SHM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | N5 | sing | 1.47Å | 1.46Å | |
| C1 | C8 | sing | 1.54Å | 1.56Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C2 | N3 | sing | 1.47Å | 1.47Å | |
| C2 | C6 | sing | 1.54Å | 1.58Å | |
| C2 | H12 | sing | 1.09Å | 1.11Å | |
| N3 | C4 | sing | 1.34Å | 1.35Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | N5 | sing | 1.34Å | 1.34Å | |
| C4 | O17 | doub | 1.22Å | 1.23Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| C6 | S7 | sing | 1.85Å | 1.82Å | |
| C6 | C9 | sing | 1.53Å | 1.56Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| S7 | C8 | sing | 1.85Å | 1.83Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H11A | sing | 1.09Å | 1.12Å | |
| C9 | H21 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H12A | sing | 1.09Å | 1.11Å | |
| C10 | H22 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | H13 | sing | 1.09Å | 1.12Å | |
| C11 | H23 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C12 | H14 | sing | 1.09Å | 1.11Å | |
| C12 | H24 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | H15 | sing | 1.09Å | 1.12Å | |
| C13 | H25 | sing | 1.09Å | 1.12Å | |
| C14 | O15 | doub | 1.21Å | 1.36Å | |
| C14 | O16 | sing | 1.34Å | 1.23Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N5 | 105.3° | 104.1° |
| C2 | C1 | C8 | 113.3° | 113.7° |
| C2 | C1 | H11 | 110.0° | 109.7° |
| C1 | C2 | N3 | 102.2° | 104.0° |
| C1 | C2 | C6 | 108.3° | 113.7° |
| C1 | C2 | H12 | 116.4° | 110.0° |
| N5 | C1 | C8 | 110.1° | 109.1° |
| N5 | C1 | H11 | 113.2° | 110.0° |
| C1 | N5 | C4 | 109.7° | 109.0° |
| C1 | N5 | HN5 | 128.5° | 125.5° |
| C8 | C1 | H11 | 105.2° | 110.0° |
| C1 | C8 | S7 | 101.0° | 101.4° |
| C1 | C8 | H81 | 115.4° | 111.1° |
| C1 | C8 | H82 | 115.5° | 111.1° |
| N3 | C2 | C6 | 114.0° | 109.1° |
| N3 | C2 | H12 | 111.0° | 110.1° |
| C2 | N3 | C4 | 111.1° | 109.0° |
| C2 | N3 | HN3 | 111.6° | 125.4° |
| C6 | C2 | H12 | 105.1° | 109.8° |
| C2 | C6 | S7 | 102.7° | 101.4° |
| C2 | C6 | C9 | 114.8° | 111.1° |
| C2 | C6 | H6 | 112.4° | 111.1° |
| C4 | N3 | HN3 | 111.6° | 125.5° |
| N3 | C4 | N5 | 111.8° | 113.9° |
| N3 | C4 | O17 | 124.2° | 123.0° |
| N5 | C4 | O17 | 124.0° | 123.1° |
| C4 | N5 | HN5 | 121.8° | 125.5° |
| S7 | C6 | C9 | 114.2° | 111.0° |
| S7 | C6 | H6 | 113.0° | 111.0° |
| C6 | S7 | C8 | 93.1° | 97.3° |
| C9 | C6 | H6 | 100.4° | 110.9° |
| C6 | C9 | C10 | 114.1° | 109.5° |
| C6 | C9 | H11A | 110.5° | 109.4° |
