A1BGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | N2 | sing | 1.47Å | 1.44Å | |
| N2 | C8 | sing | 1.35Å | 1.34Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C15 | sing | 1.51Å | 1.53Å | |
| C15 | O2 | doub | 1.21Å | 1.24Å | |
| C15 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C16 | sing | 1.47Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C5 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C20 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.08Å | 1.08Å | |
| C22 | H27 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 111.3° | 109.5° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | H3 | 109.0° | 109.5° |
| N1 | C1 | H4 | 109.0° | 109.5° |
| C1 | C2 | C3 | 121.4° | 120.0° |
| C1 | C2 | C22 | 120.2° | 120.0° |
| C2 | C1 | H3 | 109.0° | 109.5° |
| C2 | C1 | H4 | 109.0° | 109.5° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C3 | C2 | C22 | 118.3° | 120.0° |
| C2 | C3 | H5 | 119.7° | 120.0° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C3 | C4 | H6 | 119.5° | 120.0° |
| C4 | C3 | H5 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | C21 | 117.8° | 120.0° |
| C5 | C4 | H6 | 119.5° | 120.0° |
| C5 | C6 | C7 | 110.7° | 109.5° |
| C6 | C5 | C21 | 120.7° | 120.0° |
| C5 | C6 | H8 | 109.2° | 109.4° |
| C5 | C6 | H7 | 109.1° | 109.4° |
| C6 | C7 | N2 | 112.6° | 109.5° |
| C6 | C7 | C15 | 110.6° | 109.4° |
| C7 | C6 | H8 | 109.1° | 109.5° |
| C7 | C6 | H7 | 109.2° | 109.5° |
| C6 | C7 | H9 | 107.2° | 109.4° |
| C7 | N2 | C8 | 121.1° | 120.0° |
| N2 | C7 | C15 | 110.7° | 109.5° |
| N2 | C7 | H9 | 108.3° | 109.5° |
| C7 | N2 | H10 | 119.5° | 120.0° |
| N2 | C8 | O1 | 122.2° | 120.0° |
| N2 | C8 | C9 | 117.3° | 120.0° |
| C8 | N2 | H10 | 119.5° | 120.0° |
| O1 | C8 | C9 | 120.5° | 120.0° |
| C8 | C9 | C10 | 119.7° | 120.1° |
| C8 | C9 | C14 | 121.5° | 120.2° |
| C9 | C10 | C11 | 120.2° | 119.9° |
| C10 | C9 | C14 | 118.7° | 119.7° |
| C9 | C10 | H11 | 119.9° | 120.1° |
| C10 | C11 | C12 | 120.4° | 120.2° |
| C11 | C10 | H11 | 119.9° | 120.1° |
| C10 | C11 | H12 | 119.8° | 119.9° |
| C11 | C12 | C13 | 119.8° | 120.3° |
| C12 | C11 | H12 | 119.8° | 119.9° |
| C11 | C12 | H13 | 120.1° | 119.9° |
| C12 | C13 | C14 | 120.1° | 120.1° |
| C12 | C13 | H14 | 120.0° | 120.0° |
| C13 | C12 | H13 | 120.1° | 119.8° |
| C13 | C14 | C9 | 120.7° | 119.9° |
| C14 | C13 | H14 | 120.0° | 119.9° |
| C13 | C14 | H15 | 119.7° | 120.1° |
