BOD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | N2 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | N3 | sing | 1.47Å | 1.47Å | |
| C9 | N2 | sing | 1.40Å | 1.41Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C11 | sing | 1.47Å | 1.45Å | |
| C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C3 | sing | 1.48Å | 1.39Å | |
| N6 | C18 | sing | 1.39Å | 1.36Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C15 | sing | 1.40Å | 1.40Å | |
| N3 | C12 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| N5 | C17 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| C1 | O | sing | 1.35Å | 1.37Å | |
| C17 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C17 | N7 | sing | 1.39Å | 1.35Å | |
| O | C | sing | 1.43Å | 1.44Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| N7 | H10 | sing | 0.97Å | 1.00Å | |
| N7 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 119.2° | 120.3° |
| C7 | C8 | C9 | 120.7° | 120.2° |
| C7 | C8 | H8 | 119.6° | 119.9° |
| C8 | C7 | H18 | 120.4° | 119.9° |
| C7 | C6 | C5 | 121.1° | 120.0° |
| C7 | C6 | H9 | 119.5° | 120.1° |
| C6 | C7 | H18 | 120.4° | 119.9° |
| C8 | C9 | N2 | 118.0° | 120.0° |
| C8 | C9 | C10 | 120.0° | 120.0° |
| C9 | C8 | H8 | 119.7° | 119.9° |
| C13 | C14 | N2 | 108.7° | 109.3° |
| C14 | C13 | N3 | 114.6° | 109.4° |
| C14 | C13 | H6 | 108.2° | 109.5° |
| C14 | C13 | H7 | 108.2° | 109.6° |
| C13 | C14 | H16 | 109.7° | 109.5° |
| C13 | C14 | H17 | 109.7° | 109.5° |
| C14 | N2 | C9 | 120.9° | 110.9° |
| C14 | N2 | C11 | 117.5° | 110.9° |
| N2 | C14 | H16 | 109.7° | 109.5° |
| N2 | C14 | H17 | 109.7° | 109.5° |
| C6 | C5 | C10 | 119.6° | 119.8° |
| C6 | C5 | C3 | 117.5° | 120.1° |
| C5 | C6 | H9 | 119.5° | 119.9° |
| C13 | N3 | C15 | 118.4° | 111.0° |
| C13 | N3 | C12 | 125.6° | 110.9° |
| N3 | C13 | H6 | 108.2° | 109.5° |
| N3 | C13 | H7 | 108.2° | 109.5° |
| N2 | C9 | C10 | 122.0° | 120.0° |
| C9 | N2 | C11 | 121.7° | 111.0° |
| C9 | C10 | C5 | 119.5° | 119.8° |
| C9 | C10 | H19 | 120.3° | 120.1° |
| N2 | C11 | C12 | 102.2° | 109.4° |
| N2 | C11 | H4 | 111.3° | 109.5° |
| N2 | C11 | H5 | 111.3° | 109.5° |
| C10 | C5 | C3 | 123.0° | 120.1° |
| C5 | C10 | H19 | 120.3° | 120.1° |
| C5 | C3 | C2 | 119.2° | 120.9° |
| C5 | C3 | C4 | 122.2° | 120.9° |
| N6 | C18 | C15 | 122.6° | 120.5° |
| N6 | C18 | N5 | 118.1° | 120.5° |
| C18 | N6 | H14 | 109.5° | 120.0° |
| C18 | N6 | H15 | 109.5° | 120.0° |
| C3 | C2 | N | 120.5° | 119.0° |
| C2 | C3 | C4 | 118.6° | 118.3° |
| C3 | C2 | H13 | 119.8° | 120.5° |
| C2 | N | C1 | 119.7° | 120.9° |
| N | C2 | H13 | 119.7° | 120.5° |
| C15 | N3 | C12 | 116.1° | 111.0° |
