R3L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C24 | doub | 1.30Å | 1.33Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.35Å | Aromatic |
| C25 | N6 | sing | 1.46Å | 1.48Å | |
| C24 | C23 | sing | 1.41Å | 1.41Å | Aromatic |
| N6 | C22 | sing | 1.36Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.41Å | 1.41Å | Aromatic |
| C23 | C15 | sing | 1.41Å | 1.44Å | Aromatic |
| C22 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| N1 | C15 | sing | 1.38Å | 1.37Å | |
| N1 | C14 | sing | 1.40Å | 1.35Å | |
| N4 | C16 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C14 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.48Å | |
| C13 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.50Å | |
| O | C5 | doub | 1.22Å | 1.23Å | |
| C5 | N | sing | 1.35Å | 1.36Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C20 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C6 | sing | 1.40Å | 1.42Å | |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | N5 | N6 | 105.8° | 109.7° |
| N5 | C24 | C23 | 111.5° | 108.5° |
| N5 | C24 | H19 | 124.2° | 125.7° |
| N5 | N6 | C25 | 121.1° | 125.8° |
| N5 | N6 | C22 | 112.3° | 108.2° |
| C25 | N6 | C22 | 126.6° | 125.9° |
| N6 | C25 | H21 | 109.5° | 109.5° |
| N6 | C25 | H20 | 109.4° | 109.4° |
| N6 | C25 | H22 | 109.5° | 109.5° |
| C24 | C23 | C22 | 104.9° | 107.0° |
| C24 | C23 | C15 | 140.8° | 134.6° |
| C23 | C24 | H19 | 124.2° | 125.8° |
| N6 | C22 | C23 | 105.5° | 106.6° |
| N6 | C22 | N4 | 128.5° | 134.5° |
| C22 | C23 | C15 | 114.0° | 118.4° |
| C23 | C22 | N4 | 125.9° | 118.9° |
| C23 | C15 | N1 | 119.9° | 120.7° |
| C23 | C15 | N2 | 121.0° | 118.5° |
| C22 | N4 | C16 | 115.0° | 120.6° |
| C15 | N1 | C14 | 138.7° | 120.0° |
| N1 | C15 | N2 | 117.6° | 120.8° |
| C15 | N1 | H14 | 110.7° | 120.0° |
| N1 | C14 | C1 | 118.3° | 120.0° |
| N1 | C14 | C13 | 120.6° | 120.0° |
| C14 | N1 | H14 | 110.7° | 120.0° |
| N4 | C16 | N2 | 126.1° | 122.4° |
| N4 | C16 | C17 | 117.0° | 118.8° |
| C15 | N2 | C16 | 117.7° | 121.1° |
| C | C1 | C14 | 121.6° | 119.8° |
| C | C1 | C2 | 120.8° | 119.9° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.4° | 109.5° |
| C1 | C | H1 | 109.4° | 109.5° |
| C1 | C14 | C13 | 120.2° | 120.0° |
| C14 | C1 | C2 | 117.6° | 120.2° |
| C14 | C13 | C4 | 120.9° | 119.8° |
| C14 | C13 | H13 | 119.5° | 120.1° |
| C1 | C2 | C3 | 121.7° | 120.3° |
| C1 | C2 | H3 | 119.2° | 119.9° |
| N2 | C16 | C17 | 116.6° | 118.8° |
| C16 | C17 | C21 | 122.4° | 120.6° |
| C16 | C17 | C18 | 121.0° | 120.6° |
| C13 | C4 | C3 | 118.9° | 119.8° |
| C13 | C4 | C5 | 114.9° | 120.1° |
| C4 | C13 | H13 | 119.6° | 120.1° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C3 | C2 | H3 | 119.1° | 119.9° |
| C2 | C3 | H4 | 119.7° | 120.0° |
| C21 | C17 | C18 | 116.6° | 118.9° |
| C17 | C21 | N3 | 124.3° | 120.6° |
| C17 | C21 | H18 | 117.9° | 119.7° |
| C17 | C18 | C19 | 120.2° | 118.3° |