| C7 | C15 | O2 | 119.9° | 120.0° |
| C7 | C15 | N3 | 118.6° | 120.0° |
| C15 | C7 | H9 | 107.3° | 109.5° |
| O2 | C15 | N3 | 121.5° | 120.0° |
| C15 | N3 | C16 | 125.8° | 120.7° |
| C15 | N3 | C20 | 119.8° | 120.6° |
| N3 | C16 | C17 | 112.6° | 108.8° |
| C16 | N3 | C20 | 114.4° | 118.7° |
| N3 | C16 | H16 | 108.7° | 109.6° |
| N3 | C16 | H17 | 108.7° | 109.6° |
| C16 | C17 | C18 | 111.6° | 109.3° |
| C16 | C17 | H18 | 109.0° | 109.5° |
| C16 | C17 | H19 | 109.0° | 109.6° |
| C17 | C16 | H16 | 108.7° | 109.6° |
| C17 | C16 | H17 | 108.7° | 109.6° |
| C17 | C18 | C19 | 111.8° | 109.5° |
| C18 | C17 | H18 | 108.9° | 109.4° |
| C18 | C17 | H19 | 108.9° | 109.5° |
| C17 | C18 | H20 | 108.9° | 109.4° |
| C17 | C18 | H21 | 108.9° | 109.4° |
| C18 | C19 | C20 | 112.5° | 109.3° |
| C19 | C18 | H20 | 108.9° | 109.5° |
| C19 | C18 | H21 | 108.9° | 109.5° |
| C18 | C19 | H22 | 108.7° | 109.5° |
| C18 | C19 | H23 | 108.7° | 109.5° |
| C19 | C20 | N3 | 111.4° | 108.8° |
| C19 | C20 | H24 | 109.0° | 109.6° |
| C19 | C20 | H25 | 109.0° | 109.7° |
| C20 | C19 | H22 | 108.7° | 109.5° |
| C20 | C19 | H23 | 108.7° | 109.5° |
| C5 | C21 | C22 | 121.2° | 120.0° |
| C5 | C21 | H26 | 119.4° | 120.0° |
| C21 | C22 | C2 | 120.8° | 120.0° |
| C22 | C21 | H26 | 119.4° | 119.9° |
| C21 | C22 | H27 | 119.6° | 120.0° |
| C2 | C22 | H27 | 119.6° | 120.0° |
| C9 | C14 | H15 | 119.7° | 120.1° |
| N3 | C20 | H24 | 109.0° | 109.6° |
| N3 | C20 | H25 | 109.0° | 109.6° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H8 | C6 | H7 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.4° | 109.5° |
| H24 | C20 | H25 | 109.5° | 109.6° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H16 | C16 | H17 | 109.5° | 109.7° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H3 | 120.3° | 120.0° |
| N1 | C1 | C2 | H4 | 120.3° | 120.0° |
| N1 | C1 | C2 | C3 | 96.4° | 90.0° |
| N1 | C1 | C2 | C22 | 81.1° | 90.5° |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | H3 | H4 | 119.1° | 120.0° |
| C1 | C2 | C3 | C22 | 177.5° | 179.5° |
| C1 | C2 | C3 | C4 | 178.6° | 180.0° |
| C1 | C2 | C22 | C21 | 176.0° | 179.8° |
| C2 | C1 | N1 | H1 | 180.0° | 180.0° |
| C2 | C1 | N1 | H2 | 60.0° | 56.0° |
| C1 | C2 | C22 | H27 | 4.0° | 0.3° |
| C2 | C1 | H3 | H4 | 119.1° | 120.0° |
| C1 | C2 | C3 | H5 | 1.4° | 0.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 4.6° | 0.5° |
| C3 | C2 | C22 | C21 | 1.6° | 0.3° |
| C2 | C3 | C4 | H6 | 175.4° | 179.7° |
