0BG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C19 | N1 | sing | 1.31Å | 1.34Å | Aromatic |
| N6 | C5 | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | N3 | sing | 1.47Å | 1.46Å | |
| C5 | N3 | sing | 1.38Å | 1.38Å | |
| C5 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| N3 | C18 | sing | 1.47Å | 1.47Å | |
| C1 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.46Å | 1.44Å | Aromatic |
| N2 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C18 | C9 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | doub | 1.34Å | 1.36Å | Aromatic |
| C9 | N4 | sing | 1.46Å | 1.46Å | |
| N4 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | O1 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | N5 | sing | 1.47Å | 1.44Å | |
| N5 | C12 | sing | 1.40Å | 1.37Å | |
| C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C19 | N1 | 127.8° | 122.7° |
| C19 | N6 | C5 | 118.1° | 121.0° |
| N6 | C19 | H13 | 116.1° | 118.6° |
| C19 | N1 | C1 | 114.2° | 120.7° |
| N1 | C19 | H13 | 116.1° | 118.7° |
| N6 | C5 | N3 | 118.5° | 120.8° |
| N6 | C5 | C4 | 119.2° | 118.3° |
| N1 | C1 | C4 | 124.3° | 118.6° |
| N1 | C1 | N2 | 126.3° | 134.3° |
| C6 | N3 | C5 | 124.6° | 111.0° |
| C6 | N3 | C18 | 111.4° | 111.0° |
| N3 | C6 | H1 | 109.5° | 109.5° |
| N3 | C6 | H2 | 109.5° | 109.5° |
| N3 | C6 | H3 | 109.5° | 109.4° |
| N3 | C5 | C4 | 122.0° | 120.9° |
| C5 | N3 | C18 | 123.0° | 111.0° |
| C5 | C4 | C1 | 116.4° | 118.7° |
| C5 | C4 | C3 | 137.8° | 135.1° |
| N3 | C18 | C9 | 109.5° | 109.5° |
| N3 | C18 | H11 | 109.5° | 109.5° |
| N3 | C18 | H12 | 109.4° | 109.4° |
| C4 | C1 | N2 | 109.4° | 107.1° |
| C1 | C4 | C3 | 105.7° | 106.2° |
| C1 | N2 | C2 | 107.7° | 110.0° |
| C1 | N2 | H18 | 126.2° | 124.9° |
| C4 | C3 | C2 | 106.7° | 106.8° |
| C4 | C3 | H15 | 126.6° | 126.6° |
| N2 | C2 | C3 | 110.5° | 109.8° |
| N2 | C2 | H14 | 124.8° | 125.0° |
| C2 | N2 | H18 | 126.2° | 125.1° |
| C18 | C9 | N4 | 109.2° | 109.5° |
| C9 | C18 | H11 | 109.5° | 109.5° |
| C9 | C18 | H12 | 109.5° | 109.5° |
| C18 | C9 | H16 | 109.6° | 109.4° |
| C18 | C9 | H17 | 109.5° | 109.4° |
| C3 | C2 | H14 | 124.7° | 125.1° |
| C2 | C3 | H15 | 126.7° | 126.6° |
| C9 | N4 | C10 | 123.0° | 120.0° |
| N4 | C9 | H16 | 109.5° | 109.5° |
| N4 | C9 | H17 | 109.5° | 109.5° |
| C9 | N4 | H19 | 118.5° | 120.0° |