| C6 | C9 | H21 | 110.5° | 109.4° |
| S7 | C8 | H81 | 115.4° | 111.0° |
| S7 | C8 | H82 | 115.5° | 111.0° |
| H81 | C8 | H82 | 95.0° | 110.9° |
| C10 | C9 | H11A | 110.5° | 109.5° |
| C10 | C9 | H21 | 110.5° | 109.4° |
| C9 | C10 | C11 | 111.3° | 109.5° |
| C9 | C10 | H12A | 111.5° | 109.5° |
| C9 | C10 | H22 | 111.5° | 109.4° |
| H11A | C9 | H21 | 99.8° | 109.5° |
| C11 | C10 | H12A | 111.5° | 109.5° |
| C11 | C10 | H22 | 111.5° | 109.4° |
| C10 | C11 | C12 | 110.4° | 109.5° |
| C10 | C11 | H13 | 111.8° | 109.4° |
| C10 | C11 | H23 | 111.8° | 109.5° |
| H12A | C10 | H22 | 98.8° | 109.4° |
| C12 | C11 | H13 | 111.9° | 109.5° |
| C12 | C11 | H23 | 111.9° | 109.5° |
| C11 | C12 | C13 | 111.5° | 109.5° |
| C11 | C12 | H14 | 111.5° | 109.5° |
| C11 | C12 | H24 | 111.5° | 109.4° |
| H13 | C11 | H23 | 98.6° | 109.4° |
| C13 | C12 | H14 | 111.5° | 109.5° |
| C13 | C12 | H24 | 111.5° | 109.4° |
| C12 | C13 | C14 | 113.0° | 109.5° |
| C12 | C13 | H15 | 110.9° | 109.5° |
| C12 | C13 | H25 | 110.9° | 109.5° |
| H14 | C12 | H24 | 98.9° | 109.4° |
| C14 | C13 | H15 | 110.9° | 109.4° |
| C14 | C13 | H25 | 110.9° | 109.6° |
| C13 | C14 | O15 | 119.1° | 120.0° |
| C13 | C14 | O16 | 122.6° | 120.0° |
| H15 | C13 | H25 | 99.4° | 109.4° |
| O15 | C14 | O16 | 118.3° | 120.0° |
| C14 | O16 | H16 | 122.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N5 | C8 | 122.4° | 121.7° |
| C2 | C1 | N5 | H11 | 120.2° | 117.5° |
| C2 | C1 | C8 | H11 | 120.2° | 123.5° |
| C1 | C2 | N3 | C6 | 116.7° | 121.6° |
| C1 | C2 | N3 | H12 | 124.8° | 117.9° |
| C1 | C2 | C6 | H12 | 125.1° | 123.7° |
| C1 | C2 | N3 | C4 | 0.0° | 0.1° |
| C1 | C2 | N3 | HN3 | 125.3° | 180.0° |
| C2 | C1 | N5 | C4 | 0.3° | 0.1° |
| C2 | C1 | N5 | HN5 | 179.7° | 180.0° |
| C1 | C2 | C6 | S7 | 29.7° | 22.3° |
| C1 | C2 | C6 | C9 | 154.2° | 140.3° |
| C1 | C2 | C6 | H6 | 92.0° | 95.7° |
| C2 | C1 | C8 | S7 | 28.6° | 22.4° |
| C2 | C1 | C8 | H81 | 153.9° | 140.4° |
| C2 | C1 | C8 | H82 | 96.7° | 95.7° |
| N5 | C1 | C8 | H11 | 122.3° | 120.8° |
| N5 | C1 | C2 | N3 | 0.2° | 0.1° |
| N5 | C1 | C2 | C6 | 120.9° | 118.5° |
| N5 | C1 | C2 | H12 | 121.0° | 117.9° |
| C1 | N5 | C4 | N3 | 0.3° | 0.0° |
| C1 | N5 | C4 | HN5 | 180.0° | 179.9° |
| C1 | N5 | C4 | O17 | 179.7° | 180.0° |
| N5 | C1 | C8 | S7 | 88.9° | 93.3° |
| N5 | C1 | C8 | H81 | 36.3° | 24.7° |
| N5 | C1 | C8 | H82 | 145.8° | 148.6° |
| C8 | C1 | C2 | N3 | 120.1° | 118.5° |
| C8 | C1 | C2 | C6 | 0.6° | 0.0° |
