482
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | doub | 1.21Å | 1.22Å | |
| O9 | C8 | doub | 1.21Å | 1.22Å | |
| C10 | C8 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C8 | N7 | sing | 1.35Å | 1.42Å | |
| C11 | C13 | sing | 1.51Å | 1.52Å | |
| N7 | C1 | sing | 1.46Å | 1.40Å | |
| C1 | C5 | sing | 1.54Å | 1.51Å | |
| C1 | C2 | sing | 1.52Å | 1.46Å | |
| C5 | C4 | sing | 1.54Å | 1.49Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C2 | O6 | doub | 1.21Å | 1.21Å | |
| C2 | OAP | sing | 1.35Å | 1.48Å | |
| C4 | OAP | sing | 1.46Å | 1.36Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | C10 | 119.4° | 120.0° |
| O12 | C11 | C13 | 120.1° | 120.0° |
| O9 | C8 | C10 | 120.1° | 120.0° |
| O9 | C8 | N7 | 119.9° | 120.0° |
| C8 | C10 | C11 | 109.7° | 109.4° |
| C10 | C8 | N7 | 120.0° | 120.0° |
| C8 | C10 | H8 | 109.4° | 109.5° |
| C8 | C10 | H9 | 109.4° | 109.5° |
| C10 | C11 | C13 | 120.4° | 120.0° |
| C11 | C10 | H8 | 109.4° | 109.5° |
| C11 | C10 | H9 | 109.4° | 109.5° |
| C8 | N7 | C1 | 119.4° | 120.0° |
| C8 | N7 | H10 | 120.3° | 120.0° |
| C11 | C13 | C14 | 110.8° | 109.5° |
| C11 | C13 | H6 | 109.1° | 109.5° |
| C11 | C13 | H7 | 109.2° | 109.5° |
| N7 | C1 | C5 | 109.9° | 110.5° |
| N7 | C1 | C2 | 109.5° | 110.4° |
| C1 | N7 | H10 | 120.3° | 120.0° |
| N7 | C1 | H11 | 112.2° | 110.4° |
| C5 | C1 | C2 | 103.3° | 104.6° |
| C1 | C5 | C4 | 107.2° | 103.1° |
| C5 | C1 | H11 | 110.5° | 110.4° |
| C1 | C5 | H12 | 110.0° | 110.7° |
| C1 | C5 | H13 | 110.0° | 110.7° |
| C1 | C2 | O6 | 125.9° | 125.9° |
| C1 | C2 | OAP | 108.0° | 108.1° |
| C2 | C1 | H11 | 111.2° | 110.5° |
| C5 | C4 | OAP | 106.7° | 105.1° |
| C4 | C5 | H12 | 110.1° | 110.7° |
| C4 | C5 | H13 | 110.0° | 110.7° |
| C5 | C4 | H14 | 110.2° | 110.3° |
| C5 | C4 | H15 | 110.1° | 110.3° |
| C15 | C14 | C13 | 110.6° | 109.5° |
| C14 | C15 | H1 | 109.5° | 109.5° |
| C14 | C15 | H2 | 109.5° | 109.5° |
| C14 | C15 | H3 | 109.5° | 109.4° |
| C15 | C14 | H4 | 109.2° | 109.5° |
| C15 | C14 | H5 | 109.2° | 109.5° |
| C13 | C14 | H4 | 109.2° | 109.5° |
| C13 | C14 | H5 | 109.2° | 109.5° |
| C14 | C13 | H6 | 109.2° | 109.5° |
| C14 | C13 | H7 | 109.1° | 109.4° |
| O6 | C2 | OAP | 126.1° | 125.9° |
| C2 | OAP | C4 | 107.1° | 108.4° |
| OAP | C4 | H14 | 110.2° | 110.3° |
