OYB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.34Å | Aromatic |
| N17 | C1 | sing | 1.39Å | 1.39Å | |
| N17 | C18 | sing | 1.46Å | 1.47Å | |
| C4 | N8 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| N8 | N13 | doub | 1.29Å | 1.29Å | Aromatic |
| C20 | C18 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C18 | C24 | sing | 1.53Å | 1.54Å | |
| N6 | C5 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.53Å | 1.54Å | |
| N13 | N7 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| N7 | C9 | sing | 1.40Å | 1.42Å | |
| C22 | C23 | sing | 1.53Å | 1.54Å | |
| C22 | N25 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | O16 | sing | 1.36Å | 1.37Å | |
| O16 | C19 | sing | 1.43Å | 1.43Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| N25 | H16 | sing | 1.01Å | 1.00Å | |
| N25 | H17 | sing | 1.01Å | 1.00Å | |
| N17 | H19 | sing | 0.97Å | 1.00Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C3 | C4 | 119.1° | 118.8° |
| C3 | N2 | C1 | 121.8° | 121.3° |
| N2 | C3 | H1 | 120.4° | 120.6° |
| C3 | C4 | N8 | 133.8° | 134.2° |
| C3 | C4 | C5 | 118.1° | 118.2° |
| C4 | C3 | H1 | 120.4° | 120.6° |
| N2 | C1 | N17 | 117.1° | 118.9° |
| N2 | C1 | N6 | 121.3° | 122.2° |
| C1 | N17 | C18 | 125.1° | 120.0° |
| N17 | C1 | N6 | 121.6° | 118.9° |
| C1 | N17 | H19 | 105.4° | 120.0° |
| N17 | C18 | C20 | 108.6° | 109.5° |
| N17 | C18 | C24 | 110.3° | 109.5° |
| C18 | N17 | H19 | 105.4° | 120.0° |
| N17 | C18 | H20 | 109.7° | 109.5° |
| N8 | C4 | C5 | 108.1° | 107.7° |
| C4 | N8 | N13 | 109.7° | 110.1° |
| C4 | C5 | N6 | 118.7° | 119.2° |
| C4 | C5 | N7 | 105.8° | 106.1° |
| C1 | N6 | C5 | 121.0° | 120.4° |
| N8 | N13 | N7 | 110.5° | 109.5° |
| C18 | C20 | C21 | 111.6° | 109.5° |
| C20 | C18 | C24 | 110.7° | 109.5° |
| C18 | C20 | H9 | 108.9° | 109.4° |
| C18 | C20 | H10 | 108.9° | 109.4° |
| C20 | C18 | H20 | 108.8° | 109.4° |
| C20 | C21 | C22 | 110.0° | 109.5° |
| C21 | C20 | H9 | 108.9° | 109.5° |
| C21 | C20 | H10 | 109.0° | 109.5° |
| C20 | C21 | H11 | 109.3° | 109.5° |
| C20 | C21 | H12 | 109.3° | 109.4° |
| C18 | C24 | C23 | 111.4° | 109.5° |
| C18 | C24 | H14 | 109.0° | 109.4° |
| C18 | C24 | H15 | 109.0° | 109.5° |
| C24 | C18 | H20 | 108.8° | 109.5° |
| N6 | C5 | N7 | 135.5° | 134.8° |
| C5 | N7 | N13 | 106.0° | 106.7° |
| C5 | N7 | C9 | 128.5° | 126.7° |
| C24 | C23 | C22 | 110.9° | 109.5° |
