3P7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O81 | C8 | doub | 1.21Å | 1.24Å | |
| O82 | C8 | sing | 1.35Å | 1.23Å | |
| C8 | C7 | sing | 1.49Å | 1.39Å | |
| C9 | C6 | doub | 1.33Å | 1.40Å | |
| C7 | C6 | sing | 1.48Å | 1.42Å | |
| C7 | N8 | doub | 1.30Å | 1.34Å | |
| C6 | C5 | sing | 1.52Å | 1.41Å | |
| N8 | C3 | sing | 1.46Å | 1.45Å | |
| C5 | O4 | sing | 1.44Å | 1.44Å | |
| C3 | O4 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | O61 | sing | 1.43Å | 1.43Å | |
| C2 | N2 | sing | 1.47Å | 1.47Å | |
| O61 | C62 | sing | 1.43Å | 1.43Å | |
| N2 | C21 | sing | 1.35Å | 1.33Å | |
| O26 | C26 | sing | 1.36Å | 1.37Å | |
| C25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | O21 | doub | 1.21Å | 1.24Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.38Å | |
| C22 | C29 | sing | 1.51Å | 1.52Å | |
| O30 | C29 | doub | 1.21Å | 1.26Å | |
| C29 | O31 | sing | 1.34Å | 1.26Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| O26 | H12 | sing | 0.97Å | 0.95Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C28 | H14 | sing | 1.08Å | 1.08Å | |
| O31 | H15 | sing | 0.97Å | 0.95Å | |
| C62 | H16 | sing | 1.09Å | 1.10Å | |
| C62 | H17 | sing | 1.09Å | 1.10Å | |
| C62 | H18 | sing | 1.09Å | 1.10Å | |
| O82 | H19 | sing | 0.97Å | 0.95Å | |
| C1 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O81 | C8 | O82 | 118.8° | 120.0° |
| O81 | C8 | C7 | 120.5° | 120.0° |
| O82 | C8 | C7 | 119.8° | 120.0° |
| C8 | O82 | H19 | 109.5° | 117.0° |
| C8 | C7 | C6 | 123.1° | 120.3° |
| C8 | C7 | N8 | 114.0° | 120.3° |
| C9 | C6 | C7 | 122.5° | 121.7° |
| C9 | C6 | C5 | 116.6° | 121.7° |
| C6 | C9 | H6 | 120.0° | 120.0° |
| C6 | C9 | H7 | 120.0° | 120.0° |
| C6 | C7 | N8 | 119.2° | 119.4° |
| C7 | C6 | C5 | 120.5° | 116.7° |
| C7 | N8 | C3 | 115.6° | 123.0° |
| C6 | C5 | O4 | 111.9° | 106.6° |
| C6 | C5 | H3 | 108.9° | 110.0° |
| C6 | C5 | H4 | 108.9° | 110.1° |
| N8 | C3 | O4 | 107.9° | 111.8° |
| N8 | C3 | C2 | 109.4° | 109.0° |
| N8 | C3 | H2 | 110.1° | 108.9° |
| C5 | O4 | C3 | 107.4° | 113.6° |
| O4 | C5 | H3 | 108.8° | 110.1° |
| O4 | C5 | H4 | 108.9° | 110.0° |
| O4 | C3 | C2 | 109.8° | 109.0° |
| O4 | C3 | H2 | 110.4° | 109.1° |
| C3 | C2 | C1 | 112.5° | 109.4° |
| C3 | C2 | O61 | 109.1° | 109.4° |
| C3 | C2 | N2 | 103.7° | 109.5° |
| C2 | C3 | H2 | 109.2° | 109.0° |
| O1 | C1 | C2 | 125.3° | 120.0° |
| O1 | C1 | H20 | 117.3° | 120.0° |
| C1 | C2 | O61 | 104.4° | 109.5° |
| C1 | C2 | N2 | 112.9° | 109.5° |
| C2 | C1 | H20 | 117.4° | 120.0° |
