Y8L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | N16 | sing | 1.47Å | 1.48Å | |
| C18 | N19 | sing | 1.47Å | 1.47Å | |
| N19 | C20 | sing | 1.47Å | 1.46Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | N16 | sing | 1.47Å | 1.47Å | |
| N16 | C12 | sing | 1.40Å | 1.41Å | |
| C12 | C13 | sing | 1.46Å | 1.40Å | |
| C12 | C11 | doub | 1.34Å | 1.39Å | |
| C13 | C14 | doub | 1.35Å | 1.40Å | |
| C14 | C9 | sing | 1.41Å | 1.39Å | |
| C11 | C10 | sing | 1.51Å | 1.40Å | |
| C10 | C9 | sing | 1.51Å | 1.40Å | |
| C9 | N7 | doub | 1.31Å | 1.35Å | |
| N7 | C4 | sing | 1.36Å | 1.35Å | |
| C4 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N5 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C15 | sing | 1.48Å | 1.40Å | |
| C15 | S23 | sing | 1.77Å | 1.72Å | |
| C15 | C26 | doub | 1.34Å | 1.41Å | |
| S23 | C24 | sing | 1.72Å | 1.69Å | |
| C24 | O28 | doub | 1.22Å | 1.23Å | |
| C24 | N25 | sing | 1.34Å | 1.34Å | |
| N25 | C29 | sing | 1.47Å | 1.49Å | |
| N25 | C26 | sing | 1.35Å | 1.34Å | |
| C26 | C27 | sing | 1.51Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N19 | H19 | sing | 1.01Å | 1.00Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | N16 | 115.5° | 108.5° |
| C17 | C18 | N19 | 112.7° | 109.4° |
| C18 | C17 | H171 | 107.5° | 109.6° |
| C18 | C17 | H172 | 106.2° | 109.7° |
| C17 | C18 | H181 | 108.4° | 109.5° |
| C17 | C18 | H182 | 107.7° | 109.5° |
| C17 | N16 | C21 | 121.2° | 118.2° |
| C17 | N16 | C12 | 118.6° | 120.9° |
| N16 | C17 | H171 | 107.5° | 109.6° |
| N16 | C17 | H172 | 106.1° | 109.7° |
| C18 | N19 | C20 | 108.4° | 111.3° |
| N19 | C18 | H181 | 108.4° | 109.5° |
| N19 | C18 | H182 | 107.7° | 109.5° |
| C18 | N19 | H19 | 109.8° | 111.0° |
| N19 | C20 | C21 | 108.0° | 109.3° |
| C20 | N19 | H19 | 109.8° | 111.0° |
| N19 | C20 | H201 | 110.0° | 109.4° |
| N19 | C20 | H202 | 110.3° | 109.5° |
| C20 | C21 | N16 | 110.6° | 108.6° |
| C21 | C20 | H201 | 109.9° | 109.5° |
| C21 | C20 | H202 | 110.3° | 109.5° |
| C20 | C21 | H211 | 109.1° | 109.7° |
| C20 | C21 | H212 | 108.9° | 109.6° |
| C21 | N16 | C12 | 119.5° | 120.9° |
| N16 | C21 | H211 | 109.1° | 109.6° |
| N16 | C21 | H212 | 108.8° | 109.7° |
| N16 | C12 | C13 | 121.0° | 119.3° |
| N16 | C12 | C11 | 120.2° | 119.3° |
| C13 | C12 | C11 | 118.8° | 121.4° |
| C12 | C13 | C14 | 121.0° | 122.7° |
| C12 | C13 | H13 | 119.5° | 118.6° |
| C12 | C11 | C10 | 119.4° | 118.8° |
| C12 | C11 | H11 | 120.3° | 120.6° |
| C13 | C14 | C9 | 120.9° | 121.1° |
| C14 | C13 | H13 | 119.5° | 118.7° |
| C13 | C14 | H14 | 119.6° | 119.5° |
| C14 | C9 | C10 | 117.5° | 118.4° |
| C14 | C9 | N7 | 123.9° | 120.8° |
| C9 | C14 | H14 | 119.5° | 119.5° |
| C11 | C10 | C9 | 122.5° | 117.6° |
| C10 | C11 | H11 | 120.3° | 120.6° |
| C11 | C10 | H101 | 105.4° | 107.8° |
| C11 | C10 | H102 | 102.3° | 107.8° |
| C10 | C9 | N7 | 118.6° | 120.8° |
| C9 | C10 | H101 | 105.3° | 107.8° |
| C9 | C10 | H102 | 102.3° | 107.8° |
