80L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C13 | doub | 1.22Å | 1.22Å | |
| C13 | N17 | sing | 1.35Å | 1.38Å | |
| C13 | N18 | sing | 1.35Å | 1.38Å | |
| N17 | C6 | sing | 1.40Å | 1.39Å | |
| N18 | C7 | sing | 1.39Å | 1.38Å | |
| C6 | C7 | doub | 1.40Å | 1.36Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N19 | sing | 1.40Å | 1.39Å | |
| N19 | C10 | sing | 1.40Å | 1.40Å | |
| O24 | C14 | doub | 1.21Å | 1.22Å | |
| C10 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| CL1 | C12 | sing | 1.74Å | 1.73Å | |
| C14 | O26 | sing | 1.34Å | 1.36Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C9 | N20 | sing | 1.40Å | 1.42Å | |
| C9 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | N20 | sing | 1.47Å | 1.45Å | |
| C5 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N21 | sing | 1.48Å | 1.45Å | |
| N21 | O25 | sing | 1.22Å | 1.24Å | |
| N21 | O22 | doub | 1.22Å | 1.24Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| N17 | H10 | sing | 0.97Å | 1.00Å | |
| N18 | H11 | sing | 0.97Å | 1.00Å | |
| N19 | H12 | sing | 0.97Å | 1.00Å | |
| N20 | H13 | sing | 0.97Å | 1.00Å | |
| O26 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C13 | N17 | 128.2° | 125.2° |
| O23 | C13 | N18 | 126.4° | 125.1° |
| N17 | C13 | N18 | 105.4° | 109.7° |
| C13 | N17 | C6 | 109.8° | 108.3° |
| C13 | N17 | H10 | 125.1° | 125.9° |
| C13 | N18 | C7 | 109.7° | 108.4° |
| C13 | N18 | H11 | 125.2° | 125.8° |
| N17 | C6 | C7 | 106.9° | 106.8° |
| N17 | C6 | C1 | 131.6° | 133.2° |
| C6 | N17 | H10 | 125.1° | 125.8° |
| N18 | C7 | C6 | 108.2° | 106.8° |
| N18 | C7 | C3 | 129.9° | 133.2° |
| C7 | N18 | H11 | 125.2° | 125.8° |
| C7 | C6 | C1 | 121.6° | 120.0° |
| C6 | C7 | C3 | 121.9° | 120.0° |
| C6 | C1 | C2 | 117.3° | 119.9° |
| C6 | C1 | H5 | 121.4° | 120.0° |
| C7 | C3 | C8 | 117.6° | 119.8° |
| C7 | C3 | H7 | 121.2° | 120.1° |
| C1 | C2 | C8 | 120.9° | 120.2° |
| C2 | C1 | H5 | 121.4° | 120.1° |
| C1 | C2 | H6 | 119.6° | 119.9° |
| C3 | C8 | C2 | 120.8° | 120.1° |
| C3 | C8 | N19 | 117.9° | 119.9° |
| C8 | C3 | H7 | 121.2° | 120.1° |
| C2 | C8 | N19 | 121.2° | 119.9° |
| C8 | C2 | H6 | 119.6° | 119.9° |
| C8 | N19 | C10 | 129.4° | 120.0° |
| C8 | N19 | H12 | 115.3° | 120.0° |
| N19 | C10 | C4 | 122.5° | 120.1° |