| C23 | C24 | H14 | 109.0° | 109.5° |
| C23 | C24 | H15 | 109.0° | 109.5° |
| C24 | C23 | H21 | 109.1° | 109.5° |
| C24 | C23 | H22 | 109.1° | 109.5° |
| N13 | N7 | C9 | 125.5° | 126.6° |
| C21 | C22 | C23 | 109.9° | 109.5° |
| C21 | C22 | N25 | 110.3° | 109.5° |
| C22 | C21 | H11 | 109.3° | 109.4° |
| C22 | C21 | H12 | 109.3° | 109.5° |
| C21 | C22 | H13 | 108.5° | 109.5° |
| N7 | C9 | C10 | 118.9° | 120.0° |
| N7 | C9 | C12 | 122.0° | 120.0° |
| C23 | C22 | N25 | 110.4° | 109.5° |
| C23 | C22 | H13 | 108.4° | 109.4° |
| C22 | C23 | H21 | 109.1° | 109.5° |
| C22 | C23 | H22 | 109.1° | 109.5° |
| N25 | C22 | H13 | 109.3° | 109.5° |
| C22 | N25 | H16 | 109.5° | 111.0° |
| C22 | N25 | H17 | 109.4° | 111.0° |
| C10 | C9 | C12 | 119.1° | 120.0° |
| C9 | C10 | C15 | 120.6° | 119.9° |
| C9 | C10 | H2 | 119.7° | 120.0° |
| C9 | C12 | C11 | 120.5° | 120.0° |
| C9 | C12 | H4 | 119.8° | 119.9° |
| C10 | C15 | C14 | 120.1° | 120.0° |
| C15 | C10 | H2 | 119.7° | 120.1° |
| C10 | C15 | H5 | 120.0° | 120.0° |
| C12 | C11 | C14 | 120.1° | 120.0° |
| C12 | C11 | H3 | 120.0° | 120.0° |
| C11 | C12 | H4 | 119.7° | 120.0° |
| C15 | C14 | C11 | 119.6° | 120.1° |
| C15 | C14 | O16 | 120.1° | 120.0° |
| C14 | C15 | H5 | 119.9° | 120.0° |
| C11 | C14 | O16 | 120.2° | 119.9° |
| C14 | C11 | H3 | 119.9° | 120.0° |
| C14 | O16 | C19 | 120.0° | 117.0° |
| O16 | C19 | H6 | 109.5° | 109.5° |
| O16 | C19 | H7 | 109.5° | 109.5° |
| O16 | C19 | H8 | 109.5° | 109.5° |
| H6 | C19 | H7 | 109.4° | 109.4° |
| H6 | C19 | H8 | 109.5° | 109.4° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.4° | 109.5° |
| H11 | C21 | H12 | 109.4° | 109.5° |
| H14 | C24 | H15 | 109.5° | 109.5° |
| H16 | N25 | H17 | 109.5° | 111.0° |
| H21 | C23 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C3 | N2 | C1 | N17 | 179.7° | 179.7° |
| N2 | C3 | C4 | N8 | 179.6° | 180.0° |
| N2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | N2 | C1 | N6 | 1.8° | 0.0° |
| C4 | C3 | N2 | C1 | 1.5° | 0.0° |
| C3 | C4 | N8 | C5 | 179.7° | 179.9° |
| C3 | C4 | N8 | N13 | 179.6° | 180.0° |
| C3 | C4 | C5 | N6 | 0.1° | 0.0° |
| C3 | C4 | C5 | N7 | 179.4° | 180.0° |
| N2 | C1 | N17 | N6 | 178.5° | 179.7° |
| N2 | C1 | N17 | C18 | 160.6° | 0.3° |
| N2 | C1 | N6 | C5 | 1.2° | 0.1° |
| C1 | N2 | C3 | H1 | 178.6° | 180.0° |
| N2 | C1 | N17 | H19 | 77.3° | 179.7° |
