0HX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N2 | C7 | sing | 1.35Å | 1.33Å | |
| N2 | C2 | sing | 1.46Å | 1.47Å | |
| C7 | O6 | doub | 1.21Å | 1.22Å | |
| C13 | O1 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | O5 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.50Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| O5 | C5 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | doub | 1.32Å | 1.39Å | |
| C5 | C6 | sing | 1.47Å | 1.53Å | |
| C6 | O6A | doub | 1.21Å | 1.25Å | |
| C6 | O6B | sing | 1.35Å | 1.25Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| O6B | HO6B | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | N2 | 114.5° | 120.0° |
| C8 | C7 | O6 | 120.8° | 120.0° |
| C7 | C8 | H81 | 109.5° | 109.4° |
| C7 | C8 | H82 | 109.5° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.5° |
| C11 | C12 | C13 | 108.8° | 109.5° |
| C12 | C11 | H111 | 109.5° | 109.5° |
| C12 | C11 | H112 | 109.5° | 109.5° |
| C12 | C11 | H113 | 109.5° | 109.5° |
| C11 | C12 | H121 | 109.6° | 109.5° |
| C11 | C12 | H122 | 109.6° | 109.5° |
| C12 | C13 | O1 | 109.7° | 109.5° |
| C12 | C13 | C14 | 109.9° | 109.5° |
| C12 | C13 | H13 | 108.6° | 109.5° |
| C13 | C12 | H121 | 109.6° | 109.5° |
| C13 | C12 | H122 | 109.6° | 109.5° |
| C7 | N2 | C2 | 125.0° | 120.0° |
| N2 | C7 | O6 | 124.7° | 120.0° |
| C7 | N2 | HN2 | 117.5° | 120.0° |
| N2 | C2 | C1 | 109.1° | 109.7° |
| N2 | C2 | C3 | 107.6° | 109.7° |
| N2 | C2 | H2 | 110.7° | 109.7° |
| C2 | N2 | HN2 | 117.5° | 120.0° |
| O1 | C13 | C14 | 109.7° | 109.4° |
| C13 | O1 | C1 | 104.0° | 114.0° |
| O1 | C13 | H13 | 110.2° | 109.5° |
| C13 | C14 | C15 | 111.3° | 109.5° |
| C13 | C14 | H141 | 109.0° | 109.5° |
| C13 | C14 | H142 | 109.0° | 109.5° |
| C14 | C13 | H13 | 108.7° | 109.5° |
| O1 | C1 | C2 | 111.9° | 109.7° |
| O1 | C1 | O5 | 102.5° | 109.7° |
| O1 | C1 | H1 | 110.9° | 109.7° |
| C2 | C1 | O5 | 110.9° | 108.3° |
| C1 | C2 | C3 | 109.7° | 108.2° |
| C2 | C1 | H1 | 109.5° | 109.7° |
| C1 | C2 | H2 | 109.9° | 109.7° |
| C1 | O5 | C5 | 115.7° | 117.6° |
| O5 | C1 | H1 | 111.0° | 109.7° |
| C2 | C3 | O3 | 111.3° | 109.5° |
| C2 | C3 | C4 | 110.9° | 109.5° |
| C3 | C2 | H2 | 109.8° | 109.7° |
| C2 | C3 | H3 | 107.8° | 109.5° |
| O3 | C3 | C4 | 109.7° | 109.5° |
| O3 | C3 | H3 | 109.1° | 109.4° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | C5 | 121.7° | 122.3° |
| C3 | C4 | H4 | 119.1° | 118.9° |
| C4 | C3 | H3 | 107.9° | 109.5° |
| C15 | C14 | H141 | 109.0° | 109.5° |
| C15 | C14 | H142 | 109.0° | 109.5° |
| C14 | C15 | H151 | 109.5° | 109.4° |
| C14 | C15 | H152 | 109.4° | 109.4° |
| C14 | C15 | H153 | 109.5° | 109.5° |
| O5 | C5 | C4 | 121.5° | 123.0° |
| O5 | C5 | C6 | 117.3° | 118.5° |
| C4 | C5 | C6 | 121.1° | 118.5° |
| C5 | C4 | H4 | 119.2° | 118.8° |
| C5 | C6 | O6A | 116.9° | 120.1° |
| C5 | C6 | O6B | 119.7° | 120.0° |
| O6A | C6 | O6B | 123.3° | 119.9° |
| C6 | O6B | HO6B | 109.5° | 117.0° |
| H141 | C14 | H142 | 109.4° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.5° | 109.4° |
