EDP
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 | C14 | sing | 1.53Å | 1.54Å | |
| 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 | 1.34Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| S9 | C4 | doub | 1.71Å | 1.60Å | |
| 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 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | 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 | 110.3° | 116.0° |
| C6 | C1 | C14 | 107.3° | 108.1° |
| C6 | C1 | C12 | 107.2° | 108.1° |
| C1 | C6 | N5 | 122.1° | 117.8° |
| C1 | C6 | O7 | 118.8° | 121.0° |
| C2 | C1 | C14 | 110.5° | 108.2° |
| C2 | C1 | C12 | 110.2° | 108.2° |
| C1 | C2 | N3 | 121.7° | 117.6° |
| C1 | C2 | O8 | 120.4° | 121.2° |
| C14 | C1 | C12 | 111.3° | 108.0° |
| C1 | C14 | C15 | 111.6° | 109.5° |
| C1 | C14 | C16 | 113.4° | 109.4° |
| C1 | C14 | H14 | 105.6° | 109.5° |
| C1 | C12 | C13 | 112.3° | 109.5° |
| C1 | C12 | H12 | 108.6° | 109.4° |
| C1 | C12 | H12A | 108.6° | 109.5° |
| N3 | C2 | O8 | 117.9° | 121.2° |
| C2 | N3 | C4 | 122.4° | 121.9° |
| C2 | N3 | HN3 | 118.8° | 119.0° |
| C4 | N3 | HN3 | 118.8° | 119.0° |
| N3 | C4 | S9 | 119.5° | 117.6° |
| N3 | C4 | N5 | 121.2° | 124.8° |
| S9 | C4 | N5 | 119.3° | 117.6° |
| C4 | N5 | C6 | 122.4° | 121.9° |
| C4 | N5 | HN5 | 118.8° | 119.0° |
| C6 | N5 | HN5 | 118.8° | 119.1° |
| N5 | C6 | O7 | 119.1° | 121.2° |
| C13 | C12 | H12 | 108.5° | 109.5° |
| C13 | C12 | H12A | 108.5° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.4° |
| H12 | C12 | H12A | 110.3° | 109.5° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| C15 | C14 | C16 | 110.7° | 109.5° |
| C15 | C14 | H14 | 108.6° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H15A | 109.5° | 109.5° |
| C14 | C15 | H15B | 109.5° | 109.5° |
| C16 | C14 | H14 | 106.6° | 109.4° |
| C14 | C16 | C17 | 112.6° | 109.5° |
| C14 | C16 | H16 | 108.4° | 109.5° |
| C14 | C16 | H16A | 108.4° | 109.5° |
| H15 | C15 | H15A | 109.4° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.4° |
| C17 | C16 | H16 | 108.5° | 109.5° |
| C17 | C16 | H16A | 108.4° | 109.4° |
| C16 | C17 | C18 | 111.3° | 109.5° |
| C16 | C17 | H17 | 108.9° | 109.5° |
| C16 | C17 | H17A | 108.9° | 109.4° |
| H16 | C16 | H16A | 110.4° | 109.4° |
| C18 | C17 | H17 | 108.9° | 109.5° |
| C18 | C17 | H17A | 108.9° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.5° | 109.5° |
| C17 | C18 | H18B | 109.5° | 109.5° |
| H17 | C17 | H17A | 110.0° | 109.5° |
| H18 | C18 | H18A | 109.4° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.4° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | C14 | 118.5° | 121.6° |
| C6 | C1 | C2 | C12 | 118.1° | 121.6° |
