A1L30
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.37Å | |
| N1 | C15 | sing | 1.41Å | 1.41Å | |
| N1 | C24 | sing | 1.46Å | 1.47Å | |
| C2 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
| C2 | S6 | sing | 1.76Å | 1.73Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C12 | sing | 1.47Å | 1.41Å | |
| C5 | S6 | sing | 1.76Å | 1.74Å | Aromatic |
| C5 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | N11 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.42Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C28 | sing | 1.47Å | 1.47Å | |
| C10 | N11 | sing | 1.35Å | 1.35Å | Aromatic |
| C12 | N13 | sing | 1.35Å | 1.32Å | |
| C12 | O14 | doub | 1.22Å | 1.23Å | |
| C15 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C15 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | N17 | sing | 1.36Å | 1.35Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.36Å | Aromatic |
| N17 | C20 | sing | 1.47Å | 1.45Å | |
| N18 | C19 | doub | 1.31Å | 1.32Å | Aromatic |
| C20 | C21 | sing | 1.47Å | 1.46Å | |
| C21 | C22 | trip | 1.17Å | 1.25Å | |
| C22 | C23 | sing | 1.47Å | 1.46Å | |
| C24 | C25 | sing | 1.53Å | 1.50Å | |
| C25 | C26 | sing | 1.53Å | 1.49Å | |
| C25 | C27 | sing | 1.53Å | 1.49Å | |
| C26 | C27 | sing | 1.53Å | 1.49Å | |
| C28 | O29 | doub | 1.22Å | 1.24Å | |
| C28 | N30 | sing | 1.35Å | 1.35Å | |
| N30 | C31 | sing | 1.47Å | 1.46Å | |
| N30 | C32 | sing | 1.46Å | 1.46Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N11 | H34 | sing | 0.97Å | 1.00Å | |
| N13 | H36 | sing | 0.97Å | 1.00Å | |
| N13 | H35 | sing | 0.97Å | 1.00Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C15 | 120.8° | 120.0° |
| C2 | N1 | C24 | 120.5° | 120.0° |
| N1 | C2 | N3 | 122.5° | 124.9° |
| N1 | C2 | S6 | 122.3° | 125.0° |
| C15 | N1 | C24 | 118.7° | 120.0° |
| N1 | C15 | C16 | 127.0° | 126.1° |
| N1 | C15 | C19 | 127.6° | 126.1° |
| N1 | C24 | C25 | 111.4° | 109.5° |
| N1 | C24 | H24 | 109.0° | 109.5° |
| N1 | C24 | H241 | 109.0° | 109.5° |
| N3 | C2 | S6 | 115.2° | 110.1° |
| C2 | N3 | C4 | 113.0° | 117.1° |
| C2 | S6 | C5 | 88.2° | 90.3° |
| N3 | C4 | C5 | 111.1° | 114.4° |
| N3 | C4 | C12 | 117.1° | 122.8° |
| C5 | C4 | C12 | 131.8° | 122.8° |
| C4 | C5 | S6 | 112.4° | 108.0° |
| C4 | C5 | C7 | 133.1° | 126.0° |
| C4 | C12 | N13 | 115.8° | 120.0° |
| C4 | C12 | O14 | 122.7° | 120.0° |
| S6 | C5 | C7 | 114.5° | 126.0° |
| C5 | C7 | C8 | 129.1° | 125.9° |
| C5 | C7 | N11 | 124.4° | 125.8° |
| C8 | C7 | N11 | 106.5° | 108.3° |
| C7 | C8 | C9 | 108.4° | 107.1° |
| C7 | C8 | H8 | 125.8° | 126.4° |
| C7 | N11 | C10 | 110.1° | 109.2° |