| H81 | C8 | H83 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | N2 | O6 | 179.6° | 179.9° |
| C8 | C7 | N2 | C2 | 179.3° | 180.0° |
| C7 | C8 | H81 | H82 | 120.0° | 119.9° |
| C7 | C8 | H81 | H83 | 120.0° | 120.0° |
| C7 | C8 | H82 | H83 | 120.0° | 120.1° |
| C8 | C7 | N2 | HN2 | 0.7° | 0.1° |
| C11 | C12 | C13 | H121 | 119.9° | 120.0° |
| C11 | C12 | C13 | H122 | 119.9° | 120.0° |
| C11 | C12 | C13 | O1 | 171.3° | 65.7° |
| C11 | C12 | C13 | C14 | 50.6° | 174.3° |
| C11 | C12 | C13 | H13 | 68.2° | 54.3° |
| C12 | C11 | H111 | H112 | 120.0° | 120.0° |
| C12 | C11 | H111 | H113 | 120.0° | 120.0° |
| C12 | C11 | H112 | H113 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 120.3° | 120.0° |
| C12 | C13 | O1 | C14 | 120.9° | 120.0° |
| C12 | C13 | O1 | H13 | 119.5° | 120.0° |
| C12 | C13 | C14 | H13 | 118.7° | 120.0° |
| C12 | C13 | O1 | C1 | 96.4° | 104.2° |
| C12 | C13 | C14 | C15 | 122.5° | 175.2° |
| C12 | C13 | C14 | H141 | 117.2° | 55.2° |
| C12 | C13 | C14 | H142 | 2.2° | 64.8° |
| C13 | C12 | C11 | H111 | 180.0° | 60.6° |
| C13 | C12 | C11 | H112 | 60.0° | 179.3° |
| C13 | C12 | C11 | H113 | 60.0° | 59.3° |
| C13 | C12 | H121 | H122 | 120.3° | 120.0° |
| C7 | N2 | C2 | HN2 | 180.0° | 179.9° |
| C7 | N2 | C2 | C1 | 115.2° | 155.1° |
| C7 | N2 | C2 | C3 | 125.8° | 86.2° |
| C7 | N2 | C2 | H2 | 5.8° | 34.4° |
| N2 | C7 | C8 | H81 | 179.6° | 180.0° |
| N2 | C7 | C8 | H82 | 60.4° | 60.1° |
| N2 | C7 | C8 | H83 | 59.6° | 60.0° |
| C2 | N2 | C7 | O6 | 1.1° | 0.0° |
| N2 | C2 | C1 | O1 | 67.3° | 57.7° |
| N2 | C2 | C1 | C3 | 117.6° | 119.7° |
| N2 | C2 | C1 | H2 | 121.5° | 120.7° |
| N2 | C2 | C1 | O5 | 178.9° | 177.3° |
| N2 | C2 | C3 | H2 | 120.5° | 120.6° |
| N2 | C2 | C3 | O3 | 80.6° | 73.1° |
| N2 | C2 | C3 | C4 | 157.0° | 166.9° |
| N2 | C2 | C1 | H1 | 56.1° | 62.9° |
| N2 | C2 | C3 | H3 | 39.1° | 46.9° |
| O6 | C7 | C8 | H81 | 0.0° | 0.0° |
| O6 | C7 | C8 | H82 | 120.0° | 120.0° |
| O6 | C7 | C8 | H83 | 120.0° | 119.9° |
| O6 | C7 | N2 | HN2 | 178.9° | 180.0° |
| O1 | C13 | C14 | H13 | 120.5° | 120.0° |
| C13 | O1 | C1 | C2 | 175.5° | 171.0° |
| C13 | O1 | C1 | O5 | 65.6° | 70.1° |
| O1 | C13 | C14 | C15 | 116.7° | 64.8° |
| O1 | C13 | C14 | H141 | 3.6° | 175.2° |
| O1 | C13 | C14 | H142 | 123.0° | 55.2° |
| C13 | O1 | C1 | H1 | 52.9° | 50.4° |
| O1 | C13 | C12 | H121 | 68.8° | 174.3° |
| O1 | C13 | C12 | H122 | 51.5° | 54.3° |
| C14 | C13 | O1 | C1 | 142.8° | 135.8° |
| C13 | C14 | C15 | H141 | 120.3° | 120.0° |
| C13 | C14 | C15 | H142 | 120.3° | 120.1° |
| C13 | C14 | H141 | H142 | 119.2° | 120.0° |
| C13 | C14 | C15 | H151 | 180.0° | 175.3° |
| C13 | C14 | C15 | H152 | 60.0° | 64.7° |
| C13 | C14 | C15 | H153 | 60.0° | 55.3° |
| C14 | C13 | C12 | H121 | 170.5° | 54.4° |
| C14 | C13 | C12 | H122 | 69.3° | 65.7° |
| O1 | C1 | C2 | O5 | 113.7° | 119.7° |
| O1 | C1 | C2 | H1 | 123.4° | 120.5° |
| O1 | C1 | O5 | H1 | 118.5° | 120.5° |
| O1 | C1 | C2 | C3 | 175.0° | 177.3° |
