1RS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C4 | sing | 1.36Å | 1.33Å | Aromatic |
| N3 | C2 | doub | 1.30Å | 1.28Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | N6 | sing | 1.31Å | 1.29Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | N10 | sing | 1.36Å | 1.34Å | Aromatic |
| N6 | C7 | doub | 1.33Å | 1.31Å | Aromatic |
| C9 | N10 | sing | 1.37Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.45Å | |
| C7 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | N19 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | C17 | sing | 1.46Å | 1.45Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | C16 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| N19 | C18 | sing | 1.37Å | 1.35Å | Aromatic |
| C13 | N14 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | doub | 1.34Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| N14 | C15 | sing | 1.47Å | 1.46Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| N14 | H9 | sing | 1.01Å | 1.00Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| N19 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N3 | C2 | 108.9° | 109.6° |
| N3 | C4 | C5 | 132.1° | 134.3° |
| N3 | C4 | C9 | 107.7° | 106.8° |
| N3 | C2 | N10 | 110.9° | 110.0° |
| N3 | C2 | H1 | 124.5° | 125.1° |
| C4 | C5 | N6 | 120.4° | 121.1° |
| C5 | C4 | C9 | 120.2° | 118.9° |
| C4 | C5 | H2 | 119.8° | 119.4° |
| C5 | N6 | C7 | 122.7° | 122.4° |
| N6 | C5 | H2 | 119.8° | 119.5° |
| C4 | C9 | N10 | 105.5° | 106.3° |
| C4 | C9 | C8 | 117.1° | 118.2° |
| C2 | N10 | C9 | 107.0° | 107.4° |
| C2 | N10 | C11 | 122.0° | 126.3° |
| N10 | C2 | H1 | 124.5° | 125.0° |
| N6 | C7 | C8 | 120.8° | 120.2° |
| N6 | C7 | N19 | 131.5° | 132.8° |
| N10 | C9 | C8 | 137.4° | 135.5° |
| C9 | N10 | C11 | 130.9° | 126.3° |
| C9 | C8 | C7 | 118.8° | 119.2° |
| C9 | C8 | C17 | 135.6° | 134.6° |
| N10 | C11 | C12 | 117.2° | 109.5° |
| N10 | C11 | C16 | 116.3° | 109.5° |
| N10 | C11 | H4 | 103.7° | 109.6° |
| C8 | C7 | N19 | 107.7° | 107.0° |
| C7 | C8 | C17 | 105.6° | 106.3° |
| C7 | N19 | C18 | 109.8° | 110.1° |
| C7 | N19 | H3 | 125.1° | 125.0° |
| C8 | C17 | C18 | 107.1° | 106.9° |
| C8 | C17 | H15 | 126.5° | 126.6° |
| C12 | C11 | C16 | 110.8° | 109.1° |
| C11 | C12 | C13 | 104.8° | 109.3° |
| C12 | C11 | H4 | 103.2° | 109.6° |
| C11 | C12 | H5 | 110.6° | 109.5° |
| C11 | C12 | H6 | 110.6° | 109.5° |
| C11 | C16 | C15 | 105.8° | 109.3° |
| C16 | C11 | H4 | 103.2° | 109.6° |
| C11 | C16 | H13 | 110.4° | 109.5° |
| C11 | C16 | H14 | 110.4° | 109.5° |
| C12 | C13 | N14 | 110.5° | 109.5° |
| C13 | C12 | H5 | 110.6° | 109.5° |
| C13 | C12 | H6 | 110.6° | 109.5° |
| C12 | C13 | H7 | 109.2° | 109.5° |
| C12 | C13 | H8 | 109.2° | 109.4° |
| N19 | C18 | C17 | 109.9° | 109.8° |
| N19 | C18 | H16 | 125.0° | 125.2° |
| C18 | N19 | H3 | 125.1° | 124.9° |
| C13 | N14 | C15 | 113.1° | 111.3° |
| N14 | C13 | H7 | 109.2° | 109.5° |
| N14 | C13 | H8 | 109.2° | 109.4° |
| C13 | N14 | H9 | 108.5° | 111.0° |
