80R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C13 | doub | 1.22Å | 1.23Å | |
| C13 | N14 | sing | 1.35Å | 1.38Å | |
| C13 | N15 | sing | 1.35Å | 1.40Å | |
| N14 | C7 | sing | 1.40Å | 1.39Å | |
| N15 | C8 | sing | 1.39Å | 1.40Å | |
| C7 | C8 | doub | 1.40Å | 1.36Å | Aromatic |
| C7 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N16 | sing | 1.40Å | 1.41Å | |
| N16 | C10 | sing | 1.40Å | 1.42Å | |
| C10 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| CL1 | C12 | sing | 1.74Å | 1.72Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N17 | sing | 1.48Å | 1.44Å | |
| N17 | O20 | sing | 1.22Å | 1.23Å | |
| N17 | O18 | doub | 1.22Å | 1.24Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| N14 | H7 | sing | 0.97Å | 1.00Å | |
| N15 | H8 | sing | 0.97Å | 1.00Å | |
| N16 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C13 | N14 | 125.6° | 125.1° |
| O19 | C13 | N15 | 129.3° | 125.2° |
| N14 | C13 | N15 | 105.2° | 109.7° |
| C13 | N14 | C7 | 109.9° | 108.3° |
| C13 | N14 | H7 | 125.0° | 125.8° |
| C13 | N15 | C8 | 109.7° | 108.4° |
| C13 | N15 | H8 | 125.2° | 125.8° |
| N14 | C7 | C8 | 108.2° | 106.7° |
| N14 | C7 | C1 | 129.4° | 133.2° |
| C7 | N14 | H7 | 125.0° | 125.8° |
| N15 | C8 | C7 | 107.0° | 106.8° |
| N15 | C8 | C5 | 131.8° | 133.3° |
| C8 | N15 | H8 | 125.2° | 125.8° |
| C8 | C7 | C1 | 122.4° | 120.0° |
| C7 | C8 | C5 | 121.2° | 119.9° |
| C7 | C1 | C2 | 116.9° | 119.9° |
| C7 | C1 | H4 | 121.6° | 120.1° |
| C8 | C5 | C9 | 117.5° | 119.8° |
| C8 | C5 | H2 | 121.2° | 120.1° |
| C1 | C2 | C9 | 121.6° | 120.2° |
| C2 | C1 | H4 | 121.6° | 120.0° |
| C1 | C2 | H5 | 119.2° | 119.9° |
| C5 | C9 | C2 | 120.4° | 120.1° |
| C5 | C9 | N16 | 120.7° | 120.0° |
| C9 | C5 | H2 | 121.2° | 120.1° |
| C2 | C9 | N16 | 118.9° | 119.9° |
| C9 | C2 | H5 | 119.2° | 119.9° |
| C9 | N16 | C10 | 128.3° | 120.0° |
| C9 | N16 | H9 | 115.9° | 120.0° |
| N16 | C10 | C3 | 122.7° | 120.1° |
| N16 | C10 | C12 | 119.4° | 120.1° |
| C10 | N16 | H9 | 115.9° | 120.0° |
| C3 | C10 | C12 | 117.8° | 119.8° |
| C10 | C3 | C4 | 121.5° | 119.9° |
| C10 | C3 | H6 | 119.3° | 120.0° |
| C10 | C12 | CL1 | 122.2° | 120.0° |
| C10 | C12 | C6 | 121.9° | 119.9° |
| CL1 | C12 | C6 | 115.9° | 120.0° |
| C3 | C4 | C11 | 118.6° | 120.1° |
| C3 | C4 | H1 | 120.7° | 120.0° |
| C4 | C3 | H6 | 119.2° | 120.0° |
| C12 | C6 | C11 | 118.3° | 120.1° |
| C12 | C6 | H3 | 120.8° | 119.9° |
| C4 | C11 | C6 | 121.9° | 120.2° |
| C4 | C11 | N17 | 119.7° | 119.9° |
| C11 | C4 | H1 | 120.7° | 119.9° |
| C6 | C11 | N17 | 118.4° | 120.0° |
| C11 | C6 | H3 | 120.9° | 120.0° |
| C11 | N17 | O20 | 114.0° | 120.1° |
| C11 | N17 | O18 | 119.2° | 120.0° |
| O20 | N17 | O18 | 126.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C13 | N14 | N15 | 180.0° | 180.0° |
| O19 | C13 | N14 | C7 | 179.9° | 180.0° |
| O19 | C13 | N15 | C8 | 179.9° | 180.0° |
| O19 | C13 | N14 | H7 | 0.2° | 0.0° |
| O19 | C13 | N15 | H8 | 0.1° | 0.0° |
| C13 | N14 | C7 | H7 | 180.0° | 180.0° |
| N14 | C13 | N15 | C8 | 0.0° | 0.0° |
| C13 | N14 | C7 | C8 | 0.1° | 0.0° |
| C13 | N14 | C7 | C1 | 179.9° | 180.0° |
| N14 | C13 | N15 | H8 | 180.0° | 180.0° |
| N15 | C13 | N14 | C7 | 0.1° | 0.0° |
| C13 | N15 | C8 | H8 | 180.0° | 180.0° |