| C7 | N11 | H34 | 124.9° | 125.4° |
| C8 | C9 | C10 | 106.2° | 107.0° |
| C8 | C9 | C28 | 123.8° | 126.5° |
| C9 | C8 | H8 | 125.8° | 126.5° |
| C10 | C9 | C28 | 130.0° | 126.5° |
| C9 | C10 | N11 | 108.8° | 108.4° |
| C9 | C10 | H10 | 125.6° | 125.8° |
| C9 | C28 | O29 | 116.9° | 120.0° |
| C9 | C28 | N30 | 124.6° | 120.0° |
| N11 | C10 | H10 | 125.6° | 125.8° |
| C10 | N11 | H34 | 124.9° | 125.4° |
| N13 | C12 | O14 | 121.5° | 119.9° |
| C12 | N13 | H36 | 120.0° | 119.9° |
| C12 | N13 | H35 | 120.0° | 120.0° |
| C16 | C15 | C19 | 105.4° | 107.8° |
| C15 | C16 | N17 | 106.9° | 107.6° |
| C15 | C16 | H16 | 126.6° | 126.2° |
| C15 | C19 | N18 | 110.8° | 108.3° |
| C15 | C19 | H19 | 124.6° | 125.8° |
| C16 | N17 | N18 | 111.3° | 107.9° |
| C16 | N17 | C20 | 127.8° | 126.1° |
| N17 | C16 | H16 | 126.6° | 126.2° |
| N18 | N17 | C20 | 120.9° | 126.0° |
| N17 | N18 | C19 | 105.7° | 108.4° |
| N17 | C20 | C21 | 114.4° | 109.5° |
| N17 | C20 | H201 | 108.2° | 109.5° |
| N17 | C20 | H20 | 108.2° | 109.5° |
| N18 | C19 | H19 | 124.6° | 125.8° |
| C20 | C21 | C22 | 172.3° | 180.0° |
| C21 | C20 | H201 | 108.3° | 109.5° |
| C21 | C20 | H20 | 108.2° | 109.4° |
| C21 | C22 | C23 | 173.7° | 180.0° |
| C22 | C23 | H232 | 109.5° | 109.4° |
| C22 | C23 | H23 | 109.4° | 109.5° |
| C22 | C23 | H231 | 109.4° | 109.5° |
| C24 | C25 | C26 | 119.8° | 117.5° |
| C24 | C25 | C27 | 119.4° | 117.5° |
| C25 | C24 | H24 | 109.0° | 109.4° |
| C25 | C24 | H241 | 109.0° | 109.5° |
| C24 | C25 | H25 | 115.3° | 115.5° |
| C26 | C25 | C27 | 60.2° | 60.0° |
| C25 | C26 | C27 | 60.0° | 60.0° |
| C26 | C25 | H25 | 115.6° | 117.6° |
| C25 | C26 | H261 | 120.0° | 117.5° |
| C25 | C26 | H26 | 120.0° | 117.5° |
| C25 | C27 | C26 | 59.9° | 60.0° |
| C27 | C25 | H25 | 115.5° | 117.5° |
| C25 | C27 | H27 | 120.0° | 117.5° |
| C25 | C27 | H271 | 120.0° | 117.5° |
| C27 | C26 | H261 | 120.0° | 117.5° |
| C27 | C26 | H26 | 120.0° | 117.6° |
| C26 | C27 | H27 | 120.0° | 117.5° |
| C26 | C27 | H271 | 120.0° | 117.6° |
| O29 | C28 | N30 | 118.5° | 120.0° |
| C28 | N30 | C31 | 121.9° | 120.0° |
| C28 | N30 | C32 | 123.9° | 120.0° |
| C31 | N30 | C32 | 114.2° | 120.0° |
| N30 | C31 | H311 | 109.5° | 109.5° |
| N30 | C31 | H31 | 109.4° | 109.4° |
| N30 | C31 | H312 | 109.5° | 109.5° |
| N30 | C32 | H321 | 109.5° | 109.5° |
| N30 | C32 | H322 | 109.5° | 109.5° |
| N30 | C32 | H32 | 109.5° | 109.5° |
| H36 | N13 | H35 | 120.0° | 120.0° |
| H201 | C20 | H20 | 109.5° | 109.5° |
| H232 | C23 | H23 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.4° | 109.5° |
| H23 | C23 | H231 | 109.5° | 109.4° |