| N3 | C15 | C18 | 122.4° | 120.8° |
| N3 | C15 | C16 | 119.1° | 120.8° |
| N3 | C12 | C11 | 110.3° | 109.4° |
| N3 | C12 | H2 | 109.3° | 109.5° |
| N3 | C12 | H3 | 109.2° | 109.5° |
| C11 | C12 | H2 | 109.3° | 109.5° |
| C11 | C12 | H3 | 109.3° | 109.5° |
| C12 | C11 | H4 | 111.3° | 109.5° |
| C12 | C11 | H5 | 111.2° | 109.4° |
| C3 | C4 | N1 | 119.2° | 119.0° |
| C3 | C4 | H12 | 120.4° | 120.5° |
| C15 | C18 | N5 | 119.3° | 119.0° |
| C18 | C15 | C16 | 118.4° | 118.4° |
| C18 | N5 | C17 | 120.8° | 120.7° |
| C15 | C16 | N4 | 120.3° | 119.2° |
| C15 | C16 | H1 | 119.9° | 120.5° |
| N | C1 | N1 | 121.1° | 121.9° |
| N | C1 | O | 118.3° | 119.1° |
| N5 | C17 | N4 | 120.7° | 121.8° |
| N5 | C17 | N7 | 119.7° | 119.1° |
| C4 | N1 | C1 | 120.9° | 120.9° |
| N1 | C4 | H12 | 120.4° | 120.5° |
| C16 | N4 | C17 | 120.4° | 121.0° |
| N4 | C16 | H1 | 119.8° | 120.4° |
| N1 | C1 | O | 120.6° | 119.0° |
| C1 | O | C | 121.7° | 117.0° |
| N4 | C17 | N7 | 119.6° | 119.1° |
| C17 | N7 | H10 | 109.5° | 120.0° |
| C17 | N7 | H11 | 109.5° | 120.0° |
| O | C | H20 | 109.5° | 109.4° |
| O | C | H21 | 109.5° | 109.4° |
| O | C | H22 | 109.5° | 109.4° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H10 | N7 | H11 | 109.5° | 120.0° |
| H14 | N6 | H15 | 109.5° | 120.0° |
| H16 | C14 | H17 | 109.4° | 109.5° |
| H20 | C | H21 | 109.5° | 109.5° |
| H20 | C | H22 | 109.4° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H18 | 180.0° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.2° |
| C7 | C8 | C9 | N2 | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.2° |
| C8 | C7 | C6 | H9 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.0° |
| C7 | C6 | C5 | H9 | 180.0° | 179.8° |
| C7 | C6 | C5 | C10 | 0.5° | 0.2° |
| C7 | C6 | C5 | C3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 179.4° | 180.0° |
| C8 | C9 | N2 | C14 | 0.1° | 0.2° |
| C8 | C9 | N2 | C10 | 179.9° | 179.8° |
| C8 | C9 | N2 | C11 | 179.9° | 124.0° |
| C8 | C9 | C10 | C5 | 0.1° | 0.3° |
| C9 | C8 | C7 | H18 | 179.4° | 179.9° |
| C8 | C9 | C10 | H19 | 179.9° | 179.8° |
| C13 | C14 | N2 | H16 | 119.9° | 119.9° |
| C13 | C14 | N2 | H17 | 119.9° | 119.9° |
| C14 | C13 | N3 | H6 | 120.8° | 120.0° |
| C14 | C13 | N3 | H7 | 120.8° | 120.0° |
| C13 | C14 | N2 | C9 | 129.5° | 176.8° |
| C13 | C14 | N2 | C11 | 50.4° | 59.3° |
| C14 | C13 | N3 | C15 | 161.8° | 176.8° |
| C14 | C13 | N3 | C12 | 18.0° | 59.3° |
| C14 | C13 | H6 | H7 | 117.7° | 120.1° |
| C13 | C14 | H16 | H17 | 120.4° | 120.1° |
| N2 | C14 | C13 | N3 | 0.7° | 58.4° |
| C14 | N2 | C9 | C11 | 179.8° | 123.8° |
| C14 | N2 | C9 | C10 | 179.9° | 180.0° |
| C14 | N2 | C11 | C12 | 76.9° | 59.4° |