| C17 | C18 | H15 | 119.9° | 120.8° |
| C21 | N3 | C20 | 117.3° | 121.9° |
| N3 | C21 | H18 | 117.8° | 119.7° |
| C3 | C4 | C5 | 125.8° | 120.1° |
| C4 | C3 | H4 | 119.8° | 120.0° |
| C4 | C5 | O | 120.3° | 120.0° |
| C4 | C5 | N | 117.3° | 120.0° |
| O | C5 | N | 122.3° | 120.0° |
| C5 | N | C6 | 126.0° | 120.0° |
| C5 | N | H5 | 117.0° | 120.0° |
| C18 | C19 | C20 | 118.4° | 119.3° |
| C19 | C18 | H15 | 119.9° | 120.9° |
| C18 | C19 | H16 | 120.8° | 120.4° |
| N3 | C20 | C19 | 123.3° | 121.0° |
| N3 | C20 | H17 | 118.4° | 119.6° |
| C9 | C8 | C7 | 120.7° | 119.9° |
| C9 | C8 | C10 | 120.7° | 120.0° |
| C8 | C9 | H7 | 109.5° | 109.4° |
| C8 | C9 | H8 | 109.5° | 109.4° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C7 | C6 | 121.1° | 119.9° |
| C7 | C8 | C10 | 118.6° | 120.1° |
| C8 | C7 | H6 | 119.5° | 120.0° |
| C7 | C6 | N | 120.9° | 120.1° |
| C7 | C6 | C12 | 119.4° | 119.8° |
| C6 | C7 | H6 | 119.4° | 120.0° |
| N | C6 | C12 | 119.4° | 120.1° |
| C6 | N | H5 | 117.0° | 120.0° |
| C19 | C20 | H17 | 118.4° | 119.4° |
| C20 | C19 | H16 | 120.9° | 120.4° |
| C8 | C10 | C11 | 120.8° | 120.2° |
| C8 | C10 | H10 | 119.6° | 119.9° |
| C6 | C12 | C11 | 119.8° | 120.0° |
| C6 | C12 | H12 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C11 | C10 | H10 | 119.6° | 119.9° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | H12 | 120.1° | 120.1° |
| H2 | C | H | 109.5° | 109.4° |
| H2 | C | H1 | 109.4° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
| H21 | C25 | H20 | 109.4° | 109.4° |
| H21 | C25 | H22 | 109.5° | 109.5° |
| H20 | C25 | H22 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H9 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | N5 | N6 | C25 | 179.1° | 180.0° |
| N5 | C24 | C23 | H19 | 180.0° | 180.0° |
| C24 | N5 | N6 | C22 | 0.2° | 0.3° |
| N5 | C24 | C23 | C22 | 0.6° | 0.0° |
| N5 | C24 | C23 | C15 | 172.8° | 180.0° |
| N5 | N6 | C25 | C22 | 179.3° | 179.7° |
| N6 | N5 | C24 | C23 | 0.2° | 0.2° |
| N5 | N6 | C22 | C23 | 0.6° | 0.3° |
| N5 | N6 | C22 | N4 | 177.5° | 179.9° |
| N6 | N5 | C24 | H19 | 179.8° | 179.8° |
| N5 | N6 | C25 | H21 | 0.0° | 90.0° |
| N5 | N6 | C25 | H20 | 120.0° | 150.0° |
| N5 | N6 | C25 | H22 | 120.0° | 30.0° |
| C25 | N6 | C22 | C23 | 178.7° | 180.0° |
| C25 | N6 | C22 | N4 | 1.8° | 0.2° |
| N6 | C25 | H21 | H20 | 120.0° | 119.9° |
| N6 | C25 | H21 | H22 | 120.0° | 120.0° |
| N6 | C25 | H20 | H22 | 120.0° | 120.0° |
| C24 | C23 | C22 | N6 | 0.7° | 0.1° |
| C24 | C23 | C22 | C15 | 175.4° | 179.9° |
| C24 | C23 | C22 | N4 | 177.7° | 180.0° |
| C24 | C23 | C15 | N1 | 21.5° | 0.1° |
| C24 | C23 | C15 | N2 | 172.5° | 179.8° |
| N6 | C22 | C23 | N4 | 177.0° | 179.9° |
| N6 | C22 | C23 | C15 | 174.8° | 179.8° |
| N6 | C22 | N4 | C16 | 174.8° | 180.0° |
| C22 | N6 | C25 | H21 | 179.2° | 89.6° |
| C22 | N6 | C25 | H20 | 59.3° | 30.3° |
