RAV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | sing | 1.52Å | 1.50Å | |
| C2 | C1 | sing | 1.52Å | 1.51Å | |
| C1 | C13 | sing | 1.53Å | 1.53Å | |
| C1 | C12 | sing | 1.53Å | 1.52Å | |
| N3 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | O8 | doub | 1.21Å | 1.25Å | |
| C4 | N3 | sing | 1.34Å | 1.33Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| O9 | C4 | doub | 1.21Å | 1.25Å | |
| C4 | N5 | sing | 1.34Å | 1.33Å | |
| N5 | C6 | sing | 1.35Å | 1.34Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C6 | O7 | doub | 1.21Å | 1.25Å | |
| C12 | C18 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 110.9° | 116.1° |
| C6 | C1 | C13 | 108.2° | 108.2° |
| C6 | C1 | C12 | 108.8° | 108.1° |
| C1 | C6 | N5 | 121.5° | 117.8° |
| C1 | C6 | O7 | 119.7° | 121.0° |
| C2 | C1 | C13 | 112.2° | 108.1° |
| C2 | C1 | C12 | 108.7° | 108.1° |
| C1 | C2 | N3 | 121.3° | 117.5° |
| C1 | C2 | O8 | 120.9° | 121.3° |
| C13 | C1 | C12 | 107.9° | 108.0° |
| C1 | C13 | C15 | 112.4° | 109.5° |
| C1 | C13 | C14 | 112.4° | 109.5° |
| C1 | C13 | H13 | 106.2° | 109.5° |
| C1 | C12 | C18 | 109.8° | 109.5° |
| C1 | C12 | H12 | 109.3° | 109.5° |
| C1 | C12 | H12A | 109.4° | 109.4° |
| N3 | C2 | O8 | 117.9° | 121.2° |
| C2 | N3 | C4 | 122.4° | 122.0° |
| C2 | N3 | HN3 | 118.8° | 119.0° |
| C4 | N3 | HN3 | 118.8° | 119.0° |
| N3 | C4 | O9 | 119.5° | 117.7° |
| N3 | C4 | N5 | 121.5° | 124.7° |
| O9 | C4 | N5 | 119.0° | 117.6° |
| C4 | N5 | C6 | 122.5° | 121.9° |
| C4 | N5 | HN5 | 118.7° | 119.0° |
| C6 | N5 | HN5 | 118.8° | 119.1° |
| N5 | C6 | O7 | 118.8° | 121.3° |
| C18 | C12 | H12 | 109.4° | 109.5° |
| C18 | C12 | H12A | 109.3° | 109.5° |
| C12 | C18 | H18 | 109.5° | 109.5° |
| C12 | C18 | H18A | 109.5° | 109.5° |
| C12 | C18 | H18B | 109.4° | 109.5° |
| H12 | C12 | H12A | 109.6° | 109.5° |
| C15 | C13 | C14 | 112.0° | 109.4° |
| C15 | C13 | H13 | 106.6° | 109.5° |
| C13 | C15 | C16 | 111.0° | 109.5° |
| C13 | C15 | H15 | 109.0° | 109.5° |
| C13 | C15 | H15A | 109.0° | 109.5° |
| C14 | C13 | H13 | 106.7° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.4° | 109.5° |
| C13 | C14 | H14B | 109.4° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| C16 | C15 | H15 | 109.0° | 109.4° |
| C16 | C15 | H15A | 109.0° | 109.5° |
| C15 | C16 | C17 | 110.7° | 109.5° |
| C15 | C16 | H16 | 109.0° | 109.5° |
| C15 | C16 | H16A | 109.1° | 109.5° |
| H15 | C15 | H15A | 110.0° | 109.5° |
| C17 | C16 | H16 | 109.1° | 109.4° |
| C17 | C16 | H16A | 109.1° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.4° |
| C16 | C17 | H17A | 109.5° | 109.5° |