| C13 | N15 | C8 | C7 | 0.1° | 0.0° |
| C13 | N15 | C8 | C5 | 179.9° | 180.0° |
| N15 | C13 | N14 | H7 | 179.9° | 180.0° |
| N14 | C7 | C8 | N15 | 0.1° | 0.0° |
| N14 | C7 | C8 | C1 | 179.8° | 180.0° |
| N14 | C7 | C8 | C5 | 180.0° | 180.0° |
| N14 | C7 | C1 | C2 | 179.7° | 179.7° |
| N14 | C7 | C1 | H4 | 0.3° | 0.1° |
| N15 | C8 | C7 | C5 | 179.9° | 180.0° |
| N15 | C8 | C7 | C1 | 179.9° | 180.0° |
| N15 | C8 | C5 | C9 | 179.8° | 180.0° |
| N15 | C8 | C5 | H2 | 0.2° | 0.3° |
| C8 | C7 | C1 | C2 | 0.0° | 0.3° |
| C7 | C8 | C5 | C9 | 0.0° | 0.0° |
| C7 | C8 | C5 | H2 | 180.0° | 179.7° |
| C8 | C7 | C1 | H4 | 180.0° | 179.9° |
| C8 | C7 | N14 | H7 | 179.9° | 180.0° |
| C7 | C8 | N15 | H8 | 179.9° | 180.0° |
| C1 | C7 | C8 | C5 | 0.2° | 0.0° |
| C7 | C1 | C2 | H4 | 180.0° | 179.7° |
| C7 | C1 | C2 | C9 | 0.5° | 0.5° |
| C7 | C1 | C2 | H5 | 179.5° | 179.9° |
| C1 | C7 | N14 | H7 | 0.1° | 0.0° |
| C8 | C5 | C9 | H2 | 180.0° | 179.8° |
| C8 | C5 | C9 | C2 | 0.4° | 0.2° |
| C8 | C5 | C9 | N16 | 179.7° | 179.7° |
| C5 | C8 | N15 | H8 | 0.1° | 0.0° |
| C1 | C2 | C9 | C5 | 0.7° | 0.5° |
| C1 | C2 | C9 | H5 | 180.0° | 179.6° |
| C1 | C2 | C9 | N16 | 179.4° | 179.5° |
| C5 | C9 | C2 | N16 | 179.9° | 179.9° |
| C5 | C9 | N16 | C10 | 129.3° | 42.3° |
| C5 | C9 | C2 | H5 | 179.3° | 179.9° |
| C5 | C9 | N16 | H9 | 50.7° | 137.7° |
| C2 | C9 | N16 | C10 | 50.8° | 137.7° |
| C2 | C9 | C5 | H2 | 179.6° | 180.0° |
| C9 | C2 | C1 | H4 | 179.5° | 179.9° |
| C2 | C9 | N16 | H9 | 129.2° | 42.2° |
| C9 | N16 | C10 | H9 | 180.0° | 180.0° |
| C9 | N16 | C10 | C3 | 1.0° | 7.6° |
| C9 | N16 | C10 | C12 | 178.9° | 172.9° |
| N16 | C9 | C5 | H2 | 0.3° | 0.0° |
| N16 | C9 | C2 | H5 | 0.6° | 0.1° |
| N16 | C10 | C3 | C12 | 179.9° | 179.5° |
| N16 | C10 | C12 | CL1 | 0.2° | 0.5° |
| N16 | C10 | C3 | C4 | 179.4° | 180.0° |
| N16 | C10 | C12 | C6 | 179.6° | 179.7° |
| N16 | C10 | C3 | H6 | 0.6° | 0.1° |
| C3 | C10 | C12 | CL1 | 179.7° | 180.0° |
| C10 | C3 | C4 | H6 | 180.0° | 180.0° |
| C3 | C10 | C12 | C6 | 0.3° | 0.8° |
| C10 | C3 | C4 | C11 | 0.4° | 0.0° |
| C10 | C3 | C4 | H1 | 179.6° | 179.7° |
| C3 | C10 | N16 | H9 | 179.0° | 172.3° |
| C10 | C12 | CL1 | C6 | 179.4° | 179.2° |
| C12 | C10 | C3 | C4 | 0.5° | 0.5° |
| C10 | C12 | C6 | C11 | 0.1° | 0.5° |
| C10 | C12 | C6 | H3 | 179.9° | 179.4° |
| C12 | C10 | C3 | H6 | 179.5° | 179.4° |
| C12 | C10 | N16 | H9 | 1.1° | 7.1° |
| CL1 | C12 | C6 | C11 | 179.4° | 179.7° |
| CL1 | C12 | C6 | H3 | 0.6° | 0.2° |
| C3 | C4 | C11 | H1 | 180.0° | 179.7° |
| C3 | C4 | C11 | C6 | 0.0° | 0.2° |
| C3 | C4 | C11 | N17 | 179.5° | 179.7° |
| C12 | C6 | C11 | C4 | 0.2° | 0.0° |
| C12 | C6 | C11 | H3 | 180.0° | 179.9° |
| C12 | C6 | C11 | N17 | 179.3° | 180.0° |
| C4 | C11 | C6 | N17 | 179.5° | 179.9° |
| C4 | C11 | N17 | O20 | 141.3° | 0.0° |
| C4 | C11 | N17 | O18 | 37.4° | 179.9° |
| C4 | C11 | C6 | H3 | 179.8° | 179.9° |
| C11 | C4 | C3 | H6 | 179.6° | 179.9° |
| C6 | C11 | N17 | O20 | 38.2° | 179.9° |
| C6 | C11 | N17 | O18 | 143.0° | 0.0° |
| C6 | C11 | C4 | H1 | 180.0° | 179.9° |
| C11 | N17 | O20 | O18 | 178.6° | 179.9° |
| N17 | C11 | C4 | H1 | 0.5° | 0.0° |
| N17 | C11 | C6 | H3 | 0.7° | 0.0° |
| H1 | C4 | C3 | H6 | 0.4° | 0.3° |
| H4 | C1 | C2 | H5 | 0.5° | 0.2° |