| O61 | C2 | N2 | 114.4° | 109.5° |
| C2 | O61 | C62 | 113.7° | 114.0° |
| C2 | N2 | C21 | 123.0° | 120.0° |
| C2 | N2 | H1 | 118.5° | 120.0° |
| O61 | C62 | H16 | 109.5° | 109.5° |
| O61 | C62 | H17 | 109.5° | 109.5° |
| O61 | C62 | H18 | 109.5° | 109.4° |
| N2 | C21 | O21 | 123.6° | 120.0° |
| N2 | C21 | C22 | 113.7° | 120.0° |
| C21 | N2 | H1 | 118.5° | 120.0° |
| O26 | C26 | C25 | 119.3° | 120.0° |
| O26 | C26 | C27 | 120.4° | 120.0° |
| C26 | O26 | H12 | 109.5° | 114.0° |
| C26 | C25 | C24 | 119.6° | 119.9° |
| C25 | C26 | C27 | 120.3° | 120.0° |
| C26 | C25 | H11 | 120.2° | 120.1° |
| C25 | C24 | C23 | 120.7° | 120.1° |
| C25 | C24 | H10 | 119.6° | 120.0° |
| C24 | C25 | H11 | 120.2° | 120.0° |
| C26 | C27 | C28 | 119.4° | 119.9° |
| C26 | C27 | H13 | 120.3° | 120.0° |
| O21 | C21 | C22 | 122.0° | 120.0° |
| C21 | C22 | C23 | 114.6° | 109.5° |
| C21 | C22 | C29 | 112.8° | 109.5° |
| C21 | C22 | H9 | 103.4° | 109.5° |
| C24 | C23 | C28 | 119.4° | 120.1° |
| C24 | C23 | C22 | 120.4° | 119.9° |
| C23 | C24 | H10 | 119.6° | 120.0° |
| C27 | C28 | C23 | 120.5° | 120.0° |
| C28 | C27 | H13 | 120.3° | 120.1° |
| C27 | C28 | H14 | 119.7° | 119.9° |
| C28 | C23 | C22 | 120.0° | 119.9° |
| C23 | C28 | H14 | 119.8° | 120.0° |
| C23 | C22 | C29 | 115.8° | 109.5° |
| C23 | C22 | H9 | 104.8° | 109.5° |
| C22 | C29 | O30 | 117.3° | 120.0° |
| C22 | C29 | O31 | 116.2° | 120.0° |
| C29 | C22 | H9 | 103.5° | 109.5° |
| O30 | C29 | O31 | 125.7° | 120.0° |
| C29 | O31 | H15 | 109.5° | 117.0° |
| H3 | C5 | H4 | 109.5° | 110.0° |
| H6 | C9 | H7 | 120.1° | 120.0° |
| H16 | C62 | H17 | 109.4° | 109.5° |
| H16 | C62 | H18 | 109.5° | 109.5° |
| H17 | C62 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O81 | C8 | O82 | C7 | 169.3° | 179.9° |
| O81 | C8 | C7 | C6 | 124.7° | 6.1° |
| O81 | C8 | C7 | N8 | 77.0° | 173.9° |
| O81 | C8 | O82 | H19 | 0.0° | 0.1° |
| O82 | C8 | C7 | C6 | 66.2° | 173.8° |
| O82 | C8 | C7 | N8 | 92.1° | 6.2° |
| C8 | C7 | C6 | C9 | 12.4° | 10.0° |
| C8 | C7 | C6 | N8 | 157.2° | 180.0° |
| C8 | C7 | C6 | C5 | 160.6° | 170.0° |
| C8 | C7 | N8 | C3 | 177.2° | 179.4° |
| C7 | C8 | O82 | H19 | 169.3° | 180.0° |
| C9 | C6 | C7 | C5 | 173.0° | 180.0° |
| C9 | C6 | C7 | N8 | 169.5° | 170.0° |
| C9 | C6 | C5 | O4 | 151.3° | 141.7° |
| C9 | C6 | C5 | H3 | 30.9° | 99.0° |
| C9 | C6 | C5 | H4 | 88.4° | 22.4° |
| C6 | C9 | H6 | H7 | 180.0° | 180.0° |
| C6 | C7 | N8 | C3 | 18.0° | 0.6° |
| C7 | C6 | C5 | O4 | 22.1° | 38.4° |
| C7 | C6 | C5 | H3 | 142.5° | 80.9° |