| C8 | C1 | C2 | H12 | 118.7° | 123.6° |
| C8 | C1 | N5 | C4 | 122.1° | 121.6° |
| C8 | C1 | N5 | HN5 | 57.9° | 58.3° |
| C1 | C8 | S7 | C6 | 40.9° | 31.8° |
| C1 | C8 | S7 | H81 | 125.2° | 118.1° |
| C1 | C8 | S7 | H82 | 125.3° | 118.1° |
| C1 | C8 | H81 | H82 | 121.3° | 124.0° |
| H11 | C1 | C2 | N3 | 122.5° | 117.8° |
| H11 | C1 | C2 | C6 | 116.8° | 123.8° |
| H11 | C1 | C2 | H12 | 1.3° | 0.2° |
| H11 | C1 | N5 | C4 | 120.5° | 117.6° |
| H11 | C1 | N5 | HN5 | 59.5° | 62.5° |
| H11 | C1 | C8 | S7 | 148.8° | 145.9° |
| H11 | C1 | C8 | H81 | 85.9° | 96.0° |
| H11 | C1 | C8 | H82 | 23.5° | 27.9° |
| N3 | C2 | C6 | H12 | 121.8° | 120.7° |
| C2 | N3 | C4 | HN3 | 125.3° | 180.0° |
| C2 | N3 | C4 | N5 | 0.2° | 0.0° |
| C2 | N3 | C4 | O17 | 179.9° | 179.9° |
| N3 | C2 | C6 | S7 | 83.3° | 93.2° |
| N3 | C2 | C6 | C9 | 41.2° | 24.8° |
| N3 | C2 | C6 | H6 | 155.0° | 148.8° |
| C6 | C2 | N3 | C4 | 116.7° | 121.6° |
| C6 | C2 | N3 | HN3 | 8.6° | 58.4° |
| C2 | C6 | S7 | C9 | 124.8° | 118.1° |
| C2 | C6 | S7 | H6 | 121.3° | 118.0° |
| C2 | C6 | C9 | H6 | 120.7° | 124.0° |
| C2 | C6 | S7 | C8 | 42.2° | 31.8° |
| C2 | C6 | C9 | C10 | 169.7° | 176.7° |
| C2 | C6 | C9 | H11A | 44.4° | 63.3° |
| C2 | C6 | C9 | H21 | 65.1° | 56.7° |
| H12 | C2 | N3 | C4 | 124.8° | 117.8° |
| H12 | C2 | N3 | HN3 | 109.9° | 62.1° |
| H12 | C2 | C6 | S7 | 154.9° | 146.0° |
| H12 | C2 | C6 | C9 | 80.7° | 95.9° |
| H12 | C2 | C6 | H6 | 33.2° | 28.0° |
| N3 | C4 | N5 | O17 | 180.0° | 180.0° |
| N3 | C4 | N5 | HN5 | 179.7° | 179.9° |
| HN3 | N3 | C4 | N5 | 125.5° | 180.0° |
| HN3 | N3 | C4 | O17 | 54.6° | 0.0° |
| O17 | C4 | N5 | HN5 | 0.3° | 0.1° |
| S7 | C6 | C9 | H6 | 121.2° | 123.9° |
| C6 | S7 | C8 | H81 | 166.1° | 149.9° |
| C6 | S7 | C8 | H82 | 84.4° | 86.3° |
| S7 | C6 | C9 | C10 | 72.2° | 64.6° |
| S7 | C6 | C9 | H11A | 162.5° | 175.3° |
| S7 | C6 | C9 | H21 | 53.1° | 55.3° |
| C9 | C6 | S7 | C8 | 167.0° | 149.9° |
| C6 | C9 | C10 | H11A | 125.3° | 120.0° |
| C6 | C9 | C10 | H21 | 125.3° | 120.0° |
| C6 | C9 | H11A | H21 | 116.4° | 120.0° |
| C6 | C9 | C10 | C11 | 156.1° | NaN° |
| C6 | C9 | C10 | H12A | 78.6° | 60.0° |
| C6 | C9 | C10 | H22 | 30.8° | 60.0° |
| H6 | C6 | S7 | C8 | 79.1° | 86.3° |
| H6 | C6 | C9 | C10 | 49.0° | 59.3° |
| H6 | C6 | C9 | H11A | 76.3° | 60.8° |
| H6 | C6 | C9 | H21 | 174.2° | 179.3° |
| S7 | C8 | H81 | H82 | 121.3° | 123.9° |
| C10 | C9 | H11A | H21 | 116.3° | 120.0° |
| C9 | C10 | C11 | H12A | 125.3° | 120.1° |
