A1JBT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | doub | 1.31Å | 1.30Å | Aromatic |
| N1 | C4 | sing | 1.34Å | 1.37Å | Aromatic |
| O | C15 | sing | 1.43Å | 1.46Å | |
| O | C14 | sing | 1.35Å | 1.36Å | |
| C15 | C11 | sing | 1.51Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C3 | N | sing | 1.34Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | doub | 1.33Å | 1.34Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C14 | C17 | sing | 1.41Å | 1.41Å | |
| C14 | C13 | doub | 1.39Å | 1.36Å | |
| N2 | C4 | sing | 1.37Å | 1.34Å | |
| C17 | C18 | doub | 1.35Å | 1.34Å | |
| C4 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.42Å | |
| C13 | C20 | sing | 1.41Å | 1.45Å | |
| C18 | C19 | sing | 1.51Å | 1.49Å | |
| C18 | O1 | sing | 1.34Å | 1.37Å | |
| C16 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C | sing | 1.53Å | 1.54Å | |
| N | C2 | sing | 1.46Å | 1.47Å | |
| N | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| O1 | C20 | sing | 1.34Å | 1.39Å | |
| C20 | O2 | doub | 1.22Å | 1.20Å | |
| C | C2 | sing | 1.53Å | 1.52Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C5 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.34Å | 1.38Å | Aromatic |
| C7 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C4 | 118.7° | 122.0° |
| N1 | C3 | N | 126.5° | 122.4° |
| N1 | C3 | H20 | 116.7° | 118.8° |
| N1 | C4 | N2 | 117.5° | 120.4° |
| N1 | C4 | C5 | 119.3° | 119.1° |
| C15 | O | C14 | 119.7° | 119.9° |
| O | C15 | C11 | 114.7° | 118.9° |
| O | C15 | C16 | 107.5° | 108.0° |
| O | C15 | H23 | 107.8° | 108.1° |
| O | C14 | C17 | 115.6° | 120.4° |
| O | C14 | C13 | 122.8° | 121.4° |
| C11 | C15 | C16 | 111.7° | 106.7° |
| C15 | C11 | C10 | 114.0° | 119.2° |
| C15 | C11 | C12 | 120.3° | 119.4° |
| C11 | C15 | H23 | 107.6° | 107.5° |
| C15 | C16 | C8 | 110.5° | 109.5° |
| C15 | C16 | H14 | 109.2° | 109.5° |
| C15 | C16 | H15 | 109.2° | 109.5° |
| C16 | C15 | H23 | 107.1° | 107.2° |
| C3 | N | C2 | 118.8° | 120.2° |
| C3 | N | C7 | 116.2° | 119.7° |
| N | C3 | H20 | 116.7° | 118.7° |
| C10 | C11 | C12 | 121.5° | 121.4° |
| C11 | C10 | C9 | 112.2° | 108.3° |
| C11 | C10 | H11 | 108.8° | 109.6° |
| C11 | C10 | H12 | 108.8° | 109.7° |
| C11 | C12 | C13 | 121.3° | 119.4° |
| C11 | C12 | H13 | 119.4° | 120.3° |
| C10 | C9 | C8 | 110.7° | 109.3° |
| C9 | C10 | H11 | 108.8° | 109.7° |
| C9 | C10 | H12 | 108.8° | 109.7° |
| C10 | C9 | H21 | 109.2° | 109.4° |
| C10 | C9 | H22 | 109.2° | 109.5° |
| C17 | C14 | C13 | 121.5° | 118.2° |
| C14 | C17 | C18 | 118.5° | 119.6° |
| C14 | C17 | H16 | 120.8° | 120.2° |