| C7 | C6 | C5 | H4 | 98.2° | 157.6° |
| C7 | C6 | C9 | H6 | 173.2° | 175.5° |
| C7 | C6 | C9 | H7 | 6.7° | 4.5° |
| N8 | C7 | C6 | C5 | 3.4° | 10.0° |
| C7 | N8 | C3 | O4 | 50.8° | 21.4° |
| C7 | N8 | C3 | C2 | 170.3° | 142.0° |
| C7 | N8 | C3 | H2 | 69.7° | 99.2° |
| C6 | C5 | O4 | H3 | 120.4° | 119.3° |
| C6 | C5 | O4 | H4 | 120.4° | 119.3° |
| C6 | C5 | O4 | C3 | 54.3° | 61.1° |
| C6 | C5 | H3 | H4 | 118.9° | 121.4° |
| C5 | C6 | C9 | H6 | 0.0° | 4.5° |
| C5 | C6 | C9 | H7 | 180.0° | 175.4° |
| N8 | C3 | O4 | C5 | 68.6° | 53.9° |
| N8 | C3 | O4 | C2 | 119.2° | 120.6° |
| N8 | C3 | O4 | H2 | 120.4° | 120.5° |
| N8 | C3 | C2 | H2 | 120.6° | 118.7° |
| N8 | C3 | C2 | C1 | 32.3° | 173.3° |
| N8 | C3 | C2 | O61 | 83.1° | 66.7° |
| N8 | C3 | C2 | N2 | 154.6° | 53.3° |
| C5 | O4 | C3 | C2 | 172.2° | 174.5° |
| C5 | O4 | C3 | H2 | 51.7° | 66.6° |
| O4 | C5 | H3 | H4 | 118.9° | 121.4° |
| O4 | C3 | C2 | H2 | 121.1° | 119.0° |
| O4 | C3 | C2 | C1 | 86.0° | 64.4° |
| O4 | C3 | C2 | O61 | 158.6° | 55.6° |
| O4 | C3 | C2 | N2 | 36.3° | 175.6° |
| C3 | O4 | C5 | H3 | 174.7° | 58.1° |
| C3 | O4 | C5 | H4 | 66.0° | 179.6° |
| C3 | C2 | C1 | O1 | 70.0° | 0.3° |
| C3 | C2 | C1 | O61 | 118.1° | 120.0° |
| C3 | C2 | C1 | N2 | 117.0° | 120.0° |
| C3 | C2 | O61 | N2 | 115.6° | 120.0° |
| C3 | C2 | O61 | C62 | 57.5° | 179.5° |
| C3 | C2 | N2 | C21 | 163.4° | 60.0° |
| C3 | C2 | N2 | H1 | 16.6° | 120.0° |
| C3 | C2 | C1 | H20 | 110.0° | 179.9° |
| O1 | C1 | C2 | H20 | 180.0° | 179.7° |
| O1 | C1 | C2 | O61 | 171.8° | 119.7° |
| O1 | C1 | C2 | N2 | 47.0° | 120.3° |
| C1 | C2 | O61 | N2 | 123.9° | 120.0° |
| C1 | C2 | O61 | C62 | 178.0° | 60.6° |
| C1 | C2 | N2 | C21 | 74.5° | 60.0° |
| C1 | C2 | N2 | H1 | 105.5° | 120.0° |
| C1 | C2 | C3 | H2 | 152.8° | 54.6° |
| O61 | C2 | N2 | C21 | 44.7° | 180.0° |
| O61 | C2 | N2 | H1 | 135.2° | 0.1° |
| O61 | C2 | C3 | H2 | 37.5° | 174.6° |
| C2 | O61 | C62 | H16 | 180.0° | 55.1° |
| C2 | O61 | C62 | H17 | 60.0° | 64.9° |
| C2 | O61 | C62 | H18 | 60.0° | 175.1° |
| O61 | C2 | C1 | H20 | 8.2° | 60.0° |
| N2 | C2 | O61 | C62 | 58.1° | 59.5° |
| C2 | N2 | C21 | H1 | 180.0° | 180.0° |
| C2 | N2 | C21 | O21 | 3.5° | 0.0° |
| C2 | N2 | C21 | C22 | 173.8° | 180.0° |
| N2 | C2 | C3 | H2 | 84.8° | 65.4° |
| N2 | C2 | C1 | H20 | 133.0° | 60.0° |
| O61 | C62 | H16 | H17 | 120.0° | 120.0° |
| O61 | C62 | H16 | H18 | 120.0° | 119.9° |
| O61 | C62 | H17 | H18 | 120.0° | 119.9° |
| N2 | C21 | O21 | C22 | 169.5° | 180.0° |
| N2 | C21 | C22 | C23 | 13.5° | 180.0° |
