3V7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C36 | sing | 1.51Å | 1.49Å | |
| C11 | C12 | doub | 1.35Å | 1.36Å | Aromatic |
| C11 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| C12 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | N2 | sing | 1.29Å | 1.35Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.31Å | Aromatic |
| O8 | C36 | sing | 1.43Å | 1.41Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C36 | H44 | sing | 1.09Å | 1.10Å | |
| C36 | H45 | sing | 1.09Å | 1.10Å | |
| O8 | H2 | sing | 0.97Å | 0.95Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C36 | C11 | C12 | 130.0° | 126.7° |
| C36 | C11 | N3 | 121.9° | 126.8° |
| C11 | C36 | O8 | 104.2° | 109.5° |
| C11 | C36 | H44 | 110.8° | 109.5° |
| C11 | C36 | H45 | 110.8° | 109.5° |
| C12 | C11 | N3 | 108.0° | 106.5° |
| C11 | C12 | N1 | 105.3° | 106.1° |
| C11 | C12 | H13 | 127.3° | 126.9° |
| C11 | N3 | N2 | 109.1° | 108.9° |
| C12 | N1 | C9 | 126.4° | 125.9° |
| C12 | N1 | N2 | 110.7° | 108.2° |
| N1 | C12 | H13 | 127.3° | 126.9° |
| O1 | C7 | C8 | 100.0° | 109.5° |
| O1 | C7 | H6 | 111.8° | 109.4° |
| O1 | C7 | H5 | 111.7° | 109.4° |
| C7 | O1 | H1 | 109.5° | 114.1° |
| C7 | C8 | C9 | 116.7° | 109.5° |
| C8 | C7 | H6 | 111.8° | 109.5° |
| C8 | C7 | H5 | 111.8° | 109.5° |
| C7 | C8 | H7 | 107.6° | 109.5° |
| C7 | C8 | H8 | 107.6° | 109.5° |
| C8 | C9 | N1 | 110.4° | 109.5° |
| C9 | C8 | H7 | 107.6° | 109.4° |
| C9 | C8 | H8 | 107.6° | 109.4° |
| C8 | C9 | H10 | 109.2° | 109.5° |
| C8 | C9 | H9 | 109.2° | 109.5° |
| C9 | N1 | N2 | 121.7° | 125.9° |
| N1 | C9 | H10 | 109.2° | 109.5° |
| N1 | C9 | H9 | 109.2° | 109.5° |
| N1 | N2 | N3 | 106.8° | 110.2° |
| O8 | C36 | H44 | 110.8° | 109.5° |
| O8 | C36 | H45 | 110.8° | 109.5° |
| C36 | O8 | H2 | 109.5° | 114.0° |
| H6 | C7 | H5 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H10 | C9 | H9 | 109.5° | 109.4° |
| H44 | C36 | H45 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C36 | C11 | C12 | N3 | 176.8° | 179.8° |
| C36 | C11 | C12 | N1 | 176.5° | 180.0° |
| C36 | C11 | N3 | N2 | 175.7° | 179.8° |
| C11 | C36 | O8 | H44 | 119.1° | 120.0° |
| C11 | C36 | O8 | H45 | 119.2° | 120.0° |
| C36 | C11 | C12 | H13 | 3.5° | 0.0° |
| C11 | C36 | H44 | H45 | 122.5° | 120.0° |
| C11 | C36 | O8 | H2 | 180.0° | 180.0° |
| C11 | C12 | N1 | H13 | 180.0° | 180.0° |