| C14 | C13 | C12 | 119.1° | 120.8° |
| C14 | C13 | C20 | 119.7° | 118.7° |
| N2 | C4 | C5 | 123.1° | 120.5° |
| C4 | N2 | H3 | 109.5° | 120.0° |
| C4 | N2 | H4 | 109.5° | 120.0° |
| C17 | C18 | C19 | 126.8° | 118.7° |
| C17 | C18 | O1 | 121.7° | 122.6° |
| C18 | C17 | H16 | 120.8° | 120.2° |
| C4 | C5 | C7 | 118.1° | 118.4° |
| C4 | C5 | N3 | 133.9° | 135.2° |
| C12 | C13 | C20 | 121.1° | 120.5° |
| C13 | C12 | H13 | 119.3° | 120.3° |
| C13 | C20 | O1 | 116.0° | 120.7° |
| C13 | C20 | O2 | 127.6° | 119.7° |
| C19 | C18 | O1 | 111.6° | 118.6° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| C18 | C19 | H18 | 109.4° | 109.5° |
| C18 | C19 | H19 | 109.5° | 109.4° |
| C18 | O1 | C20 | 122.5° | 120.2° |
| C16 | C8 | C9 | 108.6° | 110.0° |
| C16 | C8 | C | 116.5° | 109.4° |
| C16 | C8 | H6 | 105.8° | 109.3° |
| C8 | C16 | H14 | 109.2° | 109.4° |
| C8 | C16 | H15 | 109.2° | 109.5° |
| C9 | C8 | C | 113.6° | 109.4° |
| C9 | C8 | H6 | 105.8° | 109.4° |
| C8 | C9 | H21 | 109.2° | 109.5° |
| C8 | C9 | H22 | 109.1° | 109.5° |
| C8 | C | C2 | 111.2° | 109.5° |
| C8 | C | C1 | 113.0° | 109.5° |
| C | C8 | H6 | 105.7° | 109.4° |
| C8 | C | H7 | 106.9° | 109.5° |
| C2 | N | C7 | 118.9° | 120.1° |
| N | C2 | C | 112.9° | 109.5° |
| N | C2 | H1 | 108.6° | 109.4° |
| N | C2 | H2 | 108.6° | 109.5° |
| N | C7 | C5 | 121.1° | 118.4° |
| N | C7 | N4 | 127.6° | 135.2° |
| O1 | C20 | O2 | 116.4° | 119.7° |
| C2 | C | C1 | 111.3° | 109.4° |
| C | C2 | H1 | 108.6° | 109.4° |
| C | C2 | H2 | 108.6° | 109.5° |
| C2 | C | H7 | 107.0° | 109.5° |
| C1 | C | H7 | 107.0° | 109.5° |
| C | C1 | H8 | 109.5° | 109.5° |
| C | C1 | H9 | 109.5° | 109.5° |
| C | C1 | H10 | 109.4° | 109.5° |
| C7 | C5 | N3 | 108.0° | 106.4° |
| C5 | C7 | N4 | 111.3° | 106.5° |
| C5 | N3 | C6 | 101.8° | 108.2° |
| C7 | N4 | C6 | 101.9° | 108.8° |
| N3 | C6 | N4 | 117.0° | 110.2° |
| N3 | C6 | H5 | 121.5° | 124.9° |
| N4 | C6 | H5 | 121.5° | 124.9° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | N2 | H4 | 109.5° | 120.0° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.7° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H17 | C19 | H19 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.4° |
| H21 | C9 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | N | H20 | 180.0° | 180.0° |
| C3 | N1 | C4 | N2 | 179.6° | 180.0° |
| C3 | N1 | C4 | C5 | 0.4° | 0.0° |
| N1 | C3 | N | C2 | 151.9° | 179.9° |
| N1 | C3 | N | C7 | 0.5° | 0.0° |
| C4 | N1 | C3 | N | 0.0° | 0.0° |
| N1 | C4 | N2 | C5 | 180.0° | 180.0° |
| N1 | C4 | C5 | C7 | 0.3° | 0.0° |
| N1 | C4 | C5 | N3 | 179.0° | 180.0° |