| N19 | C10 | C12 | 118.2° | 120.0° |
| C10 | N19 | H12 | 115.3° | 120.0° |
| O24 | C14 | O26 | 124.6° | 120.0° |
| O24 | C14 | C15 | 125.2° | 120.0° |
| C4 | C10 | C12 | 119.4° | 119.9° |
| C10 | C4 | C9 | 121.7° | 119.9° |
| C10 | C4 | H1 | 119.1° | 120.0° |
| C10 | C12 | CL1 | 124.5° | 120.0° |
| C10 | C12 | C5 | 120.3° | 120.1° |
| CL1 | C12 | C5 | 115.2° | 120.0° |
| O26 | C14 | C15 | 110.2° | 120.0° |
| C14 | O26 | H14 | 109.5° | 117.1° |
| C14 | C15 | C16 | 106.4° | 109.4° |
| C14 | C15 | H3 | 110.2° | 109.5° |
| C14 | C15 | H4 | 110.2° | 109.4° |
| C4 | C9 | N20 | 123.2° | 120.0° |
| C4 | C9 | C11 | 116.8° | 120.0° |
| C9 | C4 | H1 | 119.1° | 120.1° |
| C12 | C5 | C11 | 119.4° | 120.1° |
| C12 | C5 | H2 | 120.3° | 119.9° |
| C15 | C16 | N20 | 109.9° | 109.5° |
| C16 | C15 | H3 | 110.2° | 109.5° |
| C16 | C15 | H4 | 110.2° | 109.5° |
| C15 | C16 | H8 | 109.4° | 109.5° |
| C15 | C16 | H9 | 109.4° | 109.5° |
| N20 | C9 | C11 | 119.9° | 120.0° |
| C9 | N20 | C16 | 123.0° | 120.1° |
| C9 | N20 | H13 | 106.0° | 120.0° |
| C9 | C11 | C5 | 122.4° | 120.1° |
| C9 | C11 | N21 | 122.5° | 120.0° |
| N20 | C16 | H8 | 109.4° | 109.4° |
| N20 | C16 | H9 | 109.3° | 109.4° |
| C16 | N20 | H13 | 106.0° | 120.0° |
| C5 | C11 | N21 | 115.1° | 119.9° |
| C11 | C5 | H2 | 120.3° | 119.9° |
| C11 | N21 | O25 | 114.7° | 120.0° |
| C11 | N21 | O22 | 120.5° | 120.0° |
| O25 | N21 | O22 | 124.6° | 120.0° |
| H3 | C15 | H4 | 109.4° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C13 | N17 | N18 | 179.8° | 179.7° |
| O23 | C13 | N17 | C6 | 179.7° | 180.0° |
| O23 | C13 | N18 | C7 | 179.7° | 179.8° |
| O23 | C13 | N17 | H10 | 0.3° | 0.3° |
| O23 | C13 | N18 | H11 | 0.3° | 0.3° |
| C13 | N17 | C6 | H10 | 180.0° | 179.7° |
| N17 | C13 | N18 | C7 | 0.0° | 0.4° |
| C13 | N17 | C6 | C7 | 0.0° | 0.0° |
| C13 | N17 | C6 | C1 | 179.9° | 179.7° |
| N17 | C13 | N18 | H11 | 179.9° | 180.0° |
| N18 | C13 | N17 | C6 | 0.0° | 0.3° |
| C13 | N18 | C7 | H11 | 180.0° | 179.6° |
| C13 | N18 | C7 | C6 | 0.0° | 0.4° |
| C13 | N18 | C7 | C3 | 179.8° | 179.6° |
| N18 | C13 | N17 | H10 | 180.0° | 180.0° |
| N17 | C6 | C7 | N18 | 0.0° | 0.2° |
| N17 | C6 | C7 | C1 | 179.8° | 179.8° |
| N17 | C6 | C7 | C3 | 179.8° | 179.8° |
| N17 | C6 | C1 | C2 | 179.5° | 179.8° |