| N4 | C10 | O1 | 122.8° | 120.0° |
| N4 | C10 | C11 | 115.9° | 120.0° |
| C10 | N4 | H19 | 118.5° | 120.0° |
| O1 | C10 | C11 | 121.2° | 120.0° |
| C10 | C11 | N5 | 112.0° | 109.5° |
| C10 | C11 | H7 | 108.8° | 109.5° |
| C10 | C11 | H8 | 108.8° | 109.5° |
| C11 | N5 | C12 | 123.5° | 120.0° |
| N5 | C11 | H7 | 108.8° | 109.4° |
| N5 | C11 | H8 | 108.8° | 109.5° |
| C11 | N5 | H20 | 105.9° | 120.0° |
| N5 | C12 | C17 | 119.1° | 120.1° |
| N5 | C12 | C13 | 121.7° | 120.0° |
| C12 | N5 | H20 | 105.9° | 120.0° |
| C12 | C17 | C16 | 119.1° | 119.9° |
| C17 | C12 | C13 | 119.2° | 119.9° |
| C12 | C17 | H6 | 120.5° | 120.0° |
| C17 | C16 | C15 | 121.3° | 120.1° |
| C16 | C17 | H6 | 120.5° | 120.0° |
| C17 | C16 | H10 | 119.3° | 119.9° |
| C12 | C13 | C14 | 120.7° | 119.9° |
| C12 | C13 | H4 | 119.7° | 120.1° |
| C16 | C15 | C14 | 120.2° | 120.2° |
| C16 | C15 | H5 | 119.9° | 119.9° |
| C15 | C16 | H10 | 119.3° | 120.0° |
| C13 | C14 | C15 | 119.4° | 120.1° |
| C14 | C13 | H4 | 119.6° | 120.0° |
| C13 | C14 | H9 | 120.3° | 119.9° |
| C14 | C15 | H5 | 119.9° | 119.9° |
| C15 | C14 | H9 | 120.3° | 120.0° |
| H1 | C6 | H2 | 109.4° | 109.4° |
| H1 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.4° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C19 | N1 | H13 | 180.0° | 180.0° |
| N6 | C19 | N1 | C1 | 0.1° | 0.1° |
| C19 | N6 | C5 | N3 | 175.9° | 180.0° |
| C19 | N6 | C5 | C4 | 1.4° | 0.1° |
| N1 | C19 | N6 | C5 | 0.2° | 0.1° |
| C19 | N1 | C1 | C4 | 1.1° | 0.1° |
| C19 | N1 | C1 | N2 | 178.1° | 180.0° |
| N6 | C5 | N3 | C6 | 11.0° | 123.9° |
| N6 | C5 | N3 | C4 | 174.3° | 179.9° |
| N6 | C5 | N3 | C18 | 156.8° | 0.0° |
| N6 | C5 | C4 | C1 | 2.4° | 0.1° |
| N6 | C5 | C4 | C3 | 179.4° | 180.0° |
| C5 | N6 | C19 | H13 | 179.8° | 179.9° |
| N1 | C1 | C4 | C5 | 2.3° | 0.1° |
| N1 | C1 | C4 | N2 | 177.4° | 179.9° |
| N1 | C1 | C4 | C3 | 179.8° | 179.9° |
| N1 | C1 | N2 | C2 | 179.4° | 179.9° |
| C1 | N1 | C19 | H13 | 179.9° | 179.9° |
| N1 | C1 | N2 | H18 | 0.6° | 0.1° |
| C6 | N3 | C5 | C18 | 167.9° | 124.0° |
| C6 | N3 | C5 | C4 | 174.6° | 56.0° |
| C6 | N3 | C18 | C9 | 68.0° | 66.0° |
| N3 | C6 | H1 | H2 | 120.0° | 120.0° |
| N3 | C6 | H1 | H3 | 120.0° | 120.0° |
| N3 | C6 | H2 | H3 | 120.0° | 120.0° |
| C6 | N3 | C18 | H11 | 52.1° | 54.0° |