| N1 | C4 | N2 | H3 | 0.0° | 0.0° |
| N1 | C4 | N2 | H4 | 120.0° | 179.9° |
| C4 | N1 | C3 | H20 | 180.0° | 180.0° |
| O | C15 | C11 | C16 | 122.7° | 122.2° |
| O | C15 | C11 | H23 | 120.0° | 123.1° |
| O | C15 | C16 | H23 | 115.6° | 116.3° |
| O | C15 | C11 | C10 | 174.0° | 175.6° |
| O | C15 | C11 | C12 | 16.9° | 4.2° |
| C15 | O | C14 | C17 | 176.7° | 176.6° |
| C15 | O | C14 | C13 | 1.2° | 3.1° |
| O | C15 | C16 | C8 | 176.8° | 174.9° |
| O | C15 | C16 | H14 | 56.7° | 65.1° |
| O | C15 | C16 | H15 | 63.0° | 54.9° |
| C14 | O | C15 | C11 | 12.2° | 5.4° |
| C14 | O | C15 | C16 | 112.7° | 127.0° |
| O | C14 | C17 | C13 | 177.9° | 179.7° |
| O | C14 | C17 | C18 | 177.5° | 179.8° |
| O | C14 | C13 | C12 | 6.2° | 0.5° |
| O | C14 | C13 | C20 | 176.0° | 179.8° |
| O | C14 | C17 | H16 | 2.5° | 0.3° |
| C14 | O | C15 | H23 | 132.1° | 117.3° |
| C11 | C15 | C16 | H23 | 117.6° | 114.9° |
| C15 | C11 | C10 | C12 | 156.8° | 179.8° |
| C15 | C11 | C10 | C9 | 50.1° | 52.2° |
| C15 | C11 | C12 | C13 | 10.5° | 0.6° |
| C11 | C15 | C16 | C8 | 56.5° | 56.3° |
| C15 | C11 | C10 | H11 | 170.5° | 171.9° |
| C15 | C11 | C10 | H12 | 70.3° | 67.5° |
| C15 | C11 | C12 | H13 | 169.5° | 179.3° |
| C11 | C15 | C16 | H14 | 176.6° | 63.7° |
| C11 | C15 | C16 | H15 | 63.7° | 176.3° |
| C16 | C15 | C11 | C10 | 51.4° | 53.4° |
| C16 | C15 | C11 | C12 | 105.8° | 126.4° |
| C15 | C16 | C8 | H14 | 120.2° | 120.0° |
| C15 | C16 | C8 | H15 | 120.1° | 120.0° |
| C15 | C16 | C8 | C9 | 59.9° | 64.7° |
| C15 | C16 | C8 | C | 170.4° | 175.1° |
| C15 | C16 | C8 | H6 | 53.3° | 55.4° |
| C15 | C16 | H14 | H15 | 119.5° | 120.0° |
| C3 | N | C2 | C7 | 151.6° | 180.0° |
| C3 | N | C2 | C | 41.8° | 90.0° |
| C3 | N | C7 | C5 | 0.5° | 0.0° |
| C3 | N | C7 | N4 | 178.9° | 180.0° |
| C3 | N | C2 | H1 | 162.3° | 29.9° |
| C3 | N | C2 | H2 | 78.7° | 150.0° |
| C11 | C10 | C9 | H11 | 120.4° | 119.6° |
| C11 | C10 | C9 | H12 | 120.4° | 119.8° |
| C10 | C11 | C12 | C13 | 165.9° | 179.2° |
| C11 | C10 | C9 | C8 | 53.6° | 53.1° |
| C11 | C10 | H11 | H12 | 118.7° | 120.6° |
| C10 | C11 | C12 | H13 | 14.1° | 0.9° |
| C11 | C10 | C9 | H21 | 66.6° | 173.1° |
| C11 | C10 | C9 | H22 | 173.8° | 66.8° |
| C10 | C11 | C15 | H23 | 66.0° | 61.3° |
| C12 | C11 | C10 | C9 | 106.7° | 127.6° |
| C11 | C12 | C13 | C14 | 1.3° | 1.8° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C20 | 179.1° | 178.5° |
| C12 | C11 | C10 | H11 | 13.7° | 7.9° |
| C12 | C11 | C10 | H12 | 132.9° | 112.7° |
| C12 | C11 | C15 | H23 | 136.9° | 118.9° |
| C10 | C9 | C8 | C16 | 58.4° | 62.4° |
| C10 | C9 | C8 | H21 | 120.2° | 119.9° |