| C18 | C17 | H15 | 126.5° | 126.6° |
| C17 | C18 | H16 | 125.1° | 125.1° |
| C16 | C15 | N14 | 108.6° | 109.5° |
| C16 | C15 | H11 | 109.7° | 109.5° |
| C16 | C15 | H12 | 109.7° | 109.4° |
| C15 | C16 | H13 | 110.4° | 109.5° |
| C15 | C16 | H14 | 110.4° | 109.5° |
| C15 | N14 | H9 | 108.6° | 111.0° |
| N14 | C15 | H11 | 109.7° | 109.5° |
| N14 | C15 | H12 | 109.7° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C4 | C5 | C9 | 180.0° | 180.0° |
| N3 | C4 | C5 | N6 | 179.8° | 179.9° |
| C4 | N3 | C2 | N10 | 0.3° | 0.1° |
| N3 | C4 | C9 | N10 | 0.1° | 0.0° |
| N3 | C4 | C9 | C8 | 179.9° | 180.0° |
| C4 | N3 | C2 | H1 | 179.7° | 179.8° |
| N3 | C4 | C5 | H2 | 0.2° | 0.0° |
| C2 | N3 | C4 | C5 | 179.9° | 180.0° |
| C2 | N3 | C4 | C9 | 0.1° | 0.0° |
| N3 | C2 | N10 | H1 | 180.0° | 179.8° |
| N3 | C2 | N10 | C9 | 0.3° | 0.1° |
| N3 | C2 | N10 | C11 | 179.5° | 179.7° |
| C4 | C5 | N6 | H2 | 180.0° | 179.9° |
| C4 | C5 | N6 | C7 | 0.4° | 0.1° |
| C5 | C4 | C9 | N10 | 179.9° | 180.0° |
| C5 | C4 | C9 | C8 | 0.1° | 0.0° |
| N6 | C5 | C4 | C9 | 0.2° | 0.0° |
| C5 | N6 | C7 | C8 | 0.3° | 0.1° |
| C5 | N6 | C7 | N19 | 179.7° | 180.0° |
| C4 | C9 | N10 | C2 | 0.2° | 0.0° |
| C4 | C9 | N10 | C8 | 179.8° | 180.0° |
| C4 | C9 | N10 | C11 | 179.3° | 179.7° |
| C4 | C9 | C8 | C7 | 0.2° | 0.0° |
| C4 | C9 | C8 | C17 | 179.9° | 180.0° |
| C9 | C4 | C5 | H2 | 179.7° | 180.0° |
| C2 | N10 | C9 | C11 | 179.1° | 179.6° |
| C2 | N10 | C9 | C8 | 180.0° | 180.0° |
| C2 | N10 | C11 | C12 | 101.0° | 60.0° |
| C2 | N10 | C11 | C16 | 124.5° | 59.6° |
| C2 | N10 | C11 | H4 | 12.0° | 179.8° |
| N6 | C7 | C8 | C9 | 0.0° | 0.0° |
| N6 | C7 | C8 | N19 | 180.0° | 179.9° |
| N6 | C7 | C8 | C17 | 179.9° | 180.0° |
| N6 | C7 | N19 | C18 | 179.9° | 179.9° |
| C7 | N6 | C5 | H2 | 179.5° | 180.0° |
| N6 | C7 | N19 | H3 | 0.1° | 0.0° |
| N10 | C9 | C8 | C7 | 179.9° | 180.0° |
| N10 | C9 | C8 | C17 | 0.2° | 0.0° |
| C9 | N10 | C11 | C12 | 80.1° | 120.4° |
| C9 | N10 | C11 | C16 | 54.4° | 120.0° |
| C9 | N10 | C2 | H1 | 179.6° | 179.8° |
| C9 | N10 | C11 | H4 | 166.9° | 0.2° |
| C8 | C9 | N10 | C11 | 0.9° | 0.4° |
| C9 | C8 | C7 | C17 | 179.9° | 180.0° |
| C9 | C8 | C7 | N19 | 179.9° | 180.0° |
| C9 | C8 | C17 | C18 | 179.9° | 180.0° |
| C9 | C8 | C17 | H15 | 0.1° | 0.0° |
| N10 | C11 | C12 | C16 | 136.9° | 119.9° |
| N10 | C11 | C12 | H4 | 113.3° | 120.2° |
| N10 | C11 | C16 | H4 | 112.8° | 120.2° |
| N10 | C11 | C12 | C13 | 159.5° | 177.6° |
| N10 | C11 | C16 | C15 | 157.3° | 177.5° |
| C11 | N10 | C2 | H1 | 0.5° | 0.1° |
| N10 | C11 | C12 | H5 | 81.3° | 57.5° |
| N10 | C11 | C12 | H6 | 40.2° | 62.5° |
| N10 | C11 | C16 | H13 | 37.9° | 62.5° |
| N10 | C11 | C16 | H14 | 83.3° | 57.6° |
| C8 | C7 | N19 | C18 | 0.2° | 0.0° |
| C7 | C8 | C17 | C18 | 0.2° | 0.1° |
| C7 | C8 | C17 | H15 | 179.7° | 180.0° |
| C8 | C7 | N19 | H3 | 179.8° | 179.9° |
| N19 | C7 | C8 | C17 | 0.0° | 0.0° |
| C7 | N19 | C18 | H3 | 180.0° | 179.9° |
