L1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | N3 | sing | 1.38Å | 1.35Å | |
| N1 | C2 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N4 | sing | 1.38Å | 1.34Å | |
| N2 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C12 | sing | 1.48Å | 1.50Å | Aromatic |
| N3 | HN31 | sing | 0.97Å | 1.00Å | |
| N3 | HN32 | sing | 0.97Å | 1.00Å | |
| N4 | HN41 | sing | 0.97Å | 1.00Å | |
| N4 | HN42 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.36Å | 1.42Å | Aromatic |
| C7 | C12 | doub | 1.41Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.42Å | 1.44Å | Aromatic |
| C9 | C13 | sing | 1.41Å | 1.51Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | N5 | sing | 1.34Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.37Å | 1.54Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.39Å | 1.55Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | N5 | doub | 1.31Å | 1.49Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N5 | C16 | sing | 1.47Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | O1 | sing | 1.43Å | 1.42Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| O1 | C19 | sing | 1.43Å | 1.43Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C4 | 123.8° | 118.9° |
| N1 | C1 | N3 | 115.9° | 120.5° |
| C1 | N1 | C2 | 116.7° | 120.7° |
| C4 | C1 | N3 | 120.3° | 120.6° |
| C1 | C4 | C3 | 114.5° | 118.2° |
| C1 | C4 | C12 | 121.6° | 120.9° |
| C1 | N3 | HN31 | 109.5° | 120.0° |
| C1 | N3 | HN32 | 109.5° | 120.0° |
| N1 | C2 | N2 | 123.9° | 121.9° |
| N1 | C2 | N4 | 119.5° | 119.0° |
| N2 | C2 | N4 | 116.6° | 119.1° |
| C2 | N2 | C3 | 120.1° | 121.1° |
| C2 | N4 | HN41 | 109.5° | 120.0° |
| C2 | N4 | HN42 | 109.5° | 120.0° |
| N2 | C3 | C4 | 120.9° | 119.1° |
| N2 | C3 | C5 | 115.1° | 120.4° |
| C4 | C3 | C5 | 124.0° | 120.4° |
| C3 | C4 | C12 | 123.2° | 120.9° |
| C3 | C5 | C6 | 111.3° | 109.5° |
| C3 | C5 | H51 | 108.8° | 109.5° |
| C3 | C5 | H52 | 108.5° | 109.5° |
| C4 | C12 | C7 | 125.1° | 119.7° |
| C4 | C12 | C11 | 116.7° | 119.7° |
| HN31 | N3 | HN32 | 109.4° | 120.0° |
| HN41 | N4 | HN42 | 109.5° | 119.9° |
| C6 | C5 | H51 | 108.9° | 109.4° |
| C6 | C5 | H52 | 108.4° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.4° |
| C5 | C6 | H62 | 109.4° | 109.4° |
| C5 | C6 | H63 | 109.4° | 109.5° |
| H51 | C5 | H52 | 110.9° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.5° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.5° |
| C8 | C7 | C12 | 119.7° | 120.7° |
| C8 | C7 | H7 | 120.1° | 119.6° |
| C7 | C8 | C9 | 121.8° | 119.9° |
| C7 | C8 | H8 | 119.1° | 120.0° |
| C12 | C7 | H7 | 120.1° | 119.6° |
| C7 | C12 | C11 | 118.1° | 120.7° |
| C9 | C8 | H8 | 119.1° | 120.0° |
| C8 | C9 | C10 | 119.0° | 119.9° |