| C22 | N6 | C25 | H22 | 60.7° | 150.3° |
| C22 | C23 | C15 | N1 | 165.5° | 180.0° |
| C23 | C22 | N4 | C16 | 1.5° | 0.2° |
| C22 | C23 | C15 | N2 | 0.5° | 0.3° |
| C22 | C23 | C24 | H19 | 179.4° | 180.0° |
| C15 | C23 | C22 | N4 | 2.3° | 0.0° |
| C23 | C15 | N1 | N2 | 166.4° | 179.7° |
| C23 | C15 | N1 | C14 | 167.3° | 175.5° |
| C23 | C15 | N2 | C16 | 3.7° | 0.2° |
| C23 | C15 | N1 | H14 | 12.7° | 4.7° |
| C15 | C23 | C24 | H19 | 7.2° | 0.0° |
| C22 | N4 | C16 | N2 | 2.2° | 0.3° |
| C22 | N4 | C16 | C17 | 171.5° | 179.8° |
| C15 | N1 | C14 | H14 | 180.0° | 179.7° |
| C15 | N1 | C14 | C1 | 116.4° | 145.2° |
| C15 | N1 | C14 | C13 | 52.7° | 34.9° |
| N1 | C15 | N2 | C16 | 162.6° | 179.9° |
| C14 | N1 | C15 | N2 | 26.3° | 4.8° |
| N1 | C14 | C1 | C | 12.8° | 0.2° |
| N1 | C14 | C1 | C13 | 169.1° | 179.9° |
| N1 | C14 | C1 | C2 | 168.6° | 179.7° |
| N1 | C14 | C13 | C4 | 171.9° | 180.0° |
| N1 | C14 | C13 | H13 | 8.1° | 0.1° |
| N4 | C16 | N2 | C15 | 4.8° | 0.0° |
| N4 | C16 | N2 | C17 | 173.7° | 179.9° |
| N4 | C16 | C17 | C21 | 7.8° | 5.2° |
| N4 | C16 | C17 | C18 | 170.7° | 174.9° |
| C15 | N2 | C16 | C17 | 168.9° | 180.0° |
| N2 | C15 | N1 | H14 | 153.7° | 175.0° |
| C | C1 | C14 | C2 | 178.6° | 179.5° |
| C | C1 | C14 | C13 | 178.0° | 179.7° |
| C | C1 | C2 | C3 | 176.2° | 180.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C | C1 | C2 | H3 | 3.8° | 0.0° |
| C1 | C14 | C13 | C4 | 3.0° | 0.1° |
| C14 | C1 | C2 | C3 | 2.4° | 0.5° |
| C1 | C14 | N1 | H14 | 63.6° | 35.1° |
| C1 | C14 | C13 | H13 | 177.0° | 179.9° |
| C14 | C1 | C | H2 | 90.7° | 89.5° |
| C14 | C1 | C | H | 149.3° | 30.5° |
| C14 | C1 | C | H1 | 29.3° | 150.5° |
| C14 | C1 | C2 | H3 | 177.6° | 179.5° |
| C13 | C14 | C1 | C2 | 0.6° | 0.2° |
| C14 | C13 | C4 | H13 | 180.0° | 180.0° |
| C14 | C13 | C4 | C3 | 4.7° | 0.1° |
| C14 | C13 | C4 | C5 | 168.6° | 179.7° |
| C13 | C14 | N1 | H14 | 127.3° | 144.8° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.5° |
| C2 | C1 | C | H2 | 90.7° | 90.0° |
| C2 | C1 | C | H | 29.3° | 150.0° |
| C2 | C1 | C | H1 | 149.3° | 29.9° |
| C1 | C2 | C3 | H4 | 179.3° | 179.4° |
| N2 | C16 | C17 | C21 | 177.9° | 174.9° |
| N2 | C16 | C17 | C18 | 3.5° | 5.1° |
| C16 | C17 | C21 | C18 | 178.6° | 180.0° |
| C16 | C17 | C21 | N3 | 178.7° | 180.0° |
| C16 | C17 | C18 | C19 | 178.9° | 180.0° |
| C16 | C17 | C21 | H18 | 1.3° | 0.0° |
| C16 | C17 | C18 | H15 | 1.1° | 0.0° |
| C13 | C4 | C3 | C2 | 2.9° | 0.2° |
| C13 | C4 | C3 | C5 | 172.5° | 179.8° |
| C13 | C4 | C5 | O | 10.2° | 5.3° |
| C13 | C4 | C5 | N | 173.5° | 174.6° |
| C13 | C4 | C3 | H4 | 177.1° | 179.7° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 169.6° | 180.0° |
| C17 | C21 | N3 | H18 | 180.0° | 179.9° |
| C21 | C17 | C18 | C19 | 0.3° | 0.0° |
| C17 | C21 | N3 | C20 | 0.3° | 0.1° |
| C21 | C17 | C18 | H15 | 179.7° | 180.0° |