| C9 | N7 | C4 | 127.6° | 120.0° |
| N7 | C4 | N5 | 124.7° | 119.2° |
| N7 | C4 | N3 | 116.4° | 119.1° |
| N5 | C4 | N3 | 118.7° | 121.6° |
| C4 | N5 | C6 | 122.0° | 120.5° |
| C4 | N3 | C2 | 122.2° | 121.0° |
| N5 | C6 | C1 | 118.3° | 119.0° |
| N5 | C6 | C15 | 122.4° | 120.5° |
| N3 | C2 | C1 | 119.7° | 119.4° |
| N3 | C2 | H2 | 120.2° | 120.3° |
| C2 | C1 | C6 | 118.9° | 118.6° |
| C1 | C2 | H2 | 120.1° | 120.3° |
| C2 | C1 | H1 | 120.6° | 120.8° |
| C1 | C6 | C15 | 119.0° | 120.5° |
| C6 | C1 | H1 | 120.5° | 120.7° |
| C6 | C15 | S23 | 126.7° | 127.4° |
| C6 | C15 | C26 | 126.8° | 127.5° |
| S23 | C15 | C26 | 106.4° | 105.1° |
| C15 | S23 | C24 | 93.9° | 94.8° |
| C15 | C26 | N25 | 114.5° | 116.4° |
| C15 | C26 | C27 | 124.2° | 121.8° |
| S23 | C24 | O28 | 125.8° | 126.9° |
| S23 | C24 | N25 | 109.7° | 106.1° |
| O28 | C24 | N25 | 124.3° | 127.0° |
| C24 | N25 | C29 | 121.8° | 121.2° |
| C24 | N25 | C26 | 115.4° | 117.6° |
| C29 | N25 | C26 | 122.8° | 121.2° |
| N25 | C29 | H291 | 109.5° | 109.5° |
| N25 | C29 | H292 | 109.4° | 109.5° |
| N25 | C29 | H293 | 109.4° | 109.5° |
| N25 | C26 | C27 | 121.3° | 121.8° |
| C26 | C27 | H271 | 109.5° | 109.5° |
| C26 | C27 | H272 | 109.5° | 109.5° |
| C26 | C27 | H273 | 109.5° | 109.5° |
| H171 | C17 | H172 | 114.3° | 109.8° |
| H181 | C18 | H182 | 112.0° | 109.4° |
| H201 | C20 | H202 | 108.3° | 109.5° |
| H211 | C21 | H212 | 110.4° | 109.7° |
| H101 | C10 | H102 | 120.3° | 107.6° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.4° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H271 | C27 | H273 | 109.5° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | N16 | H171 | 120.0° | 119.7° |
| C18 | C17 | N16 | H172 | 117.3° | 119.7° |
| C17 | C18 | N19 | H181 | 120.0° | 120.0° |
| C17 | C18 | N19 | H182 | 118.6° | 120.0° |
| C17 | C18 | N19 | C20 | 49.1° | 63.1° |
| C18 | C17 | N16 | C21 | 26.5° | 51.2° |
| C18 | C17 | N16 | C12 | 163.2° | 128.9° |
| C18 | C17 | H171 | H172 | 117.5° | 120.5° |
| C17 | C18 | H181 | H182 | 118.7° | 120.0° |
| C17 | C18 | N19 | H19 | 70.8° | 172.7° |
| N16 | C17 | C18 | N19 | 0.4° | 53.8° |
| C17 | N16 | C21 | C20 | 1.8° | 51.2° |
| C17 | N16 | C21 | C12 | 170.2° | 180.0° |
| C17 | N16 | C12 | C13 | 179.9° | 173.6° |
| C17 | N16 | C12 | C11 | 0.9° | 6.7° |
| N16 | C17 | H171 | H172 | 117.5° | 120.5° |
| N16 | C17 | C18 | H181 | 119.6° | 66.2° |
| N16 | C17 | C18 | H182 | 119.0° | 173.8° |
| C17 | N16 | C21 | H211 | 121.8° | 170.9° |
| C17 | N16 | C21 | H212 | 117.8° | 68.5° |
| C18 | N19 | C20 | H19 | 120.0° | 124.2° |
| C18 | N19 | C20 | C21 | 75.9° | 63.1° |
| N19 | C18 | C17 | H171 | 119.6° | 65.9° |
| N19 | C18 | C17 | H172 | 117.7° | 173.6° |
| N19 | C18 | H181 | H182 | 118.7° | 120.1° |
| C18 | N19 | C20 | H201 | 164.1° | 56.9° |
| C18 | N19 | C20 | H202 | 44.7° | 176.9° |
| N19 | C20 | C21 | H201 | 120.0° | 119.9° |
| N19 | C20 | C21 | H202 | 120.6° | 120.0° |
| N19 | C20 | C21 | N16 | 48.3° | 53.8° |