| C11 | C12 | N1 | C9 | 166.8° | 180.0° |
| C11 | C12 | N1 | N2 | 0.9° | 0.0° |
| C12 | C11 | N3 | N2 | 1.4° | 0.4° |
| C12 | C11 | C36 | O8 | 100.4° | 0.0° |
| C12 | C11 | C36 | H44 | 140.5° | 120.0° |
| C12 | C11 | C36 | H45 | 18.8° | 120.0° |
| N3 | C11 | C12 | N1 | 0.3° | 0.2° |
| C11 | N3 | N2 | N1 | 1.9° | 0.4° |
| N3 | C11 | C36 | O8 | 83.2° | 179.7° |
| N3 | C11 | C12 | H13 | 179.7° | 179.8° |
| N3 | C11 | C36 | H44 | 35.9° | 60.3° |
| N3 | C11 | C36 | H45 | 157.6° | 59.7° |
| C12 | N1 | C9 | C8 | 52.2° | 125.0° |
| C12 | N1 | C9 | N2 | 166.5° | 180.0° |
| C12 | N1 | N2 | N3 | 1.8° | 0.3° |
| C12 | N1 | C9 | H10 | 172.3° | 5.0° |
| C12 | N1 | C9 | H9 | 68.0° | 115.0° |
| O1 | C7 | C8 | H6 | 118.4° | 120.0° |
| O1 | C7 | C8 | H5 | 118.4° | 120.0° |
| O1 | C7 | C8 | C9 | 118.8° | 180.0° |
| O1 | C7 | H6 | H5 | 124.4° | 119.9° |
| O1 | C7 | C8 | H7 | 2.2° | 60.1° |
| O1 | C7 | C8 | H8 | 120.1° | 60.0° |
| C7 | C8 | C9 | H7 | 121.0° | 120.0° |
| C7 | C8 | C9 | H8 | 121.0° | 120.0° |
| C7 | C8 | C9 | N1 | 162.4° | 180.0° |
| C8 | C7 | H6 | H5 | 124.4° | 120.0° |
| C7 | C8 | H7 | H8 | 116.7° | 120.1° |
| C7 | C8 | C9 | H10 | 77.5° | 60.0° |
| C7 | C8 | C9 | H9 | 42.3° | 59.9° |
| C8 | C7 | O1 | H1 | 180.0° | 180.0° |
| C8 | C9 | N1 | H10 | 120.1° | 120.0° |
| C8 | C9 | N1 | H9 | 120.1° | 120.0° |
| C8 | C9 | N1 | N2 | 114.3° | 55.0° |
| C9 | C8 | C7 | H6 | 122.7° | 60.0° |
| C9 | C8 | C7 | H5 | 0.4° | 60.0° |
| C9 | C8 | H7 | H8 | 116.7° | 119.9° |
| C8 | C9 | H10 | H9 | 119.6° | 120.0° |
| C9 | N1 | N2 | N3 | 166.6° | 179.7° |
| C9 | N1 | C12 | H13 | 13.2° | 0.1° |
| N1 | C9 | C8 | H7 | 41.3° | 60.0° |
| N1 | C9 | C8 | H8 | 76.6° | 60.0° |
| N1 | C9 | H10 | H9 | 119.6° | 120.0° |
| N2 | N1 | C12 | H13 | 179.1° | 180.0° |
| N2 | N1 | C9 | H10 | 5.9° | 175.0° |
| N2 | N1 | C9 | H9 | 125.6° | 65.1° |
| O8 | C36 | H44 | H45 | 122.5° | 120.0° |
| H6 | C7 | C8 | H7 | 116.2° | 179.9° |
| H6 | C7 | C8 | H8 | 1.7° | 60.0° |
| H6 | C7 | O1 | H1 | 61.5° | 60.0° |
| H5 | C7 | C8 | H7 | 120.6° | 59.9° |
| H5 | C7 | C8 | H8 | 121.5° | 180.0° |
| H5 | C7 | O1 | H1 | 61.6° | 59.9° |
| H7 | C8 | C9 | H10 | 161.5° | 180.0° |
| H7 | C8 | C9 | H9 | 78.8° | 60.1° |
| H8 | C8 | C9 | H10 | 43.5° | 60.0° |
| H8 | C8 | C9 | H9 | 163.3° | 179.9° |
| H44 | C36 | O8 | H2 | 60.8° | 60.0° |
| H45 | C36 | O8 | H2 | 60.9° | 60.0° |