| C3 | C2 | C22 | H27 | 178.4° | 179.8° |
| C3 | C2 | C1 | H3 | 23.9° | 30.1° |
| C3 | C2 | C1 | H4 | 143.3° | 150.0° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 176.3° | 179.7° |
| C3 | C4 | C5 | C21 | 5.3° | 0.2° |
| C4 | C3 | C2 | C22 | 1.1° | 0.5° |
| C4 | C5 | C6 | C21 | 170.8° | 179.9° |
| C4 | C5 | C6 | C7 | 97.2° | 90.0° |
| C4 | C5 | C21 | C22 | 2.6° | 0.1° |
| C4 | C5 | C6 | H8 | 142.7° | 150.0° |
| C4 | C5 | C6 | H7 | 23.0° | 30.0° |
| C4 | C5 | C21 | H26 | 177.3° | 180.0° |
| C5 | C4 | C3 | H5 | 175.4° | 179.5° |
| C5 | C6 | C7 | H8 | 120.2° | 120.0° |
| C5 | C6 | C7 | H7 | 120.2° | 120.0° |
| C5 | C6 | C7 | N2 | 160.9° | 65.7° |
| C5 | C6 | C7 | C15 | 74.7° | 174.3° |
| C6 | C5 | C21 | C22 | 173.7° | 180.0° |
| C6 | C5 | C4 | H6 | 3.7° | 0.1° |
| C5 | C6 | H8 | H7 | 119.4° | 119.9° |
| C5 | C6 | C7 | H9 | 41.9° | 54.3° |
| C6 | C5 | C21 | H26 | 6.3° | 0.1° |
| C6 | C7 | N2 | C15 | 124.3° | 120.0° |
| C6 | C7 | N2 | H9 | 118.3° | 120.0° |
| C6 | C7 | N2 | C8 | 162.8° | 155.0° |
| C6 | C7 | C15 | H9 | 116.5° | 120.0° |
| C6 | C7 | C15 | O2 | 70.5° | 103.5° |
| C6 | C7 | C15 | N3 | 108.8° | 76.6° |
| C7 | C6 | C5 | C21 | 73.6° | 90.0° |
| C7 | C6 | H8 | H7 | 119.4° | 120.1° |
| C6 | C7 | N2 | H10 | 17.2° | 25.0° |
| C7 | N2 | C8 | H10 | 180.0° | 180.0° |
| C7 | N2 | C8 | O1 | 11.6° | 0.1° |
| C7 | N2 | C8 | C9 | 168.7° | 180.0° |
| N2 | C7 | C15 | H9 | 118.0° | 120.1° |
| N2 | C7 | C15 | O2 | 55.0° | 16.5° |
| N2 | C7 | C15 | N3 | 125.7° | 163.5° |
| N2 | C7 | C6 | H8 | 78.9° | 174.3° |
| N2 | C7 | C6 | H7 | 40.7° | 54.3° |
| N2 | C8 | O1 | C9 | 179.8° | 179.9° |
| N2 | C8 | C9 | C10 | 165.4° | 180.0° |
| C8 | N2 | C7 | C15 | 72.9° | 85.0° |
| N2 | C8 | C9 | C14 | 17.1° | 0.1° |
| C8 | N2 | C7 | H9 | 44.5° | 35.0° |
| O1 | C8 | C9 | C10 | 14.9° | 0.1° |
| O1 | C8 | C9 | C14 | 162.7° | 180.0° |
| O1 | C8 | N2 | H10 | 168.4° | 179.9° |
| C8 | C9 | C10 | C14 | 177.6° | 179.9° |
| C8 | C9 | C10 | C11 | 179.8° | 180.0° |
| C8 | C9 | C14 | C13 | 178.5° | 179.4° |
| C8 | C9 | C10 | H11 | 0.2° | 0.4° |
| C9 | C8 | N2 | H10 | 11.3° | 0.0° |
| C8 | C9 | C14 | H15 | 1.5° | 0.2° |
| C9 | C10 | C11 | H11 | 180.0° | 179.6° |
| C9 | C10 | C11 | C12 | 2.1° | 0.3° |
| C10 | C9 | C14 | C13 | 1.0° | 0.4° |
| C9 | C10 | C11 | H12 | 177.9° | 179.7° |
| C10 | C9 | C14 | H15 | 179.0° | 179.7° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | C10 | C9 | C14 | 2.2° | 0.1° |
