OFX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | N5 | doub | 1.29Å | 1.30Å | Aromatic |
| N6 | C14 | sing | 1.35Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| N4 | C19 | sing | 1.37Å | 1.36Å | Aromatic |
| N4 | C13 | sing | 1.46Å | 1.45Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| O | C12 | doub | 1.21Å | 1.22Å | |
| C12 | N1 | sing | 1.35Å | 1.36Å | |
| N2 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.40Å | 1.43Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.38Å | |
| C | N | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.46Å | 1.46Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | N6 | C14 | 108.2° | 110.4° |
| N6 | N5 | N4 | 108.9° | 109.4° |
| N6 | C14 | C15 | 131.5° | 133.1° |
| N6 | C14 | C19 | 108.6° | 107.6° |
| C14 | C15 | C16 | 118.5° | 119.9° |
| C15 | C14 | C19 | 119.9° | 119.3° |
| C14 | C15 | H10 | 120.7° | 120.0° |
| C15 | C16 | C17 | 120.9° | 120.7° |
| C16 | C15 | H10 | 120.8° | 120.0° |
| C15 | C16 | H13 | 119.5° | 119.6° |
| N5 | N4 | C19 | 110.1° | 106.5° |
| N5 | N4 | C13 | 118.1° | 126.7° |
| C14 | C19 | N4 | 104.2° | 106.1° |
| C14 | C19 | C18 | 122.1° | 119.9° |
| C16 | C17 | C18 | 120.9° | 120.4° |
| C16 | C17 | H11 | 119.6° | 119.8° |
| C17 | C16 | H13 | 119.6° | 119.6° |
| C19 | N4 | C13 | 129.9° | 126.8° |
| N4 | C19 | C18 | 133.7° | 134.0° |
| N4 | C13 | C12 | 111.8° | 109.5° |
| N4 | C13 | H8 | 108.9° | 109.5° |
| N4 | C13 | H9 | 108.9° | 109.5° |
| C19 | C18 | C17 | 117.6° | 119.7° |
| C19 | C18 | H12 | 121.2° | 120.2° |
| C18 | C17 | H11 | 119.5° | 119.8° |
| C17 | C18 | H12 | 121.2° | 120.1° |
| C13 | C12 | O | 120.9° | 120.0° |
| C13 | C12 | N1 | 116.7° | 120.0° |
| C12 | C13 | H8 | 108.9° | 109.4° |
| C12 | C13 | H9 | 108.9° | 109.5° |
| O | C12 | N1 | 122.4° | 119.9° |
| C12 | N1 | C5 | 123.3° | 120.0° |
| C12 | N1 | C8 | 118.4° | 120.0° |
| C11 | N2 | N3 | 105.2° | 108.2° |
| N2 | C11 | C10 | 111.2° | 108.2° |
| N2 | C11 | H14 | 124.4° | 125.9° |
| N2 | N3 | C9 | 111.2° | 107.9° |
| N2 | N3 | H1 | 124.4° | 126.0° |
| C5 | N1 | C8 | 118.3° | 120.0° |
| N1 | C5 | C4 | 120.8° | 120.0° |
| N1 | C5 | C6 | 119.7° | 120.0° |
| N1 | C8 | C9 | 112.1° | 109.4° |
| N1 | C8 | H5 | 108.8° | 109.5° |
| N1 | C8 | H6 | 108.8° | 109.4° |
| C11 | C10 | C9 | 105.4° | 108.0° |
| C11 | C10 | H7 | 127.3° | 126.0° |
| C10 | C11 | H14 | 124.4° | 125.9° |
| N3 | C9 | C10 | 107.1° | 107.7° |
| N3 | C9 | C8 | 121.9° | 126.1° |
| C9 | N3 | H1 | 124.4° | 126.0° |