| C16 | C17 | H17B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.9° | 109.4° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.4° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | C13 | 121.1° | 121.7° |
| C6 | C1 | C2 | C12 | 119.6° | 121.7° |
| C6 | C1 | C13 | C12 | 117.6° | 116.8° |
| C6 | C1 | C2 | N3 | 0.1° | 0.1° |
| C6 | C1 | C2 | O8 | 179.7° | 179.9° |
| C1 | C6 | N5 | C4 | 0.3° | 0.1° |
| C1 | C6 | N5 | O7 | 179.6° | 179.8° |
| C1 | C6 | N5 | HN5 | 179.7° | 180.0° |
| C6 | C1 | C12 | C18 | 82.4° | 63.2° |
| C6 | C1 | C12 | H12 | 37.6° | 176.8° |
| C6 | C1 | C12 | H12A | 157.6° | 56.8° |
| C6 | C1 | C13 | C15 | 43.0° | 62.7° |
| C6 | C1 | C13 | C14 | 170.5° | 57.2° |
| C6 | C1 | C13 | H13 | 73.3° | 177.3° |
| C2 | C1 | C13 | C12 | 119.8° | 116.7° |
| C1 | C2 | N3 | O8 | 179.7° | 180.0° |
| C1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C1 | C2 | N3 | HN3 | 179.9° | 180.0° |
| C2 | C1 | C6 | N5 | 0.2° | 0.2° |
| C2 | C1 | C6 | O7 | 179.8° | 180.0° |
| C2 | C1 | C12 | C18 | 156.7° | 63.2° |
| C2 | C1 | C12 | H12 | 83.3° | 56.8° |
| C2 | C1 | C12 | H12A | 36.7° | 176.8° |
| C2 | C1 | C13 | C15 | 79.7° | 170.8° |
| C2 | C1 | C13 | C14 | 47.8° | 69.2° |
| C2 | C1 | C13 | H13 | 164.1° | 50.8° |
| C13 | C1 | C2 | N3 | 121.1° | 121.8° |
| C13 | C1 | C2 | O8 | 59.2° | 58.2° |
| C13 | C1 | C6 | N5 | 123.3° | 121.8° |
| C13 | C1 | C6 | O7 | 56.3° | 58.4° |
| C13 | C1 | C12 | C18 | 34.8° | 180.0° |
| C13 | C1 | C12 | H12 | 154.8° | 60.0° |
| C13 | C1 | C12 | H12A | 85.2° | 60.0° |
| C1 | C13 | C15 | C14 | 127.7° | 120.0° |
| C1 | C13 | C15 | H13 | 115.9° | 120.0° |
| C1 | C13 | C14 | H13 | 116.0° | 120.0° |
| C1 | C13 | C14 | H14 | 180.0° | 54.1° |
| C1 | C13 | C14 | H14A | 60.0° | 65.9° |
| C1 | C13 | C14 | H14B | 60.0° | 174.1° |
| C1 | C13 | C15 | C16 | 178.4° | 175.0° |
| C1 | C13 | C15 | H15 | 58.4° | 65.0° |
| C1 | C13 | C15 | H15A | 61.6° | 55.1° |
| C12 | C1 | C2 | N3 | 119.7° | 121.5° |
| C12 | C1 | C2 | O8 | 60.1° | 58.5° |
| C12 | C1 | C6 | N5 | 119.8° | 121.5° |
| C12 | C1 | C6 | O7 | 60.7° | 58.4° |
| C1 | C12 | C18 | H12 | 120.0° | 120.0° |
| C1 | C12 | C18 | H12A | 120.0° | 120.0° |
| C1 | C12 | H12 | H12A | 119.9° | 120.0° |
| C12 | C1 | C13 | C15 | 160.5° | 54.1° |
| C12 | C1 | C13 | C14 | 71.9° | 174.1° |
| C12 | C1 | C13 | H13 | 44.3° | 65.9° |
| C1 | C12 | C18 | H18 | 180.0° | 180.0° |
| C1 | C12 | C18 | H18A | 60.0° | 60.0° |
| C1 | C12 | C18 | H18B | 60.0° | 60.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.9° |
| C2 | N3 | C4 | O9 | 179.9° | 179.9° |
| C2 | N3 | C4 | N5 | 0.1° | 0.0° |
| O8 | C2 | N3 | C4 | 179.8° | 180.0° |
| O8 | C2 | N3 | HN3 | 0.2° | 0.0° |
| N3 | C4 | O9 | N5 | 180.0° | 180.0° |
| N3 | C4 | N5 | C6 | 0.1° | 0.1° |
| N3 | C4 | N5 | HN5 | 179.9° | 180.0° |