| O1 | C1 | O5 | C5 | 174.5° | 167.6° |
| O1 | C1 | C2 | H2 | 54.2° | 63.0° |
| C1 | O1 | C13 | H13 | 23.1° | 15.8° |
| C2 | C1 | O5 | H1 | 122.0° | 119.8° |
| C1 | C2 | C3 | H2 | 120.9° | 119.7° |
| C1 | C2 | C3 | O3 | 160.9° | 167.2° |
| C1 | C2 | C3 | C4 | 38.4° | 47.2° |
| C2 | C1 | O5 | C5 | 54.9° | 47.9° |
| C1 | C2 | C3 | H3 | 79.4° | 72.8° |
| C1 | C2 | N2 | HN2 | 64.8° | 25.0° |
| O5 | C1 | C2 | C3 | 61.3° | 63.0° |
| C1 | O5 | C5 | C4 | 25.9° | 16.7° |
| C1 | O5 | C5 | C6 | 155.7° | 163.4° |
| O5 | C1 | C2 | H2 | 59.6° | 56.7° |
| C2 | C3 | O3 | C4 | 123.1° | 120.0° |
| C2 | C3 | O3 | H3 | 118.9° | 120.0° |
| C2 | C3 | C4 | H3 | 117.9° | 120.0° |
| C2 | C3 | C4 | C5 | 11.8° | 17.6° |
| C3 | C2 | C1 | H1 | 61.6° | 56.8° |
| C2 | C3 | C4 | H4 | 168.3° | 162.5° |
| C3 | C2 | N2 | HN2 | 54.2° | 93.8° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| O3 | C3 | C4 | H3 | 118.8° | 120.0° |
| O3 | C3 | C4 | C5 | 135.1° | 137.6° |
| O3 | C3 | C2 | H2 | 39.9° | 47.5° |
| O3 | C3 | C4 | H4 | 44.9° | 42.5° |
| C3 | C4 | C5 | O5 | 3.9° | 0.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 177.7° | 179.6° |
| C4 | C3 | C2 | H2 | 82.5° | 72.5° |
| C4 | C3 | O3 | HO3 | 56.9° | 60.0° |
| C15 | C14 | H141 | H142 | 119.1° | 120.0° |
| C14 | C15 | H151 | H152 | 120.0° | 119.9° |
| C14 | C15 | H151 | H153 | 120.0° | 120.0° |
| C14 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | C14 | C13 | H13 | 3.8° | 55.1° |
| O5 | C5 | C4 | C6 | 178.4° | 180.0° |
| O5 | C5 | C6 | O6A | 12.8° | 180.0° |
| O5 | C5 | C6 | O6B | 167.2° | 0.0° |
| C5 | O5 | C1 | H1 | 67.0° | 71.9° |
| O5 | C5 | C4 | H4 | 176.1° | 179.7° |
| C4 | C5 | C6 | O6A | 168.7° | 0.0° |
| C4 | C5 | C6 | O6B | 11.3° | 180.0° |
| C5 | C4 | C3 | H3 | 106.1° | 102.4° |
| C5 | C6 | O6A | O6B | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 2.2° | 0.3° |
| C5 | C6 | O6B | HO6B | 180.0° | 180.0° |
| O6A | C6 | O6B | HO6B | 0.0° | 0.0° |
| H141 | C14 | C15 | H151 | 59.7° | 64.7° |
| H141 | C14 | C15 | H152 | 179.7° | 55.3° |
| H141 | C14 | C15 | H153 | 60.3° | 175.3° |
| H141 | C14 | C13 | H13 | 124.1° | 64.9° |
| H142 | C14 | C15 | H151 | 59.7° | 55.3° |
| H142 | C14 | C15 | H152 | 60.3° | 175.2° |
| H142 | C14 | C15 | H153 | 179.7° | 64.7° |
| H142 | C14 | C13 | H13 | 116.5° | 175.2° |
| H151 | C15 | H152 | H153 | 120.0° | 120.1° |
| H1 | C1 | C2 | H2 | 177.5° | 176.5° |
| H2 | C2 | C3 | H3 | 159.6° | 167.5° |
| H2 | C2 | N2 | HN2 | 174.2° | 145.7° |
| H4 | C4 | C3 | H3 | 73.9° | 77.5° |
| H3 | C3 | O3 | HO3 | 61.1° | 60.1° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
| H13 | C13 | C12 | H121 | 51.7° | 65.7° |
| H13 | C13 | C12 | H122 | 171.9° | 174.3° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 60.1° | 59.3° |
| H111 | C11 | C12 | H122 | 60.1° | 179.3° |
| H112 | C11 | C12 | H121 | 59.9° | 60.7° |
| H112 | C11 | C12 | H122 | 179.9° | 59.3° |
| H113 | C11 | C12 | H121 | 179.9° | 179.3° |
| H113 | C11 | C12 | H122 | 59.9° | 60.7° |