| C8 | C9 | C13 | 118.5° | 121.1° |
| C10 | C9 | C13 | 122.5° | 118.9° |
| C9 | C10 | C11 | 117.0° | 119.2° |
| C9 | C10 | N5 | 121.0° | 119.9° |
| C9 | C13 | C14 | 117.1° | 118.2° |
| C9 | C13 | H13 | 121.4° | 120.9° |
| C11 | C10 | N5 | 121.9° | 120.9° |
| C10 | C11 | C12 | 124.3° | 119.5° |
| C10 | C11 | H11 | 117.8° | 120.2° |
| C10 | N5 | C15 | 122.6° | 121.3° |
| C10 | N5 | C16 | 122.7° | 119.3° |
| C12 | C11 | H11 | 117.9° | 120.3° |
| C14 | C13 | H13 | 121.5° | 120.9° |
| C13 | C14 | C15 | 118.2° | 119.9° |
| C13 | C14 | H14 | 120.9° | 120.0° |
| C15 | C14 | H14 | 120.9° | 120.0° |
| C14 | C15 | N5 | 118.6° | 121.7° |
| C14 | C15 | H15 | 120.7° | 119.2° |
| N5 | C15 | H15 | 120.7° | 119.1° |
| C15 | N5 | C16 | 114.7° | 119.3° |
| N5 | C16 | C17 | 108.0° | 109.5° |
| N5 | C16 | H161 | 110.0° | 109.4° |
| N5 | C16 | H162 | 110.3° | 109.5° |
| C17 | C16 | H161 | 110.0° | 109.5° |
| C17 | C16 | H162 | 110.3° | 109.5° |
| C16 | C17 | C18 | 117.7° | 109.5° |
| C16 | C17 | H171 | 106.8° | 109.5° |
| C16 | C17 | H172 | 104.9° | 109.4° |
| H161 | C16 | H162 | 108.4° | 109.4° |
| C18 | C17 | H171 | 106.8° | 109.5° |
| C18 | C17 | H172 | 104.9° | 109.5° |
| C17 | C18 | O1 | 119.7° | 109.5° |
| C17 | C18 | H181 | 106.2° | 109.5° |
| C17 | C18 | H182 | 103.8° | 109.5° |
| H171 | C17 | H172 | 116.2° | 109.5° |
| O1 | C18 | H181 | 106.2° | 109.4° |
| O1 | C18 | H182 | 103.8° | 109.4° |
| C18 | O1 | C19 | 110.8° | 106.8° |
| H181 | C18 | H182 | 117.9° | 109.5° |
| O1 | C19 | H191 | 109.5° | 109.5° |
| O1 | C19 | H192 | 109.5° | 109.4° |
| O1 | C19 | H193 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C4 | N3 | 179.8° | 179.7° |
| C1 | N1 | C2 | N2 | 0.4° | 0.1° |
| C1 | N1 | C2 | N4 | 179.9° | 180.0° |
| N1 | C1 | C4 | C3 | 2.1° | 0.5° |
| N1 | C1 | C4 | C12 | 168.4° | 180.0° |
| N1 | C1 | N3 | HN31 | 142.4° | 0.0° |
| N1 | C1 | N3 | HN32 | 22.5° | 180.0° |
| C4 | C1 | N1 | C2 | 1.1° | 0.3° |
| C1 | C4 | C3 | N2 | 1.7° | 0.4° |
| C1 | C4 | C3 | C12 | 170.4° | 179.5° |
| C1 | C4 | C3 | C5 | 179.5° | 179.8° |
| C4 | C1 | N3 | HN31 | 37.8° | 179.7° |
| C4 | C1 | N3 | HN32 | 157.7° | 0.3° |
| C1 | C4 | C12 | C7 | 102.7° | 115.0° |
| C1 | C4 | C12 | C11 | 77.9° | 65.3° |
| N3 | C1 | N1 | C2 | 179.1° | 180.0° |
| N3 | C1 | C4 | C3 | 178.1° | 179.8° |
| N3 | C1 | C4 | C12 | 11.3° | 0.3° |
| C1 | N3 | HN31 | HN32 | 120.0° | 180.0° |
| N1 | C2 | N2 | N4 | 179.7° | 180.0° |
| N1 | C2 | N2 | C3 | 0.8° | 0.1° |
| N1 | C2 | N4 | HN41 | 32.5° | 179.9° |
| N1 | C2 | N4 | HN42 | 87.5° | 0.0° |
| C2 | N2 | C3 | C4 | 0.3° | 0.2° |
| C2 | N2 | C3 | C5 | 179.3° | 180.0° |
| N2 | C2 | N4 | HN41 | 147.8° | 0.0° |
| N2 | C2 | N4 | HN42 | 92.2° | 180.0° |