| C5 | C4 | C3 | 120.3° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C5 | C4 | H2 | 119.9° | 120.0° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C3 | C4 | H2 | 119.9° | 120.0° |
| C4 | C3 | H15 | 119.6° | 120.0° |
| C10 | C9 | C8 | 131.0° | 126.1° |
| C9 | C10 | H7 | 127.3° | 126.0° |
| C9 | C8 | H5 | 108.8° | 109.5° |
| C9 | C8 | H6 | 108.8° | 109.5° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | H3 | 119.7° | 120.0° |
| C3 | C2 | C7 | 118.0° | 120.0° |
| C3 | C2 | N | 121.1° | 120.0° |
| C2 | C3 | H15 | 119.6° | 120.0° |
| C6 | C7 | C2 | 120.9° | 120.0° |
| C7 | C6 | H3 | 119.8° | 120.0° |
| C6 | C7 | H4 | 119.6° | 120.0° |
| C7 | C2 | N | 120.9° | 120.0° |
| C2 | C7 | H4 | 119.6° | 119.9° |
| C2 | N | C | 121.2° | 120.0° |
| C2 | N | C1 | 121.6° | 120.0° |
| C | N | C1 | 116.7° | 120.0° |
| N | C | H19 | 109.5° | 109.5° |
| N | C | H20 | 109.5° | 109.4° |
| N | C | H21 | 109.5° | 109.4° |
| N | C1 | H16 | 109.5° | 109.4° |
| N | C1 | H17 | 109.5° | 109.5° |
| N | C1 | H18 | 109.4° | 109.5° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.4° |
| H16 | C1 | H18 | 109.5° | 109.4° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.5° |
| H19 | C | H21 | 109.5° | 109.5° |
| H20 | C | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | N6 | C14 | C15 | 179.2° | 180.0° |
| N5 | N6 | C14 | C19 | 0.2° | 0.0° |
| N6 | N5 | N4 | C19 | 0.5° | 0.0° |
| N6 | N5 | N4 | C13 | 166.7° | 180.0° |
| N6 | C14 | C15 | C19 | 179.4° | 180.0° |
| N6 | C14 | C15 | C16 | 178.9° | 180.0° |
| C14 | N6 | N5 | N4 | 0.2° | 0.0° |
| N6 | C14 | C19 | N4 | 0.5° | 0.0° |
| N6 | C14 | C19 | C18 | 179.9° | 180.0° |
| N6 | C14 | C15 | H10 | 1.1° | 0.2° |
| C14 | C15 | C16 | H10 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.9° | 0.1° |
| C15 | C14 | C19 | N4 | 179.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.4° | 0.0° |
| C14 | C15 | C16 | H13 | 179.1° | 180.0° |
| C16 | C15 | C14 | C19 | 0.5° | 0.1° |
| C15 | C16 | C17 | H13 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H11 | 179.6° | 179.9° |
| N5 | N4 | C19 | C14 | 0.6° | 0.0° |
| N5 | N4 | C19 | C13 | 164.1° | 179.9° |
| N5 | N4 | C19 | C18 | 179.8° | 180.0° |
| N5 | N4 | C13 | C12 | 101.4° | 90.0° |
| N5 | N4 | C13 | H8 | 138.3° | 150.1° |
| N5 | N4 | C13 | H9 | 19.0° | 30.0° |
| C14 | C19 | N4 | C18 | 179.2° | 179.9° |
| C14 | C19 | N4 | C13 | 164.7° | 180.0° |
| C14 | C19 | C18 | C17 | 0.8° | 0.0° |
| C19 | C14 | C15 | H10 | 179.5° | 179.8° |