| C20 | N19 | C18 | H181 | 169.1° | 56.9° |
| C20 | N19 | C18 | H182 | 69.5° | 176.9° |
| N19 | C20 | H201 | H202 | 120.6° | 120.1° |
| N19 | C20 | C21 | H211 | 71.7° | 173.5° |
| N19 | C20 | C21 | H212 | 167.9° | 65.9° |
| C20 | C21 | N16 | H211 | 120.0° | 119.8° |
| C20 | C21 | N16 | H212 | 119.5° | 119.7° |
| C20 | C21 | N16 | C12 | 172.0° | 128.9° |
| C21 | C20 | N19 | H19 | 44.1° | 172.7° |
| C21 | C20 | H201 | H202 | 120.6° | 120.1° |
| C20 | C21 | H211 | H212 | 119.5° | 120.5° |
| C21 | N16 | C12 | C13 | 9.6° | 6.4° |
| C21 | N16 | C12 | C11 | 169.6° | 173.3° |
| C21 | N16 | C17 | H171 | 93.5° | 68.5° |
| C21 | N16 | C17 | H172 | 143.8° | 170.9° |
| N16 | C21 | C20 | H201 | 168.3° | 66.1° |
| N16 | C21 | C20 | H202 | 72.3° | 173.8° |
| N16 | C21 | H211 | H212 | 119.5° | 120.5° |
| N16 | C12 | C13 | C11 | 179.2° | 179.7° |
| N16 | C12 | C13 | C14 | 177.6° | 180.0° |
| N16 | C12 | C11 | C10 | 178.9° | 180.0° |
| C12 | N16 | C17 | H171 | 76.8° | 111.4° |
| C12 | N16 | C17 | H172 | 45.9° | 9.1° |
| C12 | N16 | C21 | H211 | 68.0° | 9.1° |
| C12 | N16 | C21 | H212 | 52.5° | 111.4° |
| N16 | C12 | C13 | H13 | 2.4° | 0.0° |
| N16 | C12 | C11 | H11 | 1.1° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 1.0° | 0.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.3° |
| C13 | C12 | C11 | H11 | 179.7° | 179.7° |
| C12 | C13 | C14 | H14 | 179.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.6° | 0.3° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 1.8° | 0.1° |
| C11 | C12 | C13 | H13 | 178.4° | 179.7° |
| C12 | C11 | C10 | H101 | 121.7° | 122.1° |
| C12 | C11 | C10 | H102 | 111.7° | 122.0° |
| C13 | C14 | C9 | H14 | 180.0° | 180.0° |
| C13 | C14 | C9 | C10 | 1.0° | 0.2° |
| C13 | C14 | C9 | N7 | 178.4° | 180.0° |
| C14 | C9 | C10 | C11 | 2.4° | 0.2° |
| C14 | C9 | C10 | N7 | 177.6° | 179.8° |
| C14 | C9 | N7 | C4 | 17.6° | 5.1° |
| C9 | C14 | C13 | H13 | 179.0° | 180.0° |
| C14 | C9 | C10 | H101 | 122.4° | 121.9° |
| C14 | C9 | C10 | H102 | 111.1° | 122.3° |
| C11 | C10 | C9 | H101 | 120.0° | 122.0° |
| C11 | C10 | C9 | H102 | 113.4° | 122.1° |
| C11 | C10 | C9 | N7 | 179.9° | 180.0° |
| C11 | C10 | H101 | H102 | 114.7° | 116.1° |
| C10 | C9 | N7 | C4 | 159.8° | 174.8° |
| C9 | C10 | C11 | H11 | 178.3° | 180.0° |
| C10 | C9 | C14 | H14 | 179.0° | 179.8° |
| C9 | C10 | H101 | H102 | 114.6° | 116.0° |
| C9 | N7 | C4 | N5 | 4.0° | 85.1° |
| C9 | N7 | C4 | N3 | 171.6° | 94.6° |
| N7 | C9 | C14 | H14 | 1.6° | 0.0° |
| N7 | C9 | C10 | H101 | 60.1° | 58.0° |
| N7 | C9 | C10 | H102 | 66.5° | 57.9° |
| N7 | C4 | N5 | N3 | 175.5° | 179.7° |
| N7 | C4 | N5 | C6 | 179.2° | 180.0° |
| N7 | C4 | N3 | C2 | 179.4° | 180.0° |
| N5 | C4 | N3 | C2 | 3.5° | 0.2° |
| C4 | N5 | C6 | C1 | 4.7° | 0.0° |
| C4 | N5 | C6 | C15 | 178.5° | 179.9° |
| N3 | C4 | N5 | C6 | 5.3° | 0.3° |
| C4 | N3 | C2 | C1 | 1.2° | 0.1° |
| C4 | N3 | C2 | H2 | 178.8° | 180.0° |
| N5 | C6 | C1 | C2 | 2.3° | 0.3° |