| N4 | C2 | N2 | C3 | 179.5° | 180.0° |
| C2 | N4 | HN41 | HN42 | 120.0° | 179.9° |
| N2 | C3 | C4 | C5 | 178.9° | 179.8° |
| N2 | C3 | C4 | C12 | 168.7° | 180.0° |
| N2 | C3 | C5 | C6 | 77.8° | 90.0° |
| N2 | C3 | C5 | H51 | 162.2° | 30.0° |
| N2 | C3 | C5 | H52 | 41.4° | 150.0° |
| C4 | C3 | C5 | C6 | 101.1° | 90.2° |
| C4 | C3 | C5 | H51 | 18.9° | 149.8° |
| C4 | C3 | C5 | H52 | 139.7° | 29.8° |
| C3 | C4 | C12 | C7 | 87.6° | 65.4° |
| C3 | C4 | C12 | C11 | 91.8° | 114.2° |
| C5 | C3 | C4 | C12 | 10.2° | 0.2° |
| C3 | C5 | C6 | H51 | 120.0° | 120.0° |
| C3 | C5 | C6 | H52 | 119.2° | 120.0° |
| C3 | C5 | H51 | H52 | 119.2° | 120.0° |
| C3 | C5 | C6 | H61 | 33.3° | 60.0° |
| C3 | C5 | C6 | H62 | 153.3° | 60.0° |
| C3 | C5 | C6 | H63 | 86.7° | 180.0° |
| C4 | C12 | C7 | C8 | 179.4° | 180.0° |
| C4 | C12 | C7 | C11 | 179.4° | 179.7° |
| C4 | C12 | C7 | H7 | 0.6° | 0.1° |
| C4 | C12 | C11 | C10 | 179.5° | 179.8° |
| C4 | C12 | C11 | H11 | 0.4° | 0.1° |
| C6 | C5 | H51 | H52 | 119.2° | 120.0° |
| C5 | C6 | H61 | H62 | 120.0° | 119.9° |
| C5 | C6 | H61 | H63 | 120.0° | 120.0° |
| C5 | C6 | H62 | H63 | 120.0° | 120.0° |
| H51 | C5 | C6 | H61 | 153.3° | 60.1° |
| H51 | C5 | C6 | H62 | 86.7° | 180.0° |
| H51 | C5 | C6 | H63 | 33.3° | 60.0° |
| H52 | C5 | C6 | H61 | 85.9° | 180.0° |
| H52 | C5 | C6 | H62 | 34.1° | 60.0° |
| H52 | C5 | C6 | H63 | 154.1° | 60.0° |
| H61 | C6 | H62 | H63 | 120.0° | 120.1° |
| C8 | C7 | C12 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | C13 | 179.8° | 180.0° |
| C8 | C7 | C12 | C11 | 0.0° | 0.3° |
| C12 | C7 | C8 | C9 | 0.0° | 0.0° |
| C12 | C7 | C8 | H8 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 0.1° | 0.6° |
| C7 | C12 | C11 | H11 | 179.9° | 179.7° |
| H7 | C7 | C8 | C9 | 180.0° | 179.9° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H7 | C7 | C12 | C11 | 180.0° | 179.7° |
| C8 | C9 | C10 | C13 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C8 | C9 | C10 | N5 | 179.8° | 180.0° |
| C8 | C9 | C13 | C14 | 179.6° | 179.9° |
| C8 | C9 | C13 | H13 | 0.4° | 0.0° |
| H8 | C8 | C9 | C10 | 179.9° | 180.0° |
| H8 | C8 | C9 | C13 | 0.2° | 0.1° |
| C9 | C10 | C11 | N5 | 179.9° | 179.8° |
| C9 | C10 | C11 | C12 | 0.1° | 0.5° |
| C9 | C10 | C11 | H11 | 179.9° | 179.8° |
| C10 | C9 | C13 | C14 | 0.6° | 0.0° |
| C10 | C9 | C13 | H13 | 179.4° | 179.9° |
| C9 | C10 | N5 | C15 | 0.1° | 0.0° |
| C9 | C10 | N5 | C16 | 179.0° | 180.0° |
| C13 | C9 | C10 | C11 | 179.9° | 179.8° |
| C13 | C9 | C10 | N5 | 0.0° | 0.0° |
| C9 | C13 | C14 | H13 | 180.0° | 179.9° |
| C9 | C13 | C14 | C15 | 1.0° | 0.1° |
| C9 | C13 | C14 | H14 | 178.9° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | C10 | N5 | C15 | 180.0° | 179.8° |