| OAP | C4 | H15 | 110.2° | 110.4° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H1 | C15 | H3 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H4 | C14 | H5 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.4° | 109.4° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H12 | C5 | H13 | 109.5° | 110.7° |
| H14 | C4 | H15 | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | C10 | C8 | 90.8° | 0.0° |
| O12 | C11 | C10 | C13 | 179.6° | 180.0° |
| O12 | C11 | C13 | C14 | 69.7° | 0.0° |
| O12 | C11 | C13 | H6 | 170.1° | 120.0° |
| O12 | C11 | C13 | H7 | 50.5° | 120.0° |
| O12 | C11 | C10 | H8 | 149.2° | 120.0° |
| O12 | C11 | C10 | H9 | 29.2° | 120.0° |
| O9 | C8 | C10 | N7 | 180.0° | 180.0° |
| O9 | C8 | C10 | C11 | 65.3° | 0.0° |
| O9 | C8 | N7 | C1 | 0.0° | 0.0° |
| O9 | C8 | C10 | H8 | 174.7° | 120.0° |
| O9 | C8 | C10 | H9 | 54.7° | 120.0° |
| O9 | C8 | N7 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | H8 | 120.0° | 120.0° |
| C8 | C10 | C11 | H9 | 120.0° | 120.0° |
| C8 | C10 | C11 | C13 | 89.6° | 180.0° |
| C10 | C8 | N7 | C1 | 179.9° | 180.0° |
| C8 | C10 | H8 | H9 | 119.9° | 120.0° |
| C10 | C8 | N7 | H10 | 0.1° | 0.0° |
| C11 | C10 | C8 | N7 | 114.7° | 180.0° |
| C10 | C11 | C13 | C14 | 110.7° | 180.0° |
| C10 | C11 | C13 | H6 | 9.5° | 60.0° |
| C10 | C11 | C13 | H7 | 129.1° | 60.0° |
| C11 | C10 | H8 | H9 | 119.9° | 120.0° |
| C8 | N7 | C1 | H10 | 180.0° | 180.0° |
| C8 | N7 | C1 | C5 | 132.9° | 155.0° |
| C8 | N7 | C1 | C2 | 114.3° | 89.8° |
| N7 | C8 | C10 | H8 | 5.3° | 60.0° |
| N7 | C8 | C10 | H9 | 125.3° | 60.0° |
| C8 | N7 | C1 | H11 | 9.5° | 32.7° |
| C11 | C13 | C14 | C15 | 67.3° | 180.0° |
| C11 | C13 | C14 | H6 | 120.2° | 120.1° |
| C11 | C13 | C14 | H7 | 120.2° | 120.0° |
| C11 | C13 | C14 | H4 | 172.5° | 60.0° |
| C11 | C13 | C14 | H5 | 52.8° | 60.0° |
| C11 | C13 | H6 | H7 | 119.4° | 120.1° |
| C13 | C11 | C10 | H8 | 30.4° | 60.0° |
| C13 | C11 | C10 | H9 | 150.4° | 60.0° |
| N7 | C1 | C5 | C2 | 116.7° | 118.8° |
| N7 | C1 | C5 | H11 | 124.3° | 122.4° |
| N7 | C1 | C2 | H11 | 124.4° | 122.4° |
| N7 | C1 | C5 | C4 | 118.6° | 119.2° |
| N7 | C1 | C2 | O6 | 77.1° | 40.8° |
| N7 | C1 | C2 | OAP | 102.8° | 139.2° |
| N7 | C1 | C5 | H12 | 121.7° | 122.4° |
| N7 | C1 | C5 | H13 | 1.0° | 0.7° |
| C5 | C1 | C2 | H11 | 118.5° | 118.8° |
| C1 | C5 | C4 | H12 | 119.6° | 118.4° |
| C1 | C5 | C4 | H13 | 119.6° | 118.4° |
| C5 | C1 | C2 | O6 | 165.8° | 159.7° |