| N5 | C6 | C1 | C15 | 174.0° | 180.0° |
| N5 | C6 | C15 | S23 | 176.6° | 180.0° |
| N5 | C6 | C15 | C26 | 1.0° | 0.2° |
| N5 | C6 | C1 | H1 | 177.7° | 179.9° |
| N3 | C2 | C1 | H2 | 180.0° | 180.0° |
| N3 | C2 | C1 | C6 | 0.6° | 0.3° |
| N3 | C2 | C1 | H1 | 179.5° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C15 | 176.3° | 179.8° |
| C1 | C6 | C15 | S23 | 2.8° | 0.1° |
| C1 | C6 | C15 | C26 | 172.8° | 179.7° |
| C6 | C1 | C2 | H2 | 179.4° | 179.7° |
| C6 | C15 | S23 | C26 | 176.4° | 179.8° |
| C6 | C15 | S23 | C24 | 175.2° | 180.0° |
| C6 | C15 | C26 | N25 | 175.8° | 179.8° |
| C6 | C15 | C26 | C27 | 5.0° | 0.1° |
| C15 | C6 | C1 | H1 | 3.7° | 0.1° |
| C15 | S23 | C24 | O28 | 177.5° | 179.9° |
| C15 | S23 | C24 | N25 | 1.5° | 0.0° |
| S23 | C15 | C26 | N25 | 0.6° | 0.3° |
| S23 | C15 | C26 | C27 | 178.6° | 179.7° |
| C26 | C15 | S23 | C24 | 1.2° | 0.2° |
| C15 | C26 | N25 | C24 | 0.6° | 0.4° |
| C15 | C26 | N25 | C29 | 179.5° | 179.9° |
| C15 | C26 | N25 | C27 | 179.2° | 179.9° |
| C15 | C26 | C27 | H271 | 141.5° | 90.1° |
| C15 | C26 | C27 | H272 | 98.5° | 149.9° |
| C15 | C26 | C27 | H273 | 21.5° | 29.9° |
| S23 | C24 | O28 | N25 | 175.4° | 180.0° |
| S23 | C24 | N25 | C29 | 178.6° | 180.0° |
| S23 | C24 | N25 | C26 | 1.5° | 0.2° |
| O28 | C24 | N25 | C29 | 2.5° | 0.0° |
| O28 | C24 | N25 | C26 | 177.5° | 179.7° |
| C24 | N25 | C29 | C26 | 179.9° | 179.7° |
| C24 | N25 | C26 | C27 | 179.8° | 179.7° |
| C24 | N25 | C29 | H291 | 54.9° | 0.0° |
| C24 | N25 | C29 | H292 | 65.1° | 120.0° |
| C24 | N25 | C29 | H293 | 174.9° | 120.1° |
| C29 | N25 | C26 | C27 | 0.3° | 0.1° |
| N25 | C29 | H291 | H292 | 120.0° | 120.0° |
| N25 | C29 | H291 | H293 | 120.0° | 120.0° |
| N25 | C29 | H292 | H293 | 120.0° | 120.0° |
| C26 | N25 | C29 | H291 | 125.0° | 179.7° |
| C26 | N25 | C29 | H292 | 115.0° | 59.7° |
| C26 | N25 | C29 | H293 | 5.0° | 60.2° |
| N25 | C26 | C27 | H271 | 39.3° | 89.8° |
| N25 | C26 | C27 | H272 | 80.7° | 30.2° |
| N25 | C26 | C27 | H273 | 159.3° | 150.2° |
| C26 | C27 | H271 | H272 | 120.0° | 120.0° |
| C26 | C27 | H271 | H273 | 120.0° | 120.0° |
| C26 | C27 | H272 | H273 | 120.0° | 120.0° |
| H171 | C17 | C18 | H181 | 120.4° | 174.1° |
| H171 | C17 | C18 | H182 | 1.0° | 54.1° |
| H172 | C17 | C18 | H181 | 2.3° | 53.5° |
| H172 | C17 | C18 | H182 | 123.7° | 66.5° |
| H181 | C18 | N19 | H19 | 49.1° | 67.3° |
| H182 | C18 | N19 | H19 | 170.5° | 52.7° |
| H19 | N19 | C20 | H201 | 75.9° | 67.3° |
| H19 | N19 | C20 | H202 | 164.7° | 52.7° |
| H201 | C20 | C21 | H211 | 48.3° | 53.6° |
| H201 | C20 | C21 | H212 | 72.1° | 174.1° |
| H202 | C20 | C21 | H211 | 167.7° | 66.5° |
| H202 | C20 | C21 | H212 | 47.3° | 54.1° |
| H13 | C13 | C14 | H14 | 1.0° | 0.0° |
| H11 | C11 | C10 | H101 | 58.3° | 58.0° |
| H11 | C11 | C10 | H102 | 68.3° | 57.9° |
| H2 | C2 | C1 | H1 | 0.5° | 0.0° |
| H291 | C29 | H292 | H293 | 120.0° | 120.0° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