| C6 | N3 | C18 | H12 | 172.0° | 174.0° |
| N3 | C5 | C4 | C1 | 176.7° | 180.0° |
| N3 | C5 | C4 | C3 | 6.3° | 0.0° |
| C5 | N3 | C18 | C9 | 122.7° | 170.0° |
| C5 | N3 | C6 | H1 | 180.0° | 176.0° |
| C5 | N3 | C6 | H2 | 60.0° | 56.0° |
| C5 | N3 | C6 | H3 | 60.0° | 64.0° |
| C5 | N3 | C18 | H11 | 117.2° | 70.0° |
| C5 | N3 | C18 | H12 | 2.7° | 50.0° |
| C4 | C5 | N3 | C18 | 17.5° | 180.0° |
| C5 | C4 | C1 | C3 | 177.9° | 180.0° |
| C5 | C4 | C1 | N2 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 179.0° | 180.0° |
| C5 | C4 | C3 | H15 | 1.0° | 0.0° |
| N3 | C18 | C9 | H11 | 120.0° | 120.0° |
| N3 | C18 | C9 | H12 | 120.0° | 120.0° |
| N3 | C18 | C9 | N4 | 177.9° | 180.0° |
| C18 | N3 | C6 | H1 | 10.9° | 60.0° |
| C18 | N3 | C6 | H2 | 130.9° | 180.0° |
| C18 | N3 | C6 | H3 | 109.1° | 60.1° |
| N3 | C18 | H11 | H12 | 120.0° | 119.9° |
| N3 | C18 | C9 | H16 | 62.2° | 60.0° |
| N3 | C18 | C9 | H17 | 57.9° | 60.0° |
| C4 | C1 | N2 | C2 | 2.1° | 0.0° |
| C1 | C4 | C3 | C2 | 1.8° | 0.0° |
| C1 | C4 | C3 | H15 | 178.2° | 180.0° |
| C4 | C1 | N2 | H18 | 177.9° | 180.0° |
| N2 | C1 | C4 | C3 | 2.4° | 0.0° |
| C1 | N2 | C2 | H18 | 180.0° | 180.0° |
| C1 | N2 | C2 | C3 | 0.9° | 0.0° |
| C1 | N2 | C2 | H14 | 179.1° | 180.0° |
| C4 | C3 | C2 | N2 | 0.5° | 0.0° |
| C4 | C3 | C2 | H15 | 180.0° | 180.0° |
| C4 | C3 | C2 | H14 | 179.5° | 180.0° |
| N2 | C2 | C3 | H14 | 180.0° | 180.0° |
| N2 | C2 | C3 | H15 | 179.5° | 180.0° |
| C18 | C9 | N4 | H16 | 119.9° | 120.0° |
| C18 | C9 | N4 | H17 | 119.9° | 120.0° |
| C18 | C9 | N4 | C10 | 86.8° | 180.0° |
| C9 | C18 | H11 | H12 | 120.0° | 120.0° |
| C18 | C9 | H16 | H17 | 120.2° | 119.9° |
| C18 | C9 | N4 | H19 | 93.2° | 0.0° |
| C3 | C2 | N2 | H18 | 179.1° | 180.0° |
| C9 | N4 | C10 | H19 | 180.0° | 180.0° |
| C9 | N4 | C10 | O1 | 15.7° | 0.0° |
| C9 | N4 | C10 | C11 | 162.0° | 180.0° |
| N4 | C9 | C18 | H11 | 57.8° | 60.0° |
| N4 | C9 | C18 | H12 | 62.1° | 60.0° |
| N4 | C9 | H16 | H17 | 120.1° | 120.1° |
| N4 | C10 | O1 | C11 | 177.6° | 180.0° |
| N4 | C10 | C11 | N5 | 168.0° | 180.0° |
| N4 | C10 | C11 | H7 | 47.6° | 60.0° |
| N4 | C10 | C11 | H8 | 71.6° | 60.0° |
| C10 | N4 | C9 | H16 | 33.1° | 60.0° |
| C10 | N4 | C9 | H17 | 153.2° | 60.0° |
| O1 | C10 | C11 | N5 | 9.8° | 0.0° |
| O1 | C10 | C11 | H7 | 130.2° | 120.0° |
| O1 | C10 | C11 | H8 | 110.6° | 120.0° |