| N17 | C6 | C1 | H5 | 0.5° | 0.3° |
| N18 | C7 | C6 | C3 | 179.8° | 180.0° |
| N18 | C7 | C6 | C1 | 179.9° | 180.0° |
| N18 | C7 | C3 | C8 | 179.8° | 179.9° |
| N18 | C7 | C3 | H7 | 0.2° | 0.1° |
| C7 | C6 | C1 | C2 | 0.3° | 0.0° |
| C6 | C7 | C3 | C8 | 0.0° | 0.1° |
| C7 | C6 | C1 | H5 | 179.7° | 179.9° |
| C6 | C7 | C3 | H7 | 180.0° | 179.9° |
| C7 | C6 | N17 | H10 | 180.0° | 179.7° |
| C6 | C7 | N18 | H11 | 180.0° | 180.0° |
| C1 | C6 | C7 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H5 | 180.0° | 179.9° |
| C6 | C1 | C2 | C8 | 0.5° | 0.1° |
| C6 | C1 | C2 | H6 | 179.5° | 180.0° |
| C1 | C6 | N17 | H10 | 0.1° | 0.1° |
| C7 | C3 | C8 | H7 | 180.0° | 180.0° |
| C7 | C3 | C8 | C2 | 0.3° | 0.0° |
| C7 | C3 | C8 | N19 | 179.7° | 180.0° |
| C3 | C7 | N18 | H11 | 0.2° | 0.0° |
| C1 | C2 | C8 | C3 | 0.5° | 0.0° |
| C1 | C2 | C8 | H6 | 180.0° | 179.9° |
| C1 | C2 | C8 | N19 | 180.0° | 180.0° |
| C3 | C8 | C2 | N19 | 179.5° | 180.0° |
| C3 | C8 | N19 | C10 | 128.4° | 38.3° |
| C3 | C8 | C2 | H6 | 179.5° | 179.9° |
| C3 | C8 | N19 | H12 | 51.6° | 141.7° |
| C2 | C8 | N19 | C10 | 52.1° | 141.6° |
| C8 | C2 | C1 | H5 | 179.5° | 180.0° |
| C2 | C8 | C3 | H7 | 179.8° | 180.0° |
| C2 | C8 | N19 | H12 | 127.9° | 38.3° |
| C8 | N19 | C10 | H12 | 180.0° | 179.9° |
| C8 | N19 | C10 | C4 | 2.4° | 8.0° |
| C8 | N19 | C10 | C12 | 177.4° | 172.0° |
| N19 | C8 | C2 | H6 | 0.0° | 0.1° |
| N19 | C8 | C3 | H7 | 0.3° | 0.0° |
| N19 | C10 | C4 | C12 | 179.8° | 179.9° |
| N19 | C10 | C12 | CL1 | 0.3° | 0.1° |
| N19 | C10 | C4 | C9 | 179.0° | 179.9° |
| N19 | C10 | C12 | C5 | 179.3° | 179.4° |
| N19 | C10 | C4 | H1 | 1.0° | 0.3° |
| O24 | C14 | O26 | C15 | 179.5° | 179.9° |
| O24 | C14 | C15 | C16 | 100.4° | 0.1° |
| O24 | C14 | C15 | H3 | 140.1° | 119.9° |
| O24 | C14 | C15 | H4 | 19.2° | 120.0° |
| O24 | C14 | O26 | H14 | 0.0° | 0.1° |
| C4 | C10 | C12 | CL1 | 179.5° | 180.0° |
| C10 | C4 | C9 | H1 | 180.0° | 179.8° |
| C4 | C10 | C12 | C5 | 0.5° | 0.6° |
| C10 | C4 | C9 | N20 | 179.4° | 179.7° |
| C10 | C4 | C9 | C11 | 0.4° | 0.2° |
| C4 | C10 | N19 | H12 | 177.6° | 172.0° |
| C10 | C12 | CL1 | C5 | 179.0° | 179.5° |
| C12 | C10 | C4 | C9 | 0.7° | 0.0° |
| C10 | C12 | C5 | C11 | 0.0° | 0.9° |
| C12 | C10 | C4 | H1 | 179.3° | 179.8° |