| C10 | C11 | C12 | H13 | 179.3° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.6° | 0.5° |
| C12 | C11 | C10 | H11 | 178.0° | 179.9° |
| C11 | C12 | C13 | H14 | 179.4° | 179.7° |
| C12 | C13 | C14 | H14 | 180.0° | 179.2° |
| C12 | C13 | C14 | C9 | 0.4° | 0.7° |
| C13 | C12 | C11 | H12 | 179.4° | 179.9° |
| C12 | C13 | C14 | H15 | 179.6° | 180.0° |
| C13 | C14 | C9 | H15 | 180.0° | 179.2° |
| C14 | C13 | C12 | H13 | 179.4° | 179.5° |
| C7 | C15 | O2 | N3 | 179.3° | 179.9° |
| C7 | C15 | N3 | C16 | 7.2° | 175.0° |
| C7 | C15 | N3 | C20 | 172.7° | 4.7° |
| C15 | C7 | C6 | H8 | 45.5° | 54.3° |
| C15 | C7 | C6 | H7 | 165.2° | 65.7° |
| C15 | C7 | N2 | H10 | 107.1° | 95.0° |
| O2 | C15 | N3 | C16 | 173.5° | 5.1° |
| O2 | C15 | N3 | C20 | 6.6° | 175.2° |
| O2 | C15 | C7 | H9 | 173.0° | 136.5° |
| C15 | N3 | C16 | C20 | 180.0° | 179.7° |
| C15 | N3 | C16 | C17 | 165.0° | 126.6° |
| C15 | N3 | C20 | C19 | 120.5° | 126.7° |
| N3 | C15 | C7 | H9 | 7.7° | 43.4° |
| C15 | N3 | C20 | H24 | 0.2° | 6.9° |
| C15 | N3 | C20 | H25 | 119.2° | 113.4° |
| C15 | N3 | C16 | H16 | 44.6° | 113.5° |
| C15 | N3 | C16 | H17 | 74.5° | 6.9° |
| N3 | C16 | C17 | H16 | 120.4° | 119.8° |
| N3 | C16 | C17 | H17 | 120.5° | 119.8° |
| N3 | C16 | C17 | C18 | 42.2° | 54.7° |
| C16 | N3 | C20 | C19 | 59.6° | 53.6° |
| N3 | C16 | C17 | H18 | 162.6° | 174.6° |
| N3 | C16 | C17 | H19 | 78.1° | 65.3° |
| C16 | N3 | C20 | H24 | 179.8° | 173.4° |
| C16 | N3 | C20 | H25 | 60.7° | 66.3° |
| N3 | C16 | H16 | H17 | 118.6° | 120.3° |
| C16 | C17 | C18 | H18 | 120.3° | 120.0° |
| C16 | C17 | C18 | H19 | 120.3° | 120.0° |
| C16 | C17 | C18 | C19 | 56.5° | 61.4° |
| C17 | C16 | N3 | C20 | 15.0° | 53.6° |
| C16 | C17 | H18 | H19 | 119.0° | 120.2° |
| C17 | C16 | H16 | H17 | 118.6° | 120.3° |
| C16 | C17 | C18 | H20 | 63.9° | 58.6° |
| C16 | C17 | C18 | H21 | 176.8° | 178.6° |
| C17 | C18 | C19 | H20 | 120.4° | 120.0° |
| C17 | C18 | C19 | H21 | 120.4° | 120.0° |
| C17 | C18 | C19 | C20 | 12.9° | 61.4° |
| C18 | C17 | H18 | H19 | 119.0° | 120.0° |
| C18 | C17 | C16 | H16 | 78.2° | 65.1° |
| C18 | C17 | C16 | H17 | 162.7° | 174.5° |
| C17 | C18 | H20 | H21 | 119.0° | 120.0° |
| C17 | C18 | C19 | H22 | 133.3° | 58.6° |
| C17 | C18 | C19 | H23 | 107.6° | 178.7° |
| C18 | C19 | C20 | H22 | 120.5° | 120.0° |
| C18 | C19 | C20 | H23 | 120.4° | 119.9° |
| C18 | C19 | C20 | N3 | 43.3° | 54.7° |
| C19 | C18 | C17 | H18 | 176.8° | 178.7° |