| C10 | C9 | C8 | H22 | 120.2° | 120.0° |
| C10 | C9 | C8 | C | 170.2° | 177.4° |
| C10 | C9 | C8 | H6 | 54.7° | 57.6° |
| C9 | C10 | H11 | H12 | 118.8° | 120.6° |
| C10 | C9 | H21 | H22 | 119.4° | 120.1° |
| C14 | C17 | C18 | H16 | 180.0° | 180.0° |
| C17 | C14 | C13 | C12 | 176.1° | 179.7° |
| C17 | C14 | C13 | C20 | 1.8° | 0.0° |
| C14 | C17 | C18 | C19 | 176.6° | 180.0° |
| C14 | C17 | C18 | O1 | 1.3° | 0.1° |
| C13 | C14 | C17 | C18 | 0.4° | 0.1° |
| C14 | C13 | C12 | C20 | 177.8° | 179.7° |
| C14 | C13 | C20 | O1 | 1.5° | 0.0° |
| C14 | C13 | C20 | O2 | 178.3° | 180.0° |
| C14 | C13 | C12 | H13 | 178.6° | 178.3° |
| C13 | C14 | C17 | H16 | 179.6° | 180.0° |
| N2 | C4 | C5 | C7 | 179.6° | 180.0° |
| N2 | C4 | C5 | N3 | 1.1° | 0.0° |
| C4 | N2 | H3 | H4 | 120.0° | 179.9° |
| C17 | C18 | C19 | O1 | 178.1° | 179.9° |
| C17 | C18 | O1 | C20 | 1.5° | 0.0° |
| C17 | C18 | C19 | H17 | 178.1° | 89.9° |
| C17 | C18 | C19 | H18 | 61.9° | 150.0° |
| C17 | C18 | C19 | H19 | 58.0° | 30.1° |
| C4 | C5 | C7 | N | 0.1° | 0.0° |
| C4 | C5 | C7 | N3 | 179.5° | 180.0° |
| C4 | C5 | C7 | N4 | 179.4° | 180.0° |
| C4 | C5 | N3 | C6 | 179.2° | 180.0° |
| C5 | C4 | N2 | H3 | 179.9° | 180.0° |
| C5 | C4 | N2 | H4 | 60.0° | 0.0° |
| C12 | C13 | C20 | O1 | 176.2° | 179.7° |
| C12 | C13 | C20 | O2 | 3.9° | 0.3° |
| C13 | C20 | O1 | C18 | 0.0° | 0.0° |
| C13 | C20 | O1 | O2 | 179.8° | 180.0° |
| C20 | C13 | C12 | H13 | 0.8° | 1.4° |
| C19 | C18 | O1 | C20 | 176.7° | 180.0° |
| C19 | C18 | C17 | H16 | 3.4° | 0.1° |
| C18 | C19 | H17 | H18 | 120.0° | 120.1° |
| C18 | C19 | H17 | H19 | 120.0° | 120.0° |
| C18 | C19 | H18 | H19 | 120.0° | 119.9° |
| C18 | O1 | C20 | O2 | 179.9° | 180.0° |
| O1 | C18 | C17 | H16 | 178.7° | 180.0° |
| O1 | C18 | C19 | H17 | 0.0° | 90.0° |
| O1 | C18 | C19 | H18 | 120.0° | 30.1° |
| O1 | C18 | C19 | H19 | 120.0° | 150.0° |
| C16 | C8 | C9 | C | 131.3° | 120.2° |
| C16 | C8 | C9 | H6 | 113.2° | 120.1° |
| C16 | C8 | C | H6 | 117.2° | 119.7° |
| C16 | C8 | C | C2 | 30.2° | 179.4° |
| C16 | C8 | C | C1 | 95.9° | 59.5° |
| C16 | C8 | C | H7 | 146.7° | 60.6° |
| C8 | C16 | H14 | H15 | 119.5° | 120.0° |
| C16 | C8 | C9 | H21 | 61.8° | 177.7° |
| C16 | C8 | C9 | H22 | 178.6° | 57.6° |
| C8 | C16 | C15 | H23 | 61.2° | 58.7° |
| C9 | C8 | C | H6 | 115.6° | 119.8° |
| C9 | C8 | C | C2 | 157.5° | 60.0° |
| C9 | C8 | C | C1 | 31.4° | 180.0° |
| C9 | C8 | C | H7 | 86.0° | 60.0° |
| C8 | C9 | C10 | H11 | 174.0° | 172.8° |
| C8 | C9 | C10 | H12 | 66.8° | 66.6° |
| C9 | C8 | C16 | H14 | 179.9° | 55.3° |
| C9 | C8 | C16 | H15 | 60.3° | 175.3° |