| H24 | C24 | H241 | 109.5° | 109.4° |
| H261 | C26 | H26 | 109.5° | 115.5° |
| H27 | C27 | H271 | 109.5° | 115.5° |
| H311 | C31 | H31 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H31 | C31 | H312 | 109.4° | 109.5° |
| H321 | C32 | H322 | 109.5° | 109.4° |
| H321 | C32 | H32 | 109.5° | 109.5° |
| H322 | C32 | H32 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C15 | C24 | 178.0° | 179.9° |
| N1 | C2 | N3 | S6 | 179.5° | 179.7° |
| N1 | C2 | N3 | C4 | 177.3° | 179.7° |
| N1 | C2 | S6 | C5 | 176.5° | 179.7° |
| C2 | N1 | C15 | C16 | 25.0° | 174.4° |
| C2 | N1 | C15 | C19 | 157.2° | 5.3° |
| C2 | N1 | C24 | C25 | 69.8° | 90.0° |
| C2 | N1 | C24 | H24 | 169.9° | 150.0° |
| C2 | N1 | C24 | H241 | 50.4° | 30.1° |
| C15 | N1 | C2 | N3 | 21.2° | 174.2° |
| C15 | N1 | C2 | S6 | 158.2° | 6.1° |
| N1 | C15 | C16 | C19 | 178.3° | 179.7° |
| N1 | C15 | C16 | N17 | 179.2° | 179.7° |
| N1 | C15 | C19 | N18 | 178.4° | 179.7° |
| C15 | N1 | C24 | C25 | 112.2° | 89.9° |
| N1 | C15 | C16 | H16 | 0.8° | 0.2° |
| N1 | C15 | C19 | H19 | 1.6° | 0.3° |
| C15 | N1 | C24 | H24 | 8.1° | 30.0° |
| C15 | N1 | C24 | H241 | 127.6° | 150.0° |
| C24 | N1 | C2 | N3 | 160.8° | 5.8° |
| C24 | N1 | C2 | S6 | 19.7° | 173.9° |
| C24 | N1 | C15 | C16 | 153.0° | 5.6° |
| C24 | N1 | C15 | C19 | 24.8° | 174.7° |
| N1 | C24 | C25 | H24 | 120.3° | 120.0° |
| N1 | C24 | C25 | H241 | 120.3° | 120.1° |
| N1 | C24 | C25 | C26 | 80.7° | 175.0° |
| N1 | C24 | C25 | C27 | 151.1° | 116.4° |
| N1 | C24 | H24 | H241 | 119.1° | 120.0° |
| N1 | C24 | C25 | H25 | 64.4° | 29.3° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | C12 | 179.7° | 180.0° |
| N3 | C2 | S6 | C5 | 3.0° | 0.0° |
| S6 | C2 | N3 | C4 | 2.2° | 0.1° |
| C2 | S6 | C5 | C4 | 2.9° | 0.0° |
| C2 | S6 | C5 | C7 | 176.2° | 180.0° |
| N3 | C4 | C5 | C12 | 179.5° | 179.9° |
| N3 | C4 | C5 | S6 | 2.3° | 0.0° |
| N3 | C4 | C5 | C7 | 176.6° | 180.0° |
| N3 | C4 | C12 | N13 | 5.9° | 4.9° |
| N3 | C4 | C12 | O14 | 173.9° | 175.0° |
| C4 | C5 | S6 | C7 | 179.1° | 180.0° |
| C4 | C5 | C7 | C8 | 172.3° | 136.0° |
| C4 | C5 | C7 | N11 | 6.5° | 43.6° |
| C5 | C4 | C12 | N13 | 174.6° | 175.2° |
| C5 | C4 | C12 | O14 | 5.6° | 4.9° |
| C12 | C4 | C5 | S6 | 178.1° | 179.9° |
| C12 | C4 | C5 | C7 | 3.0° | 0.0° |
| C4 | C12 | N13 | O14 | 179.8° | 179.9° |
| C4 | C12 | N13 | H36 | 179.8° | 0.0° |
| C4 | C12 | N13 | H35 | 0.2° | 179.9° |
| S6 | C5 | C7 | C8 | 6.6° | 43.9° |
| S6 | C5 | C7 | N11 | 174.6° | 136.4° |
| C5 | C7 | C8 | N11 | 178.9° | 179.7° |
| C5 | C7 | C8 | C9 | 179.1° | 180.0° |
| C5 | C7 | N11 | C10 | 179.4° | 179.9° |