| C14 | C19 | C18 | H12 | 179.2° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H11 | 180.0° | 179.9° |
| C17 | C16 | C15 | H10 | 179.1° | 179.8° |
| C16 | C17 | C18 | H12 | 179.6° | 179.9° |
| N4 | C19 | C18 | C17 | 178.3° | 179.9° |
| C19 | N4 | C13 | C12 | 61.6° | 90.0° |
| C19 | N4 | C13 | H8 | 58.7° | 30.0° |
| C19 | N4 | C13 | H9 | 178.0° | 150.0° |
| N4 | C19 | C18 | H12 | 1.7° | 0.1° |
| C13 | N4 | C19 | C18 | 16.0° | 0.1° |
| N4 | C13 | C12 | H8 | 120.3° | 120.0° |
| N4 | C13 | C12 | H9 | 120.4° | 120.0° |
| N4 | C13 | C12 | O | 24.2° | 0.0° |
| N4 | C13 | C12 | N1 | 156.2° | 180.0° |
| N4 | C13 | H8 | H9 | 118.9° | 120.0° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | H11 | 179.6° | 180.0° |
| C18 | C17 | C16 | H13 | 179.6° | 179.9° |
| C13 | C12 | O | N1 | 179.7° | 180.0° |
| C13 | C12 | N1 | C5 | 1.5° | 176.1° |
| C13 | C12 | N1 | C8 | 176.3° | 3.7° |
| C12 | C13 | H8 | H9 | 119.0° | 120.0° |
| O | C12 | N1 | C5 | 178.2° | 3.9° |
| O | C12 | N1 | C8 | 4.0° | 176.3° |
| O | C12 | C13 | H8 | 144.5° | 120.0° |
| O | C12 | C13 | H9 | 96.2° | 120.0° |
| C12 | N1 | C5 | C8 | 177.7° | 179.8° |
| C12 | N1 | C5 | C4 | 75.4° | 57.7° |
| C12 | N1 | C8 | C9 | 85.1° | 89.7° |
| C12 | N1 | C5 | C6 | 104.0° | 122.3° |
| C12 | N1 | C8 | H5 | 35.3° | 30.2° |
| C12 | N1 | C8 | H6 | 154.5° | 150.2° |
| N1 | C12 | C13 | H8 | 35.8° | 60.0° |
| N1 | C12 | C13 | H9 | 83.5° | 60.0° |
| N2 | C11 | C10 | H14 | 180.0° | 179.8° |
| C11 | N2 | N3 | C9 | 0.6° | 0.1° |
| N2 | C11 | C10 | C9 | 0.3° | 0.4° |
| C11 | N2 | N3 | H1 | 179.4° | 179.6° |
| N2 | C11 | C10 | H7 | 179.7° | 180.0° |
| N3 | N2 | C11 | C10 | 0.6° | 0.2° |
| N2 | N3 | C9 | H1 | 180.0° | 179.6° |
| N2 | N3 | C9 | C10 | 0.4° | 0.3° |
| N2 | N3 | C9 | C8 | 179.7° | 179.8° |
| N3 | N2 | C11 | H14 | 179.5° | 179.9° |
| N1 | C5 | C4 | C6 | 179.4° | 180.0° |
| N1 | C5 | C4 | C3 | 179.5° | 180.0° |
| C5 | N1 | C8 | C9 | 97.0° | 90.1° |
| N1 | C5 | C6 | C7 | 179.5° | 179.9° |
| N1 | C5 | C4 | H2 | 0.5° | 0.3° |
| N1 | C5 | C6 | H3 | 0.5° | 0.0° |
| C5 | N1 | C8 | H5 | 142.6° | 150.0° |
| C5 | N1 | C8 | H6 | 23.4° | 30.0° |
| N1 | C8 | C9 | N3 | 128.3° | 85.0° |
| C8 | N1 | C5 | C4 | 106.9° | 122.1° |
| N1 | C8 | C9 | C10 | 51.6° | 95.1° |
| N1 | C8 | C9 | H5 | 120.4° | 120.0° |
| N1 | C8 | C9 | H6 | 120.4° | 120.0° |
| C8 | N1 | C5 | C6 | 73.8° | 57.9° |
| N1 | C8 | H5 | H6 | 118.8° | 120.0° |
| C11 | C10 | C9 | N3 | 0.1° | 0.4° |
| C11 | C10 | C9 | H7 | 180.0° | 179.6° |
| C11 | C10 | C9 | C8 | 180.0° | 179.7° |