| C6 | C1 | C14 | C12 | 116.9° | 116.8° |
| C6 | C1 | C2 | N3 | 0.9° | 0.1° |
| C6 | C1 | C2 | O8 | 179.2° | 179.9° |
| C1 | C6 | N5 | C4 | 0.9° | 0.2° |
| C1 | C6 | N5 | O7 | 179.0° | 179.8° |
| C1 | C6 | N5 | HN5 | 179.1° | 180.0° |
| C6 | C1 | C12 | C13 | 120.8° | 63.2° |
| C6 | C1 | C12 | H12 | 0.8° | 176.8° |
| C6 | C1 | C12 | H12A | 119.2° | 56.8° |
| C6 | C1 | C14 | C15 | 25.8° | 69.1° |
| C6 | C1 | C14 | C16 | 151.6° | 170.9° |
| C6 | C1 | C14 | H14 | 92.1° | 51.0° |
| C2 | C1 | C14 | C12 | 122.8° | 116.9° |
| C1 | C2 | N3 | O8 | 179.9° | 180.0° |
| C1 | C2 | N3 | C4 | 0.4° | 0.0° |
| C1 | C2 | N3 | HN3 | 179.6° | 180.0° |
| C2 | C1 | C6 | N5 | 1.1° | 0.2° |
| C2 | C1 | C6 | O7 | 179.9° | 180.0° |
| C2 | C1 | C12 | C13 | 119.2° | 63.2° |
| C2 | C1 | C12 | H12 | 120.8° | 56.9° |
| C2 | C1 | C12 | H12A | 0.8° | 176.8° |
| C2 | C1 | C14 | C15 | 94.5° | 57.2° |
| C2 | C1 | C14 | C16 | 31.3° | 62.8° |
| C2 | C1 | C14 | H14 | 147.7° | 177.3° |
| C14 | C1 | C2 | N3 | 117.6° | 121.7° |
| C14 | C1 | C2 | O8 | 62.3° | 58.3° |
| C14 | C1 | C6 | N5 | 119.3° | 121.8° |
| C14 | C1 | C6 | O7 | 59.7° | 58.4° |
| C14 | C1 | C12 | C13 | 3.8° | 180.0° |
| C14 | C1 | C12 | H12 | 116.2° | 60.0° |
| C14 | C1 | C12 | H12A | 123.8° | 59.9° |
| C1 | C14 | C15 | C16 | 127.3° | 120.0° |
| C1 | C14 | C15 | H14 | 116.0° | 120.1° |
| C1 | C14 | C16 | H14 | 115.7° | 120.0° |
| C1 | C14 | C15 | H15 | 180.0° | 55.4° |
| C1 | C14 | C15 | H15A | 60.0° | 64.6° |
| C1 | C14 | C15 | H15B | 60.0° | 175.4° |
| C1 | C14 | C16 | C17 | 172.4° | 175.0° |
| C1 | C14 | C16 | H16 | 67.6° | 55.0° |
| C1 | C14 | C16 | H16A | 52.4° | 65.0° |
| C12 | C1 | C2 | N3 | 119.0° | 121.5° |
| C12 | C1 | C2 | O8 | 61.1° | 58.5° |
| C12 | C1 | C6 | N5 | 121.1° | 121.5° |
| C12 | C1 | C6 | O7 | 59.9° | 58.3° |
| C1 | C12 | C13 | H12 | 120.0° | 120.0° |
| C1 | C12 | C13 | H12A | 120.0° | 120.0° |
| C1 | C12 | H12 | H12A | 118.9° | 120.0° |
| C1 | C12 | C13 | H13 | 180.0° | 60.1° |
| C1 | C12 | C13 | H13A | 60.0° | 60.0° |
| C1 | C12 | C13 | H13B | 60.0° | 180.0° |
| C12 | C1 | C14 | C15 | 142.7° | 174.1° |
| C12 | C1 | C14 | C16 | 91.5° | 54.1° |
| C12 | C1 | C14 | H14 | 24.9° | 65.8° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | S9 | 179.9° | 180.0° |
| C2 | N3 | C4 | N5 | 0.1° | 0.0° |
| O8 | C2 | N3 | C4 | 179.7° | 180.0° |
| O8 | C2 | N3 | HN3 | 0.3° | 0.0° |
| N3 | C4 | S9 | N5 | 180.0° | 180.0° |
| N3 | C4 | N5 | C6 | 0.3° | 0.1° |
| N3 | C4 | N5 | HN5 | 179.7° | 179.9° |
| HN3 | N3 | C4 | S9 | 0.1° | 0.0° |
| HN3 | N3 | C4 | N5 | 179.9° | 180.0° |
| S9 | C4 | N5 | C6 | 179.7° | 179.9° |
| S9 | C4 | N5 | HN5 | 0.3° | 0.1° |