| C19 | C18 | C17 | H19 | 63.9° | 58.7° |
| C18 | C19 | C20 | H24 | 163.6° | 174.5° |
| C18 | C19 | C20 | H25 | 77.0° | 65.2° |
| C19 | C18 | H20 | H21 | 118.9° | 120.0° |
| C18 | C19 | H22 | H23 | 118.6° | 120.1° |
| C19 | C20 | N3 | H24 | 120.3° | 119.8° |
| C19 | C20 | N3 | H25 | 120.3° | 119.9° |
| C19 | C20 | H24 | H25 | 119.1° | 120.4° |
| C20 | C19 | C18 | H20 | 107.5° | 58.6° |
| C20 | C19 | C18 | H21 | 133.2° | 178.7° |
| C20 | C19 | H22 | H23 | 118.6° | 120.1° |
| C5 | C21 | C22 | H26 | 180.0° | 179.9° |
| C5 | C21 | C22 | C2 | 0.8° | 0.0° |
| C21 | C5 | C4 | H6 | 174.7° | 180.0° |
| C21 | C5 | C6 | H8 | 46.6° | 30.1° |
| C21 | C5 | C6 | H7 | 166.2° | 150.0° |
| C5 | C21 | C22 | H27 | 179.2° | 179.9° |
| C21 | C22 | C2 | H27 | 180.0° | 180.0° |
| C2 | C22 | C21 | H26 | 179.2° | 180.0° |
| C22 | C2 | C1 | H3 | 158.6° | 149.4° |
| C22 | C2 | C1 | H4 | 39.2° | 29.5° |
| C22 | C2 | C3 | H5 | 179.0° | 179.4° |
| C14 | C9 | C10 | H11 | 177.8° | 179.7° |
| C9 | C14 | C13 | H14 | 179.6° | 180.0° |
| N3 | C20 | H24 | H25 | 119.1° | 120.4° |
| C20 | N3 | C16 | H16 | 135.5° | 66.2° |
| C20 | N3 | C16 | H17 | 105.4° | 173.4° |
| N3 | C20 | C19 | H22 | 77.2° | 65.3° |
| N3 | C20 | C19 | H23 | 163.7° | 174.6° |
| H1 | N1 | C1 | H3 | 59.7° | 60.0° |
| H1 | N1 | C1 | H4 | 59.7° | 60.0° |
| H2 | N1 | C1 | H3 | 60.3° | 64.0° |
| H2 | N1 | C1 | H4 | 179.7° | 176.1° |
| H6 | C4 | C3 | H5 | 4.6° | 0.3° |
| H8 | C6 | C7 | H9 | 162.1° | 65.7° |
| H7 | C6 | C7 | H9 | 78.3° | 174.3° |
| H9 | C7 | N2 | H10 | 135.5° | 144.9° |
| H11 | C10 | C11 | H12 | 2.0° | 0.1° |
| H14 | C13 | C12 | H13 | 0.6° | 0.2° |
| H14 | C13 | C14 | H15 | 0.4° | 0.8° |
| H18 | C17 | C16 | H16 | 42.1° | 54.7° |
| H18 | C17 | C16 | H17 | 77.0° | 65.6° |
| H18 | C17 | C18 | H20 | 56.5° | 61.3° |
| H18 | C17 | C18 | H21 | 62.8° | 58.7° |
| H19 | C17 | C16 | H16 | 161.5° | 174.9° |
| H19 | C17 | C16 | H17 | 42.4° | 54.5° |
| H19 | C17 | C18 | H20 | 175.8° | 178.7° |
| H19 | C17 | C18 | H21 | 56.5° | 61.3° |
| H24 | C20 | C19 | H22 | 43.1° | 54.5° |
| H24 | C20 | C19 | H23 | 76.0° | 65.6° |
| H25 | C20 | C19 | H22 | 162.5° | 174.8° |
| H25 | C20 | C19 | H23 | 43.4° | 54.7° |
| H26 | C21 | C22 | H27 | 0.8° | 0.0° |
| H12 | C11 | C12 | H13 | 0.6° | 0.0° |
| H20 | C18 | C19 | H22 | 13.0° | 178.6° |
| H20 | C18 | C19 | H23 | 132.1° | 61.3° |
| H21 | C18 | C19 | H22 | 106.3° | 61.4° |
| H21 | C18 | C19 | H23 | 12.8° | 58.7° |