| C5 | C7 | C8 | H8 | 0.9° | 0.1° |
| C5 | C7 | N11 | H34 | 0.6° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | C28 | 179.9° | 180.0° |
| C8 | C7 | N11 | C10 | 0.4° | 0.4° |
| C8 | C7 | N11 | H34 | 179.6° | 179.6° |
| N11 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | N11 | C10 | C9 | 0.5° | 0.4° |
| C7 | N11 | C10 | H34 | 180.0° | 180.0° |
| N11 | C7 | C8 | H8 | 179.9° | 179.8° |
| C7 | N11 | C10 | H10 | 179.5° | 179.8° |
| C8 | C9 | C10 | C28 | 179.9° | 180.0° |
| C8 | C9 | C10 | N11 | 0.4° | 0.2° |
| C8 | C9 | C28 | O29 | 34.6° | 135.8° |
| C8 | C9 | C28 | N30 | 144.0° | 44.2° |
| C8 | C9 | C10 | H10 | 179.6° | 180.0° |
| C9 | C10 | N11 | H10 | 180.0° | 179.8° |
| C10 | C9 | C28 | O29 | 145.4° | 44.2° |
| C10 | C9 | C28 | N30 | 36.0° | 135.8° |
| C10 | C9 | C8 | H8 | 179.8° | 179.9° |
| C9 | C10 | N11 | H34 | 179.5° | 179.6° |
| C28 | C9 | C10 | N11 | 179.7° | 179.8° |
| C9 | C28 | O29 | N30 | 178.7° | 179.9° |
| C9 | C28 | N30 | C31 | 174.9° | 175.3° |
| C9 | C28 | N30 | C32 | 5.9° | 4.7° |
| C28 | C9 | C8 | H8 | 0.1° | 0.1° |
| C28 | C9 | C10 | H10 | 0.3° | 0.0° |
| C12 | N13 | H36 | H35 | 179.9° | 179.9° |
| O14 | C12 | N13 | H36 | 0.0° | 180.0° |
| O14 | C12 | N13 | H35 | 180.0° | 0.1° |
| C15 | C16 | N17 | H16 | 180.0° | 180.0° |
| C15 | C16 | N17 | N18 | 1.5° | 0.0° |
| C15 | C16 | N17 | C20 | 177.9° | 180.0° |
| C16 | C15 | C19 | N18 | 0.2° | 0.0° |
| C16 | C15 | C19 | H19 | 179.8° | 180.0° |
| C19 | C15 | C16 | N17 | 1.0° | 0.0° |
| C15 | C19 | N18 | N17 | 0.7° | 0.0° |
| C15 | C19 | N18 | H19 | 180.0° | 180.0° |
| C19 | C15 | C16 | H16 | 179.1° | 179.9° |
| C16 | N17 | N18 | C20 | 176.7° | 179.9° |
| C16 | N17 | N18 | C19 | 1.3° | 0.0° |
| C16 | N17 | C20 | C21 | 141.4° | 125.0° |
| C16 | N17 | C20 | H201 | 20.6° | 115.0° |
| C16 | N17 | C20 | H20 | 97.9° | 5.0° |
| N18 | N17 | C20 | C21 | 42.5° | 55.0° |
| N18 | N17 | C16 | H16 | 178.6° | 180.0° |
| N17 | N18 | C19 | H19 | 179.3° | 180.0° |
| N18 | N17 | C20 | H201 | 163.2° | 65.1° |
| N18 | N17 | C20 | H20 | 78.2° | 174.9° |
| C20 | N17 | N18 | C19 | 178.1° | 179.9° |
| N17 | C20 | C21 | H201 | 120.7° | 120.0° |
| N17 | C20 | C21 | H20 | 120.7° | 120.0° |
| N17 | C20 | C21 | C22 | 139.7° | 84.7° |
| C20 | N17 | C16 | H16 | 2.1° | 0.0° |
| N17 | C20 | H201 | H20 | 117.8° | 120.0° |
| C20 | C21 | C22 | C23 | 63.5° | 180.0° |
| C21 | C20 | H201 | H20 | 117.7° | 120.0° |
| C22 | C21 | C20 | H201 | 18.9° | 35.3° |
| C22 | C21 | C20 | H20 | 99.6° | 155.4° |
| C21 | C22 | C23 | H232 | 180.0° | 84.6° |
| C21 | C22 | C23 | H23 | 60.0° | 35.3° |
| C21 | C22 | C23 | H231 | 60.0° | 155.3° |