| C8 | C9 | H21 | H22 | 119.4° | 120.1° |
| C8 | C | C2 | N | 124.0° | 174.9° |
| C8 | C | C2 | C1 | 127.0° | 120.0° |
| C8 | C | C2 | H7 | 116.4° | 120.0° |
| C8 | C | C1 | H7 | 117.4° | 120.0° |
| C8 | C | C2 | H1 | 115.5° | 55.0° |
| C8 | C | C2 | H2 | 3.5° | 65.0° |
| C8 | C | C1 | H8 | 180.0° | 60.0° |
| C8 | C | C1 | H9 | 60.0° | 60.0° |
| C8 | C | C1 | H10 | 60.0° | 180.0° |
| C | C8 | C16 | H14 | 50.2° | 64.9° |
| C | C8 | C16 | H15 | 69.5° | 55.1° |
| C | C8 | C9 | H21 | 69.6° | 57.5° |
| C | C8 | C9 | H22 | 50.0° | 62.6° |
| N | C2 | C | H1 | 120.5° | 119.9° |
| N | C2 | C | H2 | 120.5° | 120.1° |
| N | C2 | C | C1 | 109.0° | 65.0° |
| C2 | N | C7 | C5 | 151.8° | 180.0° |
| C2 | N | C7 | N4 | 28.7° | 0.0° |
| N | C2 | H1 | H2 | 118.4° | 120.1° |
| N | C2 | C | H7 | 7.6° | 54.9° |
| C2 | N | C3 | H20 | 28.1° | 0.0° |
| C7 | N | C2 | C | 109.9° | 90.0° |
| N | C7 | C5 | N4 | 179.5° | 180.0° |
| N | C7 | C5 | N3 | 179.6° | 180.0° |
| N | C7 | N4 | C6 | 179.5° | 180.0° |
| C7 | N | C2 | H1 | 10.6° | 150.1° |
| C7 | N | C2 | H2 | 129.6° | 30.0° |
| C7 | N | C3 | H20 | 179.5° | 180.0° |
| C2 | C | C1 | H7 | 116.6° | 120.0° |
| C | C2 | H1 | H2 | 118.5° | 120.0° |
| C2 | C | C8 | H6 | 87.0° | 59.8° |
| C2 | C | C1 | H8 | 54.0° | 60.0° |
| C2 | C | C1 | H9 | 66.0° | 180.0° |
| C2 | C | C1 | H10 | 174.0° | 60.0° |
| C1 | C | C2 | H1 | 11.4° | 175.0° |
| C1 | C | C2 | H2 | 130.5° | 55.0° |
| C1 | C | C8 | H6 | 147.0° | 60.2° |
| C | C1 | H8 | H9 | 120.0° | 120.0° |
| C | C1 | H8 | H10 | 120.0° | 120.0° |
| C | C1 | H9 | H10 | 120.0° | 120.0° |
| C7 | C5 | N3 | C6 | 0.1° | 0.0° |
| C5 | C7 | N4 | C6 | 0.0° | 0.0° |
| N3 | C5 | C7 | N4 | 0.1° | 0.0° |
| C5 | N3 | C6 | N4 | 0.1° | 0.0° |
| C5 | N3 | C6 | H5 | 179.9° | 179.9° |
| C7 | N4 | C6 | N3 | 0.1° | 0.0° |
| C7 | N4 | C6 | H5 | 179.9° | 179.9° |
| N3 | C6 | N4 | H5 | 180.0° | 180.0° |
| H1 | C2 | C | H7 | 128.1° | 65.0° |
| H2 | C2 | C | H7 | 112.9° | 175.0° |
| H6 | C8 | C | H7 | 29.5° | 179.8° |
| H6 | C8 | C16 | H14 | 66.9° | 175.4° |
| H6 | C8 | C16 | H15 | 173.4° | 64.6° |
| H6 | C8 | C9 | H21 | 174.9° | 62.3° |
| H6 | C8 | C9 | H22 | 65.5° | 177.6° |
| H7 | C | C1 | H8 | 62.7° | 180.0° |
| H7 | C | C1 | H9 | 177.3° | 60.0° |
| H7 | C | C1 | H10 | 57.4° | 60.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H11 | C10 | C9 | H21 | 53.8° | 67.3° |
| H11 | C10 | C9 | H22 | 65.8° | 52.8° |
| H12 | C10 | C9 | H21 | 173.0° | 53.3° |
| H12 | C10 | C9 | H22 | 53.3° | 173.4° |
| H14 | C16 | C15 | H23 | 59.0° | 178.6° |
| H15 | C16 | C15 | H23 | 178.7° | 61.4° |
| H17 | C19 | H18 | H19 | 120.0° | 120.0° |