| C11 | C10 | N5 | C16 | 0.9° | 0.2° |
| N5 | C10 | C11 | C12 | 179.8° | 179.7° |
| N5 | C10 | C11 | H11 | 0.3° | 0.0° |
| C10 | N5 | C15 | C14 | 0.4° | 0.0° |
| C10 | N5 | C15 | C16 | 179.2° | 180.0° |
| C10 | N5 | C15 | H15 | 179.6° | 180.0° |
| C10 | N5 | C16 | C17 | 82.6° | 85.0° |
| C10 | N5 | C16 | H161 | 157.4° | 154.9° |
| C10 | N5 | C16 | H162 | 38.0° | 35.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | N5 | 0.9° | 0.1° |
| C13 | C14 | C15 | H15 | 179.0° | 179.9° |
| H13 | C13 | C14 | C15 | 179.0° | 180.0° |
| H13 | C13 | C14 | H14 | 1.1° | 0.1° |
| C14 | C15 | N5 | H15 | 180.0° | 180.0° |
| C14 | C15 | N5 | C16 | 179.6° | 180.0° |
| H14 | C14 | C15 | N5 | 179.0° | 179.9° |
| H14 | C14 | C15 | H15 | 1.0° | 0.1° |
| C15 | N5 | C16 | C17 | 98.2° | 95.0° |
| C15 | N5 | C16 | H161 | 21.7° | 25.1° |
| C15 | N5 | C16 | H162 | 141.2° | 145.0° |
| H15 | C15 | N5 | C16 | 0.4° | 0.0° |
| N5 | C16 | C17 | H161 | 120.0° | 120.0° |
| N5 | C16 | C17 | H162 | 120.6° | 120.0° |
| N5 | C16 | H161 | H162 | 120.6° | 120.0° |
| N5 | C16 | C17 | C18 | 160.4° | 180.0° |
| N5 | C16 | C17 | H171 | 40.4° | 60.0° |
| N5 | C16 | C17 | H172 | 83.5° | 60.0° |
| C17 | C16 | H161 | H162 | 120.6° | 120.0° |
| C16 | C17 | C18 | H171 | 120.0° | 120.0° |
| C16 | C17 | C18 | H172 | 116.1° | 119.9° |
| C16 | C17 | H171 | H172 | 116.6° | 120.0° |
| C16 | C17 | C18 | O1 | 148.2° | 180.0° |
| C16 | C17 | C18 | H181 | 28.3° | 60.0° |
| C16 | C17 | C18 | H182 | 96.7° | 60.0° |
| H161 | C16 | C17 | C18 | 79.6° | 60.0° |
| H161 | C16 | C17 | H171 | 160.4° | 180.0° |
| H161 | C16 | C17 | H172 | 36.5° | 60.0° |
| H162 | C16 | C17 | C18 | 39.9° | 60.0° |
| H162 | C16 | C17 | H171 | 80.1° | 60.0° |
| H162 | C16 | C17 | H172 | 156.0° | 180.0° |
| C18 | C17 | H171 | H172 | 116.6° | 120.0° |
| C17 | C18 | O1 | H181 | 120.0° | 120.0° |
| C17 | C18 | O1 | H182 | 115.1° | 120.0° |
| C17 | C18 | H181 | H182 | 115.8° | 120.1° |
| C17 | C18 | O1 | C19 | 179.9° | 180.0° |
| H171 | C17 | C18 | O1 | 91.8° | 60.0° |
| H171 | C17 | C18 | H181 | 148.2° | 180.0° |
| H171 | C17 | C18 | H182 | 23.3° | 59.9° |
| H172 | C17 | C18 | O1 | 32.1° | 60.1° |
| H172 | C17 | C18 | H181 | 87.9° | 59.9° |
| H172 | C17 | C18 | H182 | 147.2° | 180.0° |
| O1 | C18 | H181 | H182 | 115.8° | 120.0° |
| C18 | O1 | C19 | H191 | 65.3° | 59.9° |
| C18 | O1 | C19 | H192 | 54.8° | 60.0° |
| C18 | O1 | C19 | H193 | 174.8° | 180.0° |
| H181 | C18 | O1 | C19 | 59.9° | 60.0° |
| H182 | C18 | O1 | C19 | 65.0° | 60.0° |
| O1 | C19 | H191 | H192 | 120.0° | 119.9° |
| O1 | C19 | H191 | H193 | 120.0° | 120.1° |
| O1 | C19 | H192 | H193 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