| HN3 | N3 | C4 | O9 | 0.1° | 0.0° |
| HN3 | N3 | C4 | N5 | 179.9° | 179.9° |
| O9 | C4 | N5 | C6 | 179.9° | 179.9° |
| O9 | C4 | N5 | HN5 | 0.1° | 0.0° |
| C4 | N5 | C6 | HN5 | 180.0° | 179.9° |
| C4 | N5 | C6 | O7 | 179.8° | 180.0° |
| HN5 | N5 | C6 | O7 | 0.2° | 0.1° |
| C18 | C12 | H12 | H12A | 119.9° | 120.0° |
| C12 | C18 | H18 | H18A | 120.0° | 120.0° |
| C12 | C18 | H18 | H18B | 120.0° | 120.0° |
| C12 | C18 | H18A | H18B | 120.0° | 120.0° |
| H12 | C12 | C18 | H18 | 60.0° | 60.0° |
| H12 | C12 | C18 | H18A | 180.0° | 180.0° |
| H12 | C12 | C18 | H18B | 60.0° | 60.1° |
| H12A | C12 | C18 | H18 | 60.0° | 60.0° |
| H12A | C12 | C18 | H18A | 60.0° | 60.0° |
| H12A | C12 | C18 | H18B | 180.0° | 179.9° |
| C15 | C13 | C14 | H13 | 116.3° | 120.0° |
| C15 | C13 | C14 | H14 | 52.3° | 174.0° |
| C15 | C13 | C14 | H14A | 172.3° | 54.0° |
| C15 | C13 | C14 | H14B | 67.8° | 66.0° |
| C13 | C15 | C16 | H15 | 120.0° | 120.0° |
| C13 | C15 | C16 | H15A | 120.0° | 120.0° |
| C13 | C15 | H15 | H15A | 119.4° | 120.0° |
| C13 | C15 | C16 | C17 | 123.7° | 180.0° |
| C13 | C15 | C16 | H16 | 116.3° | 60.0° |
| C13 | C15 | C16 | H16A | 3.7° | 60.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | C13 | C15 | C16 | 50.7° | 65.0° |
| C14 | C13 | C15 | H15 | 69.3° | 55.0° |
| C14 | C13 | C15 | H15A | 170.7° | 175.0° |
| H13 | C13 | C14 | H14 | 64.0° | 66.0° |
| H13 | C13 | C14 | H14A | 56.0° | 174.0° |
| H13 | C13 | C14 | H14B | 175.9° | 54.0° |
| H13 | C13 | C15 | C16 | 65.6° | 55.0° |
| H13 | C13 | C15 | H15 | 174.4° | 175.0° |
| H13 | C13 | C15 | H15A | 54.4° | 65.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| C16 | C15 | H15 | H15A | 119.4° | 120.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 120.0° | 120.1° |
| C15 | C16 | H16 | H16A | 119.5° | 120.0° |
| C15 | C16 | C17 | H17 | 180.0° | 60.0° |
| C15 | C16 | C17 | H17A | 60.0° | 59.9° |
| C15 | C16 | C17 | H17B | 60.0° | 180.0° |
| H15 | C15 | C16 | C17 | 3.7° | 60.0° |
| H15 | C15 | C16 | H16 | 123.7° | 180.0° |
| H15 | C15 | C16 | H16A | 116.3° | 60.0° |
| H15A | C15 | C16 | C17 | 116.3° | 60.0° |
| H15A | C15 | C16 | H16 | 3.7° | 60.0° |
| H15A | C15 | C16 | H16A | 123.7° | 180.0° |
| C17 | C16 | H16 | H16A | 119.5° | 119.9° |
| C16 | C17 | H17 | H17A | 120.0° | 119.9° |
| C16 | C17 | H17 | H17B | 120.0° | 120.0° |
| C16 | C17 | H17A | H17B | 120.0° | 120.1° |
| H16 | C16 | C17 | H17 | 60.0° | 180.0° |
| H16 | C16 | C17 | H17A | 180.0° | 60.1° |
| H16 | C16 | C17 | H17B | 60.0° | 60.0° |
| H16A | C16 | C17 | H17 | 60.0° | 60.1° |
| H16A | C16 | C17 | H17A | 60.0° | 180.0° |
| H16A | C16 | C17 | H17B | 180.0° | 59.9° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