| C5 | C1 | C2 | OAP | 14.3° | 20.3° |
| C1 | C5 | C4 | OAP | 18.8° | 17.9° |
| C5 | C1 | N7 | H10 | 47.1° | 25.0° |
| C1 | C5 | H12 | H13 | 121.1° | 123.1° |
| C1 | C5 | C4 | H14 | 100.8° | 136.8° |
| C1 | C5 | C4 | H15 | 138.3° | 101.1° |
| C2 | C1 | C5 | C4 | 1.9° | 0.3° |
| C1 | C2 | O6 | OAP | 179.9° | 180.0° |
| C1 | C2 | OAP | C4 | 27.2° | 33.3° |
| C2 | C1 | N7 | H10 | 65.7° | 90.2° |
| C2 | C1 | C5 | H12 | 121.5° | 118.8° |
| C2 | C1 | C5 | H13 | 117.7° | 118.1° |
| C5 | C4 | OAP | C2 | 27.7° | 32.4° |
| C5 | C4 | OAP | H14 | 119.6° | 118.9° |
| C5 | C4 | OAP | H15 | 119.6° | 118.9° |
| C4 | C5 | C1 | H11 | 117.1° | 118.5° |
| C4 | C5 | H12 | H13 | 121.1° | 123.2° |
| C5 | C4 | H14 | H15 | 121.2° | 122.1° |
| C15 | C14 | C13 | H4 | 120.2° | 120.0° |
| C15 | C14 | C13 | H5 | 120.1° | 120.0° |
| C14 | C15 | H1 | H2 | 120.0° | 120.0° |
| C14 | C15 | H1 | H3 | 120.0° | 120.0° |
| C14 | C15 | H2 | H3 | 120.0° | 120.0° |
| C15 | C14 | H4 | H5 | 119.5° | 120.0° |
| C15 | C14 | C13 | H6 | 172.5° | 60.0° |
| C15 | C14 | C13 | H7 | 52.9° | 59.9° |
| C13 | C14 | C15 | H1 | 180.0° | 60.0° |
| C13 | C14 | C15 | H2 | 60.0° | 60.0° |
| C13 | C14 | C15 | H3 | 60.0° | 180.0° |
| C13 | C14 | H4 | H5 | 119.5° | 120.0° |
| C14 | C13 | H6 | H7 | 119.4° | 119.9° |
| O6 | C2 | OAP | C4 | 152.9° | 146.7° |
| O6 | C2 | C1 | H11 | 47.3° | 81.6° |
| OAP | C2 | C1 | H11 | 132.8° | 98.4° |
| C2 | OAP | C4 | H14 | 91.9° | 151.3° |
| C2 | OAP | C4 | H15 | 147.2° | 86.5° |
| OAP | C4 | C5 | H12 | 138.4° | 100.5° |
| OAP | C4 | C5 | H13 | 100.9° | 136.2° |
| OAP | C4 | H14 | H15 | 121.3° | 122.2° |
| H1 | C15 | H2 | H3 | 120.0° | 120.0° |
| H1 | C15 | C14 | H4 | 59.8° | 60.0° |
| H1 | C15 | C14 | H5 | 59.8° | NaN° |
| H2 | C15 | C14 | H4 | 60.2° | 180.0° |
| H2 | C15 | C14 | H5 | 179.9° | 60.0° |
| H3 | C15 | C14 | H4 | 179.8° | 60.0° |
| H3 | C15 | C14 | H5 | 60.1° | 60.0° |
| H4 | C14 | C13 | H6 | 52.3° | 179.9° |
| H4 | C14 | C13 | H7 | 67.2° | 60.0° |
| H5 | C14 | C13 | H6 | 67.4° | 60.1° |
| H5 | C14 | C13 | H7 | 173.1° | 180.0° |
| H10 | N7 | C1 | H11 | 170.5° | 147.4° |
| H11 | C1 | C5 | H12 | 2.6° | 0.1° |
| H11 | C1 | C5 | H13 | 123.3° | 123.1° |
| H12 | C5 | C4 | H14 | 18.8° | 18.4° |
| H12 | C5 | C4 | H15 | 102.0° | 140.5° |
| H13 | C5 | C4 | H14 | 139.5° | 104.8° |
| H13 | C5 | C4 | H15 | 18.7° | 17.3° |
