 180.0° |
| N15 | C16 | C19 | C18 | 143.6° | 180.0° |
| N15 | C16 | C17 | H9 | 37.1° | 0.0° |
| N15 | C16 | C19 | H13 | 36.4° | 0.1° |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| C17 | C16 | C19 | C18 | 28.0° | 0.2° |
| C17 | C16 | N15 | H7 | 105.1° | 5.5° |
| C16 | C17 | C18 | H11 | 155.7° | 180.0° |
| C17 | C16 | C19 | H13 | 152.0° | 179.7° |
| C16 | C19 | C18 | H13 | 180.0° | 179.9° |
| C19 | C16 | N15 | H7 | 2.6° | 174.1° |
| C19 | C16 | C17 | H9 | 152.1° | 179.8° |
| C16 | C19 | C18 | H11 | 155.9° | 180.0° |
| C17 | C18 | C19 | H11 | 180.0° | 179.8° |
| C17 | C18 | C19 | H13 | 156.0° | 179.7° |
| C19 | C18 | C17 | H9 | 155.7° | 179.8° |
| H1 | C2 | C3 | H2 | 0.4° | 0.1° |
| H9 | C17 | C18 | H11 | 24.3° | 0.0° |
| H11 | C18 | C19 | H13 | 24.0° | 0.1° |