| C18 | C17 | C21 | N3 | 0.1° | 0.1° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C21 | H18 | 179.9° | 180.0° |
| C17 | C18 | C19 | H16 | 179.9° | 179.9° |
| C21 | N3 | C20 | C19 | 0.6° | 0.1° |
| C21 | N3 | C20 | H17 | 179.4° | 180.0° |
| C3 | C4 | C5 | O | 162.6° | 174.9° |
| C3 | C4 | C5 | N | 13.7° | 5.1° |
| C3 | C4 | C13 | H13 | 175.3° | 179.9° |
| C4 | C3 | C2 | H3 | 179.3° | 179.5° |
| C4 | C5 | O | N | 176.2° | 179.9° |
| C4 | C5 | N | C6 | 166.9° | 174.1° |
| C5 | C4 | C13 | H13 | 11.4° | 0.3° |
| C4 | C5 | N | H5 | 13.1° | 6.0° |
| C5 | C4 | C3 | H4 | 10.4° | 0.1° |
| O | C5 | N | C6 | 9.4° | 5.8° |
| O | C5 | N | H5 | 170.6° | 174.1° |
| C5 | N | C6 | C7 | 14.7° | 153.7° |
| C5 | N | C6 | H5 | 180.0° | 180.0° |
| C5 | N | C6 | C12 | 172.7° | 26.1° |
| C18 | C19 | C20 | N3 | 0.4° | 0.0° |
| C18 | C19 | C20 | H16 | 180.0° | 179.9° |
| C18 | C19 | C20 | H17 | 179.6° | 179.9° |
| N3 | C20 | C19 | H17 | 180.0° | 179.9° |
| C20 | N3 | C21 | H18 | 179.7° | 180.0° |
| N3 | C20 | C19 | H16 | 179.6° | 179.9° |
| C9 | C8 | C7 | C10 | 179.0° | 180.0° |
| C9 | C8 | C7 | C6 | 178.6° | 180.0° |
| C9 | C8 | C10 | C11 | 178.3° | 180.0° |
| C9 | C8 | C7 | H6 | 1.3° | 0.1° |
| C9 | C8 | C10 | H10 | 1.7° | 0.0° |
| C8 | C9 | H7 | H8 | 120.0° | 119.9° |
| C8 | C9 | H7 | H9 | 120.0° | 120.0° |
| C8 | C9 | H8 | H9 | 120.0° | 120.1° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| C8 | C7 | C6 | N | 172.7° | 179.7° |
| C8 | C7 | C6 | C12 | 0.0° | 0.0° |
| C7 | C8 | C10 | C11 | 0.7° | 0.0° |
| C7 | C8 | C10 | H10 | 179.3° | 180.0° |
| C7 | C8 | C9 | H7 | 90.5° | 90.0° |
| C7 | C8 | C9 | H8 | 149.5° | 150.0° |
| C7 | C8 | C9 | H9 | 29.5° | 30.0° |
| C7 | C6 | N | C12 | 172.6° | 179.8° |
| C6 | C7 | C8 | C10 | 0.4° | 0.0° |
| C7 | C6 | C12 | C11 | 0.0° | 0.1° |
| C7 | C6 | N | H5 | 165.3° | 26.3° |
| C7 | C6 | C12 | H12 | 180.0° | 180.0° |
| N | C6 | C12 | C11 | 172.7° | 179.7° |
| N | C6 | C7 | H6 | 7.4° | 0.2° |
| N | C6 | C12 | H12 | 7.3° | 0.3° |
| C20 | C19 | C18 | H15 | 179.9° | 180.0° |
| C8 | C10 | C11 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | C8 | C7 | H6 | 179.6° | 179.9° |
| C8 | C10 | C11 | H11 | 179.3° | 180.0° |
| C10 | C8 | C9 | H7 | 90.5° | 90.0° |
| C10 | C8 | C9 | H8 | 29.5° | 29.9° |
| C10 | C8 | C9 | H9 | 149.5° | 150.0° |
| C6 | C12 | C11 | C10 | 0.3° | 0.1° |
| C6 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C6 | C7 | H6 | 180.0° | 180.0° |
| C12 | C6 | N | H5 | 7.3° | 153.9° |
| C6 | C12 | C11 | H11 | 179.7° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C12 | C11 | C10 | H10 | 179.3° | 180.0° |
| H10 | C10 | C11 | H11 | 0.7° | 0.0° |
| H17 | C20 | C19 | H16 | 0.4° | 0.0° |
| H2 | C | H | H1 | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.0° |
| H15 | C18 | C19 | H16 | 0.1° | 0.1° |
| H3 | C2 | C3 | H4 | 0.7° | 0.6° |
| H21 | C25 | H20 | H22 | 120.0° | 120.0° |
| H7 | C9 | H8 | H9 | 120.0° | 120.0° |