| C4 | N5 | C6 | HN5 | 180.0° | 179.8° |
| C4 | N5 | C6 | O7 | 179.9° | 180.0° |
| HN5 | N5 | C6 | O7 | 0.1° | 0.2° |
| C13 | C12 | H12 | H12A | 118.8° | 120.0° |
| C12 | C13 | H13 | H13A | 120.0° | 120.1° |
| C12 | C13 | H13 | H13B | 120.0° | 119.9° |
| C12 | C13 | H13A | H13B | 120.0° | 119.9° |
| H12 | C12 | C13 | H13 | 60.0° | 180.0° |
| H12 | C12 | C13 | H13A | 180.0° | 59.9° |
| H12 | C12 | C13 | H13B | 60.0° | 60.0° |
| H12A | C12 | C13 | H13 | 60.0° | 60.0° |
| H12A | C12 | C13 | H13A | 60.0° | 180.0° |
| H12A | C12 | C13 | H13B | 180.0° | 60.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| C15 | C14 | C16 | H14 | 118.0° | 120.0° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15B | 120.0° | 120.0° |
| C14 | C15 | H15A | H15B | 120.0° | 120.0° |
| C15 | C14 | C16 | C17 | 46.1° | 65.0° |
| C15 | C14 | C16 | H16 | 166.1° | 175.0° |
| C15 | C14 | C16 | H16A | 73.9° | 55.0° |
| C16 | C14 | C15 | H15 | 52.7° | 64.6° |
| C16 | C14 | C15 | H15A | 67.3° | 175.4° |
| C16 | C14 | C15 | H15B | 172.7° | 55.4° |
| C14 | C16 | C17 | H16 | 120.0° | 120.1° |
| C14 | C16 | C17 | H16A | 120.0° | 120.0° |
| C14 | C16 | H16 | H16A | 118.7° | 120.0° |
| C14 | C16 | C17 | C18 | 109.5° | 180.0° |
| C14 | C16 | C17 | H17 | 10.6° | 59.9° |
| C14 | C16 | C17 | H17A | 130.5° | 60.0° |
| H14 | C14 | C15 | H15 | 64.0° | 175.5° |
| H14 | C14 | C15 | H15A | 176.0° | 55.5° |
| H14 | C14 | C15 | H15B | 56.0° | 64.5° |
| H14 | C14 | C16 | C17 | 71.9° | 55.0° |
| H14 | C14 | C16 | H16 | 48.2° | 65.0° |
| H14 | C14 | C16 | H16A | 168.1° | 175.0° |
| H15 | C15 | H15A | H15B | 120.0° | 119.9° |
| C17 | C16 | H16 | H16A | 118.7° | 119.9° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C16 | C17 | H17 | H17A | 119.2° | 119.9° |
| C16 | C17 | C18 | H18 | 180.0° | 60.0° |
| C16 | C17 | C18 | H18A | 60.0° | 180.0° |
| C16 | C17 | C18 | H18B | 60.0° | 60.0° |
| H16 | C16 | C17 | C18 | 130.5° | 59.9° |
| H16 | C16 | C17 | H17 | 109.4° | 180.0° |
| H16 | C16 | C17 | H17A | 10.5° | 60.1° |
| H16A | C16 | C17 | C18 | 10.6° | 60.0° |
| H16A | C16 | C17 | H17 | 130.6° | 60.1° |
| H16A | C16 | C17 | H17A | 109.4° | 180.0° |
| C18 | C17 | H17 | H17A | 119.3° | 120.1° |
| C17 | C18 | H18 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18B | 120.0° | 120.1° |
| C17 | C18 | H18A | H18B | 120.0° | 120.1° |
| H17 | C17 | C18 | H18 | 60.0° | 60.0° |
| H17 | C17 | C18 | H18A | 180.0° | 60.0° |
| H17 | C17 | C18 | H18B | 60.0° | 180.0° |
| H17A | C17 | C18 | H18 | 60.0° | 180.0° |
| H17A | C17 | C18 | H18A | 60.0° | 60.0° |
| H17A | C17 | C18 | H18B | 180.0° | 60.0° |
| H18 | C18 | H18A | H18B | 120.0° | 119.9° |
