4P0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | C11 | sing | 1.51Å | 1.48Å | |
| C10 | C6 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.54Å | 1.50Å | |
| C4 | C6 | sing | 1.50Å | 1.47Å | |
| C4 | N5 | sing | 1.48Å | 1.48Å | |
| C3 | C2 | sing | 1.55Å | 1.50Å | |
| C6 | C9 | doub | 1.33Å | 1.33Å | |
| N5 | C1 | sing | 1.45Å | 1.47Å | |
| C2 | C1 | sing | 1.56Å | 1.51Å | |
| C9 | C8 | sing | 1.52Å | 1.50Å | |
| C1 | C7 | sing | 1.52Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C1 | HC1 | sing | 1.10Å | 1.10Å | |
| C2 | HC22 | sing | 1.09Å | 1.10Å | |
| C2 | HC23 | sing | 1.09Å | 1.10Å | |
| C3 | HC33 | sing | 1.09Å | 1.10Å | |
| C3 | HC32 | sing | 1.10Å | 1.10Å | |
| C4 | HC4 | sing | 1.10Å | 1.10Å | |
| C7 | HC73 | sing | 1.09Å | 1.10Å | |
| C7 | HC72 | sing | 1.09Å | 1.10Å | |
| C8 | HC82 | sing | 1.10Å | 1.10Å | |
| C8 | HC83 | sing | 1.08Å | 1.10Å | |
| C9 | HC9 | sing | 1.08Å | 1.08Å | |
| N5 | HN52 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C10 | C11 | 122.0° | 120.0° |
| O12 | C10 | C6 | 120.2° | 120.0° |
| C11 | C10 | C6 | 117.9° | 120.0° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.4° |
| C10 | C11 | H113 | 109.4° | 109.4° |
| C10 | C6 | C4 | 116.1° | 118.6° |
| C10 | C6 | C9 | 117.4° | 117.5° |
| C3 | C4 | C6 | 111.3° | 111.4° |
| C3 | C4 | N5 | 105.9° | 105.9° |
| C4 | C3 | C2 | 105.9° | 105.3° |
| C4 | C3 | HC33 | 110.4° | 111.1° |
| C4 | C3 | HC32 | 110.4° | 109.9° |
| C3 | C4 | HC4 | 109.6° | 110.2° |
| C6 | C4 | N5 | 109.8° | 108.9° |
| C4 | C6 | C9 | 126.5° | 123.8° |
| C6 | C4 | HC4 | 110.2° | 110.3° |
| C4 | N5 | C1 | 106.2° | 106.9° |
| N5 | C4 | HC4 | 110.0° | 110.1° |
| C4 | N5 | HN52 | 110.3° | 111.2° |
| C3 | C2 | C1 | 106.7° | 104.0° |
| C3 | C2 | HC22 | 110.2° | 111.1° |
| C3 | C2 | HC23 | 110.2° | 110.3° |
| C2 | C3 | HC33 | 110.3° | 111.4° |
| C2 | C3 | HC32 | 110.3° | 109.8° |
| C6 | C9 | C8 | 122.7° | 120.1° |
| C6 | C9 | HC9 | 118.7° | 119.8° |
| N5 | C1 | C2 | 103.2° | 103.6° |
| N5 | C1 | C7 | 107.1° | 114.1° |
| N5 | C1 | HC1 | 111.1° | 110.2° |
| C1 | N5 | HN52 | 110.3° | 111.2° |
| C2 | C1 | C7 | 114.2° | 107.8° |
| C2 | C1 | HC1 | 110.5° | 110.7° |
| C1 | C2 | HC22 | 110.1° | 111.2° |
| C1 | C2 | HC23 | 110.1° | 110.5° |
| C9 | C8 | C7 | 113.8° | 108.7° |
| C9 | C8 | HC82 | 108.4° | 108.3° |
| C9 | C8 | HC83 | 108.4° | 111.4° |
| C8 | C9 | HC9 | 118.7° | 120.2° |
| C1 | C7 | C8 | 114.9° | 111.1° |
| C7 | C1 | HC1 | 110.5° | 110.2° |
| C1 | C7 | HC73 | 108.1° | 109.4° |
| C1 | C7 | HC72 | 108.1° | 109.3° |