| O1 | C10 | N4 | H19 | 164.3° | 180.0° |
| C10 | C11 | N5 | H7 | 120.4° | 120.0° |
| C10 | C11 | N5 | H8 | 120.4° | 120.0° |
| C10 | C11 | N5 | C12 | 84.4° | 180.0° |
| C10 | C11 | H7 | H8 | 118.8° | 120.0° |
| C11 | C10 | N4 | H19 | 18.0° | 0.0° |
| C10 | C11 | N5 | H20 | 153.6° | 0.1° |
| C11 | N5 | C12 | H20 | 121.9° | 179.9° |
| C11 | N5 | C12 | C17 | 3.3° | 179.9° |
| C11 | N5 | C12 | C13 | 174.0° | 0.0° |
| N5 | C11 | H7 | H8 | 118.8° | 120.0° |
| N5 | C12 | C17 | C13 | 177.3° | 179.9° |
| N5 | C12 | C17 | C16 | 179.8° | 179.4° |
| N5 | C12 | C13 | C14 | 178.9° | 180.0° |
| N5 | C12 | C13 | H4 | 1.1° | 0.3° |
| N5 | C12 | C17 | H6 | 0.2° | 0.1° |
| C12 | N5 | C11 | H7 | 36.0° | 60.0° |
| C12 | N5 | C11 | H8 | 155.2° | 60.0° |
| C12 | C17 | C16 | H6 | 180.0° | 179.5° |
| C12 | C17 | C16 | C15 | 2.5° | 0.8° |
| C17 | C12 | C13 | C14 | 1.6° | 0.1° |
| C17 | C12 | C13 | H4 | 178.4° | 179.8° |
| C12 | C17 | C16 | H10 | 177.5° | 179.9° |
| C17 | C12 | N5 | H20 | 125.2° | 0.0° |
| C16 | C17 | C12 | C13 | 2.9° | 0.5° |
| C17 | C16 | C15 | H10 | 180.0° | 179.1° |
| C17 | C16 | C15 | C14 | 0.7° | 0.6° |
| C17 | C16 | C15 | H5 | 179.3° | 179.4° |
| C12 | C13 | C14 | H4 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C13 | C12 | C17 | H6 | 177.1° | 180.0° |
| C12 | C13 | C14 | H9 | 179.8° | 179.7° |
| C13 | C12 | N5 | H20 | 52.1° | 179.9° |
| C16 | C15 | C14 | C13 | 0.6° | 0.1° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | H6 | 177.5° | 179.7° |
| C16 | C15 | C14 | H9 | 179.4° | 180.0° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | H5 | 179.4° | 180.0° |
| C15 | C14 | C13 | H4 | 179.8° | 180.0° |
| C14 | C15 | C16 | H10 | 179.3° | 179.7° |
| H1 | C6 | H2 | H3 | 120.0° | 120.0° |
| H4 | C13 | C14 | H9 | 0.2° | 0.0° |
| H5 | C15 | C14 | H9 | 0.6° | 0.0° |
| H5 | C15 | C16 | H10 | 0.8° | 0.3° |
| H6 | C17 | C16 | H10 | 2.5° | 0.6° |
| H7 | C11 | N5 | H20 | 86.0° | 120.0° |
| H8 | C11 | N5 | H20 | 33.2° | 119.9° |
| H11 | C18 | C9 | H16 | 177.8° | 180.0° |
| H11 | C18 | C9 | H17 | 62.1° | 60.0° |
| H12 | C18 | C9 | H16 | 57.8° | 60.0° |
| H12 | C18 | C9 | H17 | 177.9° | 180.0° |
| H14 | C2 | C3 | H15 | 0.5° | 0.0° |
| H14 | C2 | N2 | H18 | 0.9° | 0.0° |
| H16 | C9 | N4 | H19 | 146.9° | 120.0° |
| H17 | C9 | N4 | H19 | 26.8° | 120.0° |