| C22 | C23 | H232 | H23 | 120.0° | 120.0° |
| C22 | C23 | H232 | H231 | 120.0° | 120.0° |
| C22 | C23 | H23 | H231 | 120.0° | 120.0° |
| C24 | C25 | C26 | C27 | 108.9° | 107.5° |
| C24 | C25 | C26 | H25 | 145.0° | 145.1° |
| C24 | C25 | C27 | H25 | 144.4° | 144.9° |
| C25 | C24 | H24 | H241 | 119.1° | 120.0° |
| C24 | C25 | C26 | H261 | 141.6° | 145.0° |
| C24 | C25 | C26 | H26 | 0.5° | 0.1° |
| C24 | C25 | C27 | H27 | 0.1° | 0.0° |
| C24 | C25 | C27 | H271 | 141.1° | 145.0° |
| C26 | C25 | C27 | H25 | 106.1° | 107.6° |
| C25 | C26 | C27 | H261 | 109.5° | 107.5° |
| C25 | C26 | C27 | H26 | 109.5° | 107.5° |
| C26 | C25 | C24 | H24 | 39.6° | 55.0° |
| C26 | C25 | C24 | H241 | 159.0° | 64.9° |
| C25 | C26 | H261 | H26 | 144.8° | 145.6° |
| C26 | C25 | C27 | H27 | 109.5° | 107.5° |
| C26 | C25 | C27 | H271 | 109.4° | 107.5° |
| C27 | C25 | C24 | H24 | 30.8° | 123.6° |
| C27 | C25 | C24 | H241 | 88.6° | 3.7° |
| C25 | C27 | H27 | H271 | 144.8° | 145.7° |
| C27 | C26 | H261 | H26 | 144.8° | 145.7° |
| C26 | C27 | H27 | H271 | 144.8° | 145.7° |
| O29 | C28 | N30 | C31 | 6.5° | 4.7° |
| O29 | C28 | N30 | C32 | 172.7° | 175.3° |
| C28 | N30 | C31 | C32 | 179.2° | 180.0° |
| C28 | N30 | C31 | H311 | 180.0° | 90.0° |
| C28 | N30 | C31 | H31 | 60.0° | 149.9° |
| C28 | N30 | C31 | H312 | 60.0° | 30.0° |
| C28 | N30 | C32 | H321 | 180.0° | 0.7° |
| C28 | N30 | C32 | H322 | 60.0° | 119.2° |
| C28 | N30 | C32 | H32 | 60.0° | 120.8° |
| N30 | C31 | H311 | H31 | 120.0° | 120.0° |
| N30 | C31 | H311 | H312 | 120.0° | 120.0° |
| N30 | C31 | H31 | H312 | 120.0° | 119.9° |
| C31 | N30 | C32 | H321 | 0.8° | 179.3° |
| C31 | N30 | C32 | H322 | 119.3° | 60.8° |
| C31 | N30 | C32 | H32 | 120.8° | 59.3° |
| C32 | N30 | C31 | H311 | 0.8° | 90.0° |
| C32 | N30 | C31 | H31 | 120.8° | 30.0° |
| C32 | N30 | C31 | H312 | 119.3° | 150.0° |
| N30 | C32 | H321 | H322 | 120.0° | 120.0° |
| N30 | C32 | H321 | H32 | 120.0° | 120.0° |
| N30 | C32 | H322 | H32 | 120.0° | 120.0° |
| H10 | C10 | N11 | H34 | 0.5° | 0.2° |
| H232 | C23 | H23 | H231 | 120.0° | 120.0° |
| H24 | C24 | C25 | H25 | 175.3° | 90.8° |
| H241 | C24 | C25 | H25 | 55.9° | 149.3° |
| H25 | C25 | C26 | H261 | 3.4° | 0.0° |
| H25 | C25 | C26 | H26 | 144.5° | 145.0° |
| H25 | C25 | C27 | H27 | 144.4° | 145.0° |
| H25 | C25 | C27 | H271 | 3.3° | 0.0° |
| H261 | C26 | C27 | H27 | 141.1° | 145.0° |
| H261 | C26 | C27 | H271 | 0.0° | 0.0° |
| H26 | C26 | C27 | H27 | 0.0° | 0.0° |
| H26 | C26 | C27 | H271 | 141.1° | 145.0° |
| H311 | C31 | H31 | H312 | 120.0° | 120.1° |
| H321 | C32 | H322 | H32 | 120.0° | 120.0° |