| C8 | C7 | HC73 | 108.1° | 109.0° |
| C8 | C7 | HC72 | 108.1° | 109.0° |
| C7 | C8 | HC82 | 108.4° | 108.3° |
| C7 | C8 | HC83 | 108.4° | 111.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| HC22 | C2 | HC23 | 109.5° | 109.6° |
| HC33 | C3 | HC32 | 109.4° | 109.2° |
| HC73 | C7 | HC72 | 109.4° | 109.0° |
| HC82 | C8 | HC83 | 109.5° | 108.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C10 | C11 | C6 | 178.6° | 179.7° |
| O12 | C10 | C6 | C4 | 8.4° | 178.3° |
| O12 | C10 | C6 | C9 | 168.6° | 4.8° |
| O12 | C10 | C11 | H111 | 0.0° | 95.1° |
| O12 | C10 | C11 | H112 | 120.0° | 24.9° |
| O12 | C10 | C11 | H113 | 120.0° | 144.9° |
| C11 | C10 | C6 | C4 | 173.0° | 2.0° |
| C11 | C10 | C6 | C9 | 10.0° | 174.9° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 119.9° |
| C10 | C6 | C4 | C3 | 126.1° | 132.0° |
| C10 | C6 | C4 | C9 | 176.7° | 176.7° |
| C10 | C6 | C4 | N5 | 117.0° | 111.6° |
| C10 | C6 | C9 | C8 | 179.1° | 176.6° |
| C6 | C10 | C11 | H111 | 178.6° | 84.6° |
| C6 | C10 | C11 | H112 | 58.6° | 155.4° |
| C6 | C10 | C11 | H113 | 61.4° | 35.4° |
| C10 | C6 | C4 | HC4 | 4.3° | 9.2° |
| C10 | C6 | C9 | HC9 | 0.9° | 3.4° |
| C3 | C4 | C6 | N5 | 116.9° | 116.4° |
| C3 | C4 | C6 | HC4 | 121.9° | 122.8° |
| C3 | C4 | N5 | HC4 | 118.4° | 119.1° |
| C4 | C3 | C2 | HC33 | 119.5° | 120.6° |
| C4 | C3 | C2 | HC32 | 119.5° | 118.3° |
| C3 | C4 | C6 | C9 | 57.2° | 51.3° |
| C3 | C4 | N5 | C1 | 29.9° | 31.2° |
| C4 | C3 | C2 | C1 | 9.7° | 12.5° |
| C4 | C3 | C2 | HC22 | 109.9° | 132.2° |
| C4 | C3 | C2 | HC23 | 129.2° | 106.0° |
| C4 | C3 | HC33 | HC32 | 121.7° | 121.4° |
| C3 | C4 | N5 | HN52 | 149.4° | 152.8° |
| C6 | C4 | N5 | HC4 | 121.4° | 121.0° |
| C6 | C4 | C3 | C2 | 107.3° | 107.9° |
| C6 | C4 | N5 | C1 | 90.3° | 88.6° |
| C4 | C6 | C9 | C8 | 2.4° | 6.7° |
| C6 | C4 | C3 | HC33 | 133.2° | 12.9° |
| C6 | C4 | C3 | HC32 | 12.1° | 133.9° |
| C4 | C6 | C9 | HC9 | 177.6° | 173.4° |
| C6 | C4 | N5 | HN52 | 29.1° | 32.9° |
| N5 | C4 | C3 | C2 | 11.9° | 10.3° |
| N5 | C4 | C6 | C9 | 59.7° | 65.1° |
| C4 | N5 | C1 | HN52 | 119.5° | 121.6° |
| C4 | N5 | C1 | C2 | 35.3° | 39.0° |
| C4 | N5 | C1 | C7 | 85.5° | 77.9° |
| C4 | N5 | C1 | HC1 | 153.8° | 157.5° |
| N5 | C4 | C3 | HC33 | 107.5° | 131.1° |
| N5 | C4 | C3 | HC32 | 131.4° | 107.9° |
| C3 | C2 | C1 | N5 | 27.6° | 31.2° |
| C3 | C2 | C1 | HC22 | 119.6° | 119.7° |
| C3 | C2 | C1 | HC23 | 119.6° | 118.3° |
| C3 | C2 | C1 | C7 | 88.3° | 90.0° |
| C3 | C2 | C1 | HC1 | 146.5° | 149.3° |
| C3 | C2 | HC22 | HC23 | 121.3° | 122.1° |