| C9 | C10 | C11 | H22 | 125.3° | 120.0° |
| C9 | C10 | H12A | H22 | 117.4° | 120.0° |
| C9 | C10 | C11 | C12 | 167.8° | 180.0° |
| C9 | C10 | C11 | H13 | 66.9° | 60.0° |
| C9 | C10 | C11 | H23 | 42.6° | 60.0° |
| H11A | C9 | C10 | C11 | 30.8° | 60.0° |
| H11A | C9 | C10 | H12A | 156.1° | 180.0° |
| H11A | C9 | C10 | H22 | 94.4° | 60.0° |
| H21 | C9 | C10 | C11 | 78.6° | 60.0° |
| H21 | C9 | C10 | H12A | 46.7° | 60.0° |
| H21 | C9 | C10 | H22 | 156.1° | 180.0° |
| C11 | C10 | H12A | H22 | 117.4° | 120.0° |
| C10 | C11 | C12 | H13 | 125.3° | 120.0° |
| C10 | C11 | C12 | H23 | 125.2° | 120.0° |
| C10 | C11 | H13 | H23 | 117.8° | 119.9° |
| C10 | C11 | C12 | C13 | 61.1° | NaN° |
| C10 | C11 | C12 | H14 | 173.7° | 60.0° |
| C10 | C11 | C12 | H24 | 64.2° | 60.0° |
| H12A | C10 | C11 | C12 | 42.5° | 59.9° |
| H12A | C10 | C11 | H13 | 167.8° | 180.0° |
| H12A | C10 | C11 | H23 | 82.7° | 60.1° |
| H22 | C10 | C11 | C12 | 66.9° | 60.0° |
| H22 | C10 | C11 | H13 | 58.4° | 60.0° |
| H22 | C10 | C11 | H23 | 167.9° | 180.0° |
| C12 | C11 | H13 | H23 | 117.8° | 120.0° |
| C11 | C12 | C13 | H14 | 125.3° | 120.1° |
| C11 | C12 | C13 | H24 | 125.3° | 120.0° |
| C11 | C12 | H14 | H24 | 117.3° | 120.0° |
| C11 | C12 | C13 | C14 | 70.0° | 179.9° |
| C11 | C12 | C13 | H15 | 164.8° | 59.9° |
| C11 | C12 | C13 | H25 | 55.3° | 59.9° |
| H13 | C11 | C12 | C13 | 64.2° | 60.0° |
| H13 | C11 | C12 | H14 | 61.1° | 180.0° |
| H13 | C11 | C12 | H24 | 170.5° | 60.0° |
| H23 | C11 | C12 | C13 | 173.7° | 60.0° |
| H23 | C11 | C12 | H14 | 48.4° | 60.1° |
| H23 | C11 | C12 | H24 | 61.0° | 180.0° |
| C13 | C12 | H14 | H24 | 117.4° | 120.0° |
| C12 | C13 | C14 | H15 | 125.3° | 120.0° |
| C12 | C13 | C14 | H25 | 125.3° | 120.1° |
| C12 | C13 | H15 | H25 | 116.8° | 119.9° |
| C12 | C13 | C14 | O15 | 179.7° | 0.0° |
| C12 | C13 | C14 | O16 | 0.2° | 180.0° |
| H14 | C12 | C13 | C14 | 55.3° | 60.0° |
| H14 | C12 | C13 | H15 | 70.0° | 180.0° |
| H14 | C12 | C13 | H25 | 179.4° | 60.1° |
| H24 | C12 | C13 | C14 | 164.8° | 59.9° |
| H24 | C12 | C13 | H15 | 39.5° | 60.1° |
| H24 | C12 | C13 | H25 | 70.0° | 179.9° |
| C14 | C13 | H15 | H25 | 116.8° | 120.0° |
| C13 | C14 | O15 | O16 | 179.9° | 179.9° |
| C13 | C14 | O16 | H16 | 180.0° | 179.9° |
| H15 | C13 | C14 | O15 | 55.0° | 120.0° |
| H15 | C13 | C14 | O16 | 125.1° | 60.0° |
| H25 | C13 | C14 | O15 | 54.4° | 120.1° |
| H25 | C13 | C14 | O16 | 125.5° | 59.9° |
| O15 | C14 | O16 | H16 | 0.1° | 0.0° |