| C10 | C12 | C5 | H2 | 179.9° | 179.8° |
| C12 | C10 | N19 | H12 | 2.6° | 8.1° |
| CL1 | C12 | C5 | C11 | 179.0° | 179.7° |
| CL1 | C12 | C5 | H2 | 1.0° | 0.3° |
| O26 | C14 | C15 | C16 | 79.1° | 179.9° |
| O26 | C14 | C15 | H3 | 40.4° | 60.0° |
| O26 | C14 | C15 | H4 | 161.4° | 60.1° |
| C14 | C15 | C16 | H3 | 119.5° | 120.0° |
| C14 | C15 | C16 | H4 | 119.5° | 119.9° |
| C14 | C15 | C16 | N20 | 166.1° | 180.0° |
| C14 | C15 | H3 | H4 | 121.4° | 120.0° |
| C14 | C15 | C16 | H8 | 46.1° | 60.0° |
| C14 | C15 | C16 | H9 | 73.8° | 60.0° |
| C15 | C14 | O26 | H14 | 179.5° | 180.0° |
| C4 | C9 | N20 | C11 | 179.8° | 179.9° |
| C4 | C9 | N20 | C16 | 0.9° | 3.2° |
| C4 | C9 | C11 | C5 | 0.2° | 0.1° |
| C4 | C9 | C11 | N21 | 178.4° | 179.5° |
| C4 | C9 | N20 | H13 | 120.9° | 176.8° |
| C12 | C5 | C11 | C9 | 0.4° | 0.6° |
| C12 | C5 | C11 | H2 | 180.0° | 179.4° |
| C12 | C5 | C11 | N21 | 178.3° | 180.0° |
| C15 | C16 | N20 | C9 | 78.8° | 180.0° |
| C15 | C16 | N20 | H8 | 120.1° | 120.0° |
| C15 | C16 | N20 | H9 | 120.1° | 120.1° |
| C16 | C15 | H3 | H4 | 121.4° | 120.0° |
| C15 | C16 | H8 | H9 | 119.8° | 120.1° |
| C15 | C16 | N20 | H13 | 43.1° | 0.0° |
| C9 | N20 | C16 | H13 | 121.9° | 179.9° |
| N20 | C9 | C11 | C5 | 180.0° | 180.0° |
| N20 | C9 | C11 | N21 | 1.4° | 0.7° |
| N20 | C9 | C4 | H1 | 0.6° | 0.1° |
| C9 | N20 | C16 | H8 | 41.3° | 60.0° |
| C9 | N20 | C16 | H9 | 161.2° | 60.0° |
| C11 | C9 | N20 | C16 | 179.3° | 176.9° |
| C9 | C11 | C5 | N21 | 178.7° | 179.4° |
| C9 | C11 | N21 | O25 | 152.2° | 39.1° |
| C9 | C11 | N21 | O22 | 23.3° | 140.9° |
| C11 | C9 | C4 | H1 | 179.6° | 180.0° |
| C9 | C11 | C5 | H2 | 179.6° | 180.0° |
| C11 | C9 | N20 | H13 | 58.9° | 3.0° |
| N20 | C16 | C15 | H3 | 74.3° | 60.0° |
| N20 | C16 | C15 | H4 | 46.6° | 60.0° |
| N20 | C16 | H8 | H9 | 119.8° | 119.9° |
| C5 | C11 | N21 | O25 | 26.5° | 141.6° |
| C5 | C11 | N21 | O22 | 158.0° | 38.5° |
| C11 | N21 | O25 | O22 | 175.3° | 180.0° |
| N21 | C11 | C5 | H2 | 1.8° | 0.6° |
| H3 | C15 | C16 | H8 | 165.6° | 180.0° |
| H3 | C15 | C16 | H9 | 45.7° | 60.0° |
| H4 | C15 | C16 | H8 | 73.5° | 59.9° |
| H4 | C15 | C16 | H9 | 166.6° | 180.0° |
| H5 | C1 | C2 | H6 | 0.5° | 0.2° |
| H8 | C16 | N20 | H13 | 163.2° | 120.0° |
| H9 | C16 | N20 | H13 | 77.0° | 120.1° |