| C2 | C3 | HC33 | HC32 | 121.6° | 121.5° |
| C2 | C3 | C4 | HC4 | 130.5° | 129.3° |
| C6 | C9 | C8 | HC9 | 180.0° | 180.0° |
| C6 | C9 | C8 | C7 | 53.7° | 67.9° |
| C9 | C6 | C4 | HC4 | 179.0° | 174.1° |
| C6 | C9 | C8 | HC82 | 67.0° | 174.7° |
| C6 | C9 | C8 | HC83 | 174.3° | 55.3° |
| N5 | C1 | C2 | C7 | 115.9° | 121.2° |
| N5 | C1 | C2 | HC1 | 118.9° | 118.2° |
| N5 | C1 | C7 | HC1 | 121.1° | 124.6° |
| N5 | C1 | C7 | C8 | 76.6° | 73.0° |
| N5 | C1 | C2 | HC22 | 92.0° | 150.9° |
| N5 | C1 | C2 | HC23 | 147.2° | 87.1° |
| C1 | N5 | C4 | HC4 | 148.3° | 150.4° |
| N5 | C1 | C7 | HC73 | 44.2° | 47.4° |
| N5 | C1 | C7 | HC72 | 162.6° | 166.7° |
| C2 | C1 | C7 | HC1 | 125.3° | 120.9° |
| C2 | C1 | C7 | C8 | 37.0° | 41.5° |
| C1 | C2 | HC22 | HC23 | 121.2° | 122.5° |
| C1 | C2 | C3 | HC33 | 129.1° | 108.1° |
| C1 | C2 | C3 | HC32 | 109.8° | 130.7° |
| C2 | C1 | C7 | HC73 | 157.8° | 161.9° |
| C2 | C1 | C7 | HC72 | 83.8° | 78.8° |
| C2 | C1 | N5 | HN52 | 154.8° | 160.6° |
| C9 | C8 | C7 | C1 | 72.2° | 79.4° |
| C9 | C8 | C7 | HC82 | 120.6° | 117.4° |
| C9 | C8 | C7 | HC83 | 120.6° | 123.2° |
| C9 | C8 | C7 | HC73 | 48.6° | 41.2° |
| C9 | C8 | C7 | HC72 | 166.9° | 160.2° |
| C9 | C8 | HC82 | HC83 | 118.0° | 121.1° |
| C1 | C7 | C8 | HC73 | 120.8° | 120.6° |
| C1 | C7 | C8 | HC72 | 120.8° | 120.5° |
| C7 | C1 | C2 | HC22 | 152.1° | 29.7° |
| C7 | C1 | C2 | HC23 | 31.3° | 151.6° |
| C1 | C7 | HC73 | HC72 | 117.5° | 119.4° |
| C1 | C7 | C8 | HC82 | 48.4° | 163.2° |
| C1 | C7 | C8 | HC83 | 167.1° | 43.8° |
| C7 | C1 | N5 | HN52 | 34.0° | 43.7° |
| C8 | C7 | C1 | HC1 | 162.3° | 162.4° |
| C8 | C7 | HC73 | HC72 | 117.5° | 118.9° |
| C7 | C8 | HC82 | HC83 | 118.0° | 121.3° |
| C7 | C8 | C9 | HC9 | 126.3° | 112.1° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| HC1 | C1 | C2 | HC22 | 26.9° | 91.0° |
| HC1 | C1 | C2 | HC23 | 94.0° | 31.0° |
| HC1 | C1 | C7 | HC73 | 76.9° | 77.2° |
| HC1 | C1 | C7 | HC72 | 41.5° | 42.1° |
| HC1 | C1 | N5 | HN52 | 86.7° | 80.9° |
| HC22 | C2 | C3 | HC33 | 9.6° | 11.6° |
| HC22 | C2 | C3 | HC32 | 130.6° | 109.5° |
| HC23 | C2 | C3 | HC33 | 111.3° | 133.4° |
| HC23 | C2 | C3 | HC32 | 9.8° | 12.2° |
| HC33 | C3 | C4 | HC4 | 11.1° | 109.9° |
| HC32 | C3 | C4 | HC4 | 110.1° | 11.1° |
| HC4 | C4 | N5 | HN52 | 92.2° | 88.1° |
| HC73 | C7 | C8 | HC82 | 169.2° | 76.2° |
| HC73 | C7 | C8 | HC83 | 72.0° | 164.4° |
| HC72 | C7 | C8 | HC82 | 72.4° | 42.8° |
| HC72 | C7 | C8 | HC83 | 46.3° | 76.7° |
| HC82 | C8 | C9 | HC9 | 113.0° | 5.3° |
| HC83 | C8 | C9 | HC9 | 5.7° | 124.6° |