| C14 | N2 | C11 | H4 | 164.2° | 60.6° |
| C14 | N2 | C11 | H5 | 41.8° | 179.3° |
| N2 | C14 | C13 | H6 | 121.5° | 61.6° |
| N2 | C14 | C13 | H7 | 120.0° | 178.4° |
| N2 | C14 | H16 | H17 | 120.3° | 120.1° |
| C6 | C5 | C10 | C9 | 0.4° | 0.0° |
| C6 | C5 | C10 | C3 | 179.5° | 179.8° |
| C6 | C5 | C3 | C2 | 0.6° | 0.0° |
| C6 | C5 | C3 | C4 | 179.6° | 180.0° |
| C5 | C6 | C7 | H18 | 179.9° | 179.7° |
| C6 | C5 | C10 | H19 | 179.5° | 179.9° |
| C13 | N3 | C15 | C12 | 179.9° | 123.8° |
| C13 | N3 | C12 | C11 | 8.6° | 59.3° |
| C13 | N3 | C15 | C18 | 42.3° | 120.0° |
| C13 | N3 | C15 | C16 | 137.8° | 59.9° |
| C13 | N3 | C12 | H2 | 128.8° | 60.6° |
| C13 | N3 | C12 | H3 | 111.5° | 179.3° |
| N3 | C13 | H6 | H7 | 117.6° | 120.0° |
| N3 | C13 | C14 | H16 | 120.6° | 178.3° |
| N3 | C13 | C14 | H17 | 119.1° | 61.6° |
| N2 | C9 | C10 | C5 | 180.0° | 180.0° |
| C9 | N2 | C11 | C12 | 102.9° | 176.8° |
| C9 | N2 | C11 | H4 | 15.9° | 63.2° |
| C9 | N2 | C11 | H5 | 138.3° | 56.9° |
| N2 | C9 | C8 | H8 | 0.5° | 0.0° |
| C9 | N2 | C14 | H16 | 9.6° | 56.9° |
| C9 | N2 | C14 | H17 | 110.6° | 63.3° |
| N2 | C9 | C10 | H19 | 0.0° | 0.1° |
| C10 | C9 | N2 | C11 | 0.0° | 56.2° |
| C9 | C10 | C5 | H19 | 180.0° | 179.9° |
| C9 | C10 | C5 | C3 | 179.9° | 179.8° |
| C10 | C9 | C8 | H8 | 179.4° | 179.7° |
| N2 | C11 | C12 | N3 | 49.3° | 58.4° |
| N2 | C11 | C12 | H4 | 118.8° | 120.0° |
| N2 | C11 | C12 | H5 | 118.8° | 120.0° |
| N2 | C11 | C12 | H2 | 169.5° | 61.5° |
| N2 | C11 | C12 | H3 | 70.8° | 178.4° |
| N2 | C11 | H4 | H5 | 123.4° | 120.1° |
| C11 | N2 | C14 | H16 | 170.3° | 179.3° |
| C11 | N2 | C14 | H17 | 69.5° | 60.6° |
| C10 | C5 | C3 | C2 | 179.9° | 179.8° |
| C10 | C5 | C3 | C4 | 0.1° | 0.2° |
| C10 | C5 | C6 | H9 | 179.5° | 180.0° |
| C5 | C3 | C2 | C4 | 179.8° | 180.0° |
| C5 | C3 | C2 | N | 179.9° | 179.5° |
| C5 | C3 | C4 | N1 | 180.0° | 180.0° |
| C3 | C5 | C6 | H9 | 0.0° | 0.2° |
| C5 | C3 | C4 | H12 | 0.0° | 0.3° |
| C5 | C3 | C2 | H13 | 0.1° | 0.0° |
| C3 | C5 | C10 | H19 | 0.1° | 0.1° |
| N6 | C18 | C15 | N3 | 0.2° | 0.3° |
| N6 | C18 | C15 | N5 | 179.8° | 179.7° |
| N6 | C18 | C15 | C16 | 179.9° | 179.8° |
| N6 | C18 | N5 | C17 | 180.0° | 179.7° |
| C18 | N6 | H14 | H15 | 120.0° | 180.0° |
| C3 | C2 | N | H13 | 180.0° | 179.6° |
| C3 | C2 | N | C1 | 0.2° | 0.8° |
| C2 | C3 | C4 | N1 | 0.2° | 0.1° |
| C2 | C3 | C4 | H12 | 179.8° | 179.7° |
| N | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | N | C1 | N1 | 0.0° | 0.5° |
| C2 | N | C1 | O | 179.9° | 180.0° |
| C15 | N3 | C12 | C11 | 171.5° | 176.8° |
| N3 | C15 | C18 | C16 | 179.9° | 179.9° |
| N3 | C15 | C18 | N5 | 180.0° | 180.0° |