| C7 | N19 | C18 | C17 | 0.4° | 0.0° |
| C7 | N19 | C18 | H16 | 179.6° | 180.0° |
| C8 | C17 | C18 | N19 | 0.4° | 0.1° |
| C8 | C17 | C18 | H15 | 180.0° | 180.0° |
| C8 | C17 | C18 | H16 | 179.6° | 180.0° |
| C12 | C11 | C16 | H4 | 109.9° | 119.9° |
| C11 | C12 | C13 | H5 | 119.3° | 120.0° |
| C11 | C12 | C13 | H6 | 119.2° | 119.9° |
| C11 | C12 | C13 | N14 | 58.4° | 59.2° |
| C12 | C11 | C16 | C15 | 65.4° | 57.7° |
| C11 | C12 | H5 | H6 | 122.2° | 120.0° |
| C11 | C12 | C13 | H7 | 178.6° | 179.2° |
| C11 | C12 | C13 | H8 | 61.8° | 60.8° |
| C12 | C11 | C16 | H13 | 175.2° | 177.6° |
| C12 | C11 | C16 | H14 | 54.0° | 62.3° |
| C16 | C11 | C12 | C13 | 63.6° | 57.7° |
| C11 | C16 | C15 | H13 | 119.4° | 119.9° |
| C11 | C16 | C15 | H14 | 119.4° | 120.0° |
| C11 | C16 | C15 | N14 | 60.1° | 59.1° |
| C16 | C11 | C12 | H5 | 55.6° | 62.3° |
| C16 | C11 | C12 | H6 | 177.1° | 177.6° |
| C11 | C16 | C15 | H11 | 59.7° | 179.2° |
| C11 | C16 | C15 | H12 | 180.0° | 60.8° |
| C11 | C16 | H13 | H14 | 121.7° | 120.1° |
| C12 | C13 | N14 | H7 | 120.2° | 120.1° |
| C12 | C13 | N14 | H8 | 120.1° | 119.9° |
| C12 | C13 | N14 | C15 | 59.7° | 61.7° |
| C13 | C12 | C11 | H4 | 46.2° | 62.3° |
| C13 | C12 | H5 | H6 | 122.2° | 120.1° |
| C12 | C13 | H7 | H8 | 119.5° | 120.0° |
| C12 | C13 | N14 | H9 | 60.9° | 62.4° |
| N19 | C18 | C17 | H16 | 180.0° | 180.0° |
| N19 | C18 | C17 | H15 | 179.6° | 180.0° |
| C13 | N14 | C15 | C16 | 59.8° | 61.7° |
| C13 | N14 | C15 | H9 | 120.5° | 124.1° |
| N14 | C13 | C12 | H5 | 60.8° | 60.8° |
| N14 | C13 | C12 | H6 | 177.7° | 179.1° |
| N14 | C13 | H7 | H8 | 119.6° | 120.0° |
| C13 | N14 | C15 | H11 | 60.0° | 178.2° |
| C13 | N14 | C15 | H12 | 179.7° | 58.2° |
| C17 | C18 | N19 | H3 | 179.7° | 180.0° |
| C16 | C15 | N14 | H11 | 119.8° | 120.1° |
| C16 | C15 | N14 | H12 | 119.9° | 119.9° |
| C15 | C16 | C11 | H4 | 44.5° | 62.3° |
| C16 | C15 | N14 | H9 | 60.7° | 62.4° |
| C16 | C15 | H11 | H12 | 120.4° | 120.0° |
| C15 | C16 | H13 | H14 | 121.7° | 120.1° |
| C15 | N14 | C13 | H7 | 179.8° | 178.3° |
| C15 | N14 | C13 | H8 | 60.5° | 58.2° |
| N14 | C15 | H11 | H12 | 120.4° | 120.0° |
| N14 | C15 | C16 | H13 | 179.5° | 179.1° |
| N14 | C15 | C16 | H14 | 59.3° | 60.8° |
| H4 | C11 | C12 | H5 | 165.5° | 177.7° |
| H4 | C11 | C12 | H6 | 73.0° | 57.7° |
| H4 | C11 | C16 | H13 | 74.9° | 57.7° |
| H4 | C11 | C16 | H14 | 163.9° | 177.8° |
| H5 | C12 | C13 | H7 | 59.3° | 59.2° |
| H5 | C12 | C13 | H8 | 179.0° | 179.2° |
| H6 | C12 | C13 | H7 | 62.2° | 60.9° |
| H6 | C12 | C13 | H8 | 57.5° | 59.1° |
| H7 | C13 | N14 | H9 | 59.3° | 57.6° |
| H8 | C13 | N14 | H9 | 179.0° | 177.6° |
| H9 | N14 | C15 | H11 | 179.4° | 57.7° |
| H9 | N14 | C15 | H12 | 59.2° | 177.7° |
| H11 | C15 | C16 | H13 | 59.7° | 60.9° |
| H11 | C15 | C16 | H14 | 179.2° | 59.2° |
| H12 | C15 | C16 | H13 | 60.6° | 59.1° |
| H12 | C15 | C16 | H14 | 60.6° | 179.2° |
| H15 | C17 | C18 | H16 | 0.4° | 0.0° |
| H16 | C18 | N19 | H3 | 0.4° | 0.0° |