| N3 | C9 | C10 | C8 | 179.9° | 179.9° |
| N3 | C9 | C8 | H5 | 7.9° | 34.9° |
| N3 | C9 | C8 | H6 | 111.3° | 155.0° |
| N3 | C9 | C10 | H7 | 179.9° | 179.9° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 1.3° | 0.0° |
| C4 | C5 | C6 | C7 | 1.2° | 0.1° |
| C4 | C5 | C6 | H3 | 178.8° | 180.0° |
| C5 | C4 | C3 | H15 | 178.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | C2 | H15 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 1.6° | 0.0° |
| C4 | C3 | C2 | N | 177.0° | 180.0° |
| C10 | C9 | N3 | H1 | 179.5° | 179.9° |
| C10 | C9 | C8 | H5 | 172.0° | 145.0° |
| C10 | C9 | C8 | H6 | 68.8° | 24.9° |
| C9 | C10 | C11 | H14 | 179.7° | 179.9° |
| C8 | C9 | N3 | H1 | 0.4° | 0.2° |
| C9 | C8 | H5 | H6 | 118.8° | 120.1° |
| C8 | C9 | C10 | H7 | 0.0° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.8° | 0.1° |
| C6 | C5 | C4 | H2 | 179.9° | 179.7° |
| C5 | C6 | C7 | H4 | 179.2° | 179.9° |
| C3 | C2 | C7 | C6 | 0.6° | 0.0° |
| C3 | C2 | C7 | N | 178.6° | 180.0° |
| C3 | C2 | N | C | 1.0° | 174.7° |
| C3 | C2 | N | C1 | 172.1° | 5.2° |
| C2 | C3 | C4 | H2 | 178.7° | 179.7° |
| C3 | C2 | C7 | H4 | 179.5° | 180.0° |
| C6 | C7 | C2 | H4 | 180.0° | 180.0° |
| C6 | C7 | C2 | N | 178.0° | 180.0° |
| C7 | C2 | N | C | 179.6° | 5.3° |
| C7 | C2 | N | C1 | 9.3° | 174.8° |
| C2 | C7 | C6 | H3 | 179.2° | 180.0° |
| C7 | C2 | C3 | H15 | 178.4° | 180.0° |
| C2 | N | C | C1 | 171.6° | 179.9° |
| N | C2 | C7 | H4 | 1.9° | 0.0° |
| N | C2 | C3 | H15 | 3.0° | 0.0° |
| C2 | N | C1 | H16 | 180.0° | 90.1° |
| C2 | N | C1 | H17 | 60.0° | 150.0° |
| C2 | N | C1 | H18 | 60.0° | 29.9° |
| C2 | N | C | H19 | 180.0° | 5.2° |
| C2 | N | C | H20 | 60.0° | 114.8° |
| C2 | N | C | H21 | 60.0° | 125.2° |
| C | N | C1 | H16 | 8.5° | 90.0° |
| C | N | C1 | H17 | 128.5° | 29.9° |
| C | N | C1 | H18 | 111.5° | 150.0° |
| N | C | H19 | H20 | 120.0° | 120.0° |
| N | C | H19 | H21 | 120.0° | 120.0° |
| N | C | H20 | H21 | 120.0° | 120.0° |
| N | C1 | H16 | H17 | 120.0° | 120.0° |
| N | C1 | H16 | H18 | 120.0° | 120.0° |
| N | C1 | H17 | H18 | 120.0° | 120.1° |
| C1 | N | C | H19 | 8.5° | 174.9° |
| C1 | N | C | H20 | 111.6° | 65.1° |
| C1 | N | C | H21 | 128.5° | 54.9° |
| H2 | C4 | C3 | H15 | 1.3° | 0.3° |
| H3 | C6 | C7 | H4 | 0.8° | 0.0° |
| H7 | C10 | C11 | H14 | 0.3° | 0.2° |
| H10 | C15 | C16 | H13 | 0.9° | 0.2° |
| H11 | C17 | C18 | H12 | 0.4° | 0.0° |
| H11 | C17 | C16 | H13 | 0.4° | 0.0° |
| H16 | C1 | H17 | H18 | 120.0° | 119.9° |
| H19 | C | H20 | H21 | 120.0° | 120.1° |