| N3 | C15 | C16 | N4 | 179.8° | 180.0° |
| N3 | C15 | C16 | H1 | 0.2° | 0.1° |
| C15 | N3 | C12 | H2 | 51.4° | 63.3° |
| C15 | N3 | C12 | H3 | 68.4° | 56.8° |
| C15 | N3 | C13 | H6 | 77.4° | 63.2° |
| C15 | N3 | C13 | H7 | 41.1° | 56.8° |
| N3 | C12 | C11 | H2 | 120.1° | 119.9° |
| N3 | C12 | C11 | H3 | 120.1° | 120.0° |
| C12 | N3 | C15 | C18 | 137.9° | 116.2° |
| C12 | N3 | C15 | C16 | 42.1° | 63.9° |
| N3 | C12 | H2 | H3 | 119.6° | 120.1° |
| N3 | C12 | C11 | H4 | 168.2° | 61.6° |
| N3 | C12 | C11 | H5 | 69.5° | 178.4° |
| C12 | N3 | C13 | H6 | 102.8° | 60.7° |
| C12 | N3 | C13 | H7 | 138.8° | 179.4° |
| C11 | C12 | H2 | H3 | 119.7° | 120.1° |
| C12 | C11 | H4 | H5 | 123.4° | 120.0° |
| C3 | C4 | N1 | H12 | 180.0° | 179.6° |
| C3 | C4 | N1 | C1 | 0.0° | 0.3° |
| C4 | C3 | C2 | H13 | 179.7° | 180.0° |
| C15 | C18 | N5 | C17 | 0.3° | 0.0° |
| C18 | C15 | C16 | N4 | 0.1° | 0.1° |
| C18 | C15 | C16 | H1 | 179.9° | 180.0° |
| C15 | C18 | N6 | H14 | 179.8° | 0.0° |
| C15 | C18 | N6 | H15 | 60.2° | 180.0° |
| N5 | C18 | C15 | C16 | 0.1° | 0.0° |
| C18 | N5 | C17 | N4 | 0.2° | 0.0° |
| C18 | N5 | C17 | N7 | 180.0° | 180.0° |
| N5 | C18 | N6 | H14 | 0.0° | 179.8° |
| N5 | C18 | N6 | H15 | 120.0° | 0.3° |
| C15 | C16 | N4 | H1 | 180.0° | 179.9° |
| C15 | C16 | N4 | C17 | 0.2° | 0.0° |
| N | C1 | N1 | C4 | 0.1° | 0.0° |
| N | C1 | N1 | O | 179.9° | 179.4° |
| N | C1 | O | C | 161.0° | 180.0° |
| C1 | N | C2 | H13 | 179.8° | 179.7° |
| N5 | C17 | N4 | C16 | 0.0° | 0.0° |
| N5 | C17 | N4 | N7 | 179.8° | 180.0° |
| N5 | C17 | N7 | H10 | 0.0° | 179.9° |
| N5 | C17 | N7 | H11 | 120.0° | 0.1° |
| C4 | N1 | C1 | O | 180.0° | 179.4° |
| C16 | N4 | C17 | N7 | 179.8° | 180.0° |
| N1 | C1 | O | C | 19.2° | 0.5° |
| C1 | N1 | C4 | H12 | 180.0° | 180.0° |
| C1 | O | C | H20 | 180.0° | 180.0° |
| C1 | O | C | H21 | 60.0° | 60.0° |
| C1 | O | C | H22 | 60.0° | 60.0° |
| C17 | N4 | C16 | H1 | 179.8° | 180.0° |
| N4 | C17 | N7 | H10 | 179.8° | 0.1° |
| N4 | C17 | N7 | H11 | 59.8° | 179.9° |
| C17 | N7 | H10 | H11 | 120.0° | 179.9° |
| O | C | H20 | H21 | 120.0° | 119.9° |
| O | C | H20 | H22 | 120.0° | 120.0° |
| O | C | H21 | H22 | 120.0° | 120.0° |
| H2 | C12 | C11 | H4 | 71.7° | 178.5° |
| H2 | C12 | C11 | H5 | 50.6° | 58.5° |
| H3 | C12 | C11 | H4 | 48.1° | 58.4° |
| H3 | C12 | C11 | H5 | 170.4° | 61.6° |
| H6 | C13 | C14 | H16 | 118.6° | 58.4° |
| H6 | C13 | C14 | H17 | 1.6° | 178.5° |
| H7 | C13 | C14 | H16 | 0.1° | 61.7° |
| H7 | C13 | C14 | H17 | 120.1° | 58.4° |
| H8 | C8 | C7 | H18 | 0.6° | 0.0° |
| H9 | C6 | C7 | H18 | 0.1° | 0.1° |
| H20 | C | H21 | H22 | 120.0° | 120.1° |