| N2 | C21 | C22 | C29 | 121.9° | 60.0° |
| N2 | C21 | C22 | H9 | 127.0° | 60.0° |
| O26 | C26 | C25 | C27 | 179.0° | 179.9° |
| O26 | C26 | C25 | C24 | 179.4° | 180.0° |
| O26 | C26 | C27 | C28 | 179.9° | 179.7° |
| O26 | C26 | C25 | H11 | 0.6° | 0.1° |
| O26 | C26 | C27 | H13 | 0.1° | 0.1° |
| C26 | C25 | C24 | H11 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.7° | 0.0° |
| C25 | C26 | C27 | C28 | 0.9° | 0.2° |
| C26 | C25 | C24 | H10 | 179.3° | 180.0° |
| C25 | C26 | O26 | H12 | 180.0° | 90.0° |
| C25 | C26 | C27 | H13 | 179.1° | 180.0° |
| C24 | C25 | C26 | C27 | 0.4° | 0.0° |
| C25 | C24 | C23 | H10 | 180.0° | 180.0° |
| C25 | C24 | C23 | C28 | 1.6° | 0.2° |
| C25 | C24 | C23 | C22 | 177.7° | 180.0° |
| C26 | C27 | C28 | H13 | 180.0° | 179.8° |
| C26 | C27 | C28 | C23 | 1.8° | 0.5° |
| C27 | C26 | C25 | H11 | 179.7° | 180.0° |
| C27 | C26 | O26 | H12 | 0.9° | 90.0° |
| C26 | C27 | C28 | H14 | 178.2° | 180.0° |
| O21 | C21 | C22 | C23 | 176.0° | 0.0° |
| O21 | C21 | C22 | C29 | 48.6° | 120.0° |
| O21 | C21 | N2 | H1 | 176.5° | 180.0° |
| O21 | C21 | C22 | H9 | 62.5° | 120.0° |
| C21 | C22 | C23 | C24 | 77.7° | 120.0° |
| C21 | C22 | C23 | C28 | 98.4° | 59.8° |
| C21 | C22 | C23 | C29 | 134.0° | 120.0° |
| C21 | C22 | C23 | H9 | 112.7° | 120.0° |
| C21 | C22 | C29 | H9 | 111.0° | 120.0° |
| C21 | C22 | C29 | O30 | 31.1° | 0.0° |
| C21 | C22 | C29 | O31 | 158.5° | 180.0° |
| C22 | C21 | N2 | H1 | 6.2° | 0.0° |
| C24 | C23 | C28 | C27 | 2.2° | 0.5° |
| C24 | C23 | C28 | C22 | 176.1° | 179.8° |
| C24 | C23 | C22 | C29 | 56.4° | 120.0° |
| C24 | C23 | C22 | H9 | 169.7° | 0.1° |
| C23 | C24 | C25 | H11 | 179.3° | 180.0° |
| C24 | C23 | C28 | H14 | 177.8° | 180.0° |
| C27 | C28 | C23 | H14 | 180.0° | 179.5° |
| C27 | C28 | C23 | C22 | 178.3° | 179.7° |
| C28 | C23 | C22 | C29 | 127.5° | 60.2° |
| C28 | C23 | C22 | H9 | 14.2° | 179.7° |
| C28 | C23 | C24 | H10 | 178.4° | 179.8° |
| C23 | C28 | C27 | H13 | 178.2° | 179.7° |
| C23 | C22 | C29 | H9 | 114.1° | 120.0° |
| C23 | C22 | C29 | O30 | 103.8° | 120.0° |
| C23 | C22 | C29 | O31 | 66.7° | 60.0° |
| C22 | C23 | C24 | H10 | 2.3° | 0.0° |
| C22 | C23 | C28 | H14 | 1.7° | 0.2° |
| C22 | C29 | O30 | O31 | 169.4° | 180.0° |
| C22 | C29 | O31 | H15 | 169.5° | 180.0° |
| O30 | C29 | C22 | H9 | 142.2° | 120.0° |
| O30 | C29 | O31 | H15 | 0.0° | 0.0° |
| O31 | C29 | C22 | H9 | 47.4° | 60.0° |
| H10 | C24 | C25 | H11 | 0.7° | 0.1° |
| H13 | C27 | C28 | H14 | 1.8° | 0.2° |
| H16 | C62 | H17 | H18 | 120.0° | 120.1° |