| C1 | N17 | C18 | H19 | 122.1° | 179.9° |
| C1 | N17 | C18 | C20 | 159.5° | 155.0° |
| C1 | N17 | C18 | C24 | 79.0° | 85.0° |
| N17 | C1 | N6 | C5 | 179.6° | 179.7° |
| C1 | N17 | C18 | H20 | 40.8° | 35.1° |
| C18 | N17 | C1 | N6 | 20.9° | 180.0° |
| N17 | C18 | C20 | C24 | 121.2° | 120.0° |
| N17 | C18 | C20 | H20 | 119.3° | 120.0° |
| N17 | C18 | C20 | C21 | 176.4° | 180.0° |
| N17 | C18 | C24 | H20 | 120.3° | 120.1° |
| N17 | C18 | C24 | C23 | 174.2° | 180.0° |
| N17 | C18 | C20 | H9 | 63.3° | 60.0° |
| N17 | C18 | C20 | H10 | 56.0° | 60.0° |
| N17 | C18 | C24 | H14 | 54.0° | 60.0° |
| N17 | C18 | C24 | H15 | 65.5° | 60.0° |
| N8 | C4 | C5 | N6 | 179.9° | 180.0° |
| N8 | C4 | C5 | N7 | 0.4° | 0.0° |
| C4 | N8 | N13 | N7 | 0.2° | 0.1° |
| N8 | C4 | C3 | H1 | 0.3° | 0.1° |
| C4 | C5 | N6 | C1 | 0.3° | 0.0° |
| C5 | C4 | N8 | N13 | 0.1° | 0.0° |
| C4 | C5 | N6 | N7 | 179.3° | 180.0° |
| C4 | C5 | N7 | N13 | 0.5° | 0.0° |
| C4 | C5 | N7 | C9 | 178.2° | 179.9° |
| C5 | C4 | C3 | H1 | 179.4° | 180.0° |
| C1 | N6 | C5 | N7 | 178.9° | 180.0° |
| N6 | C1 | N17 | H19 | 101.2° | 0.0° |
| N8 | N13 | N7 | C5 | 0.5° | 0.0° |
| N8 | N13 | N7 | C9 | 178.3° | 180.0° |
| C18 | C20 | C21 | H9 | 120.3° | 120.0° |
| C18 | C20 | C21 | H10 | 120.3° | 120.0° |
| C20 | C18 | C24 | H20 | 119.4° | 119.9° |
| C20 | C18 | C24 | C23 | 54.0° | 60.0° |
| C18 | C20 | C21 | C22 | 57.7° | 60.0° |
| C18 | C20 | H9 | H10 | 119.0° | 119.9° |
| C18 | C20 | C21 | H11 | 62.4° | 60.0° |
| C18 | C20 | C21 | H12 | 177.8° | 180.0° |
| C20 | C18 | C24 | H14 | 66.3° | 60.0° |
| C20 | C18 | C24 | H15 | 174.3° | 180.0° |
| C20 | C18 | N17 | H19 | 37.4° | 24.9° |
| C21 | C20 | C18 | C24 | 55.1° | 60.0° |
| C20 | C21 | C22 | H11 | 120.1° | 120.1° |
| C20 | C21 | C22 | H12 | 120.1° | 120.0° |
| C20 | C21 | C22 | C23 | 58.7° | 60.0° |
| C20 | C21 | C22 | N25 | 179.4° | 180.0° |
| C21 | C20 | H9 | H10 | 119.0° | 120.0° |
| C20 | C21 | H11 | H12 | 119.7° | 120.0° |
| C20 | C21 | C22 | H13 | 59.7° | 59.9° |
| C21 | C20 | C18 | H20 | 64.3° | 60.0° |
| C18 | C24 | C23 | H14 | 120.3° | 120.0° |
| C18 | C24 | C23 | H15 | 120.3° | 120.0° |
| C18 | C24 | C23 | C22 | 56.1° | 60.0° |
| C24 | C18 | C20 | H9 | 175.5° | 60.1° |
| C24 | C18 | C20 | H10 | 65.2° | 180.0° |
| C18 | C24 | H14 | H15 | 119.1° | 120.0° |
| C24 | C18 | N17 | H19 | 158.8° | 95.0° |
| C18 | C24 | C23 | H21 | 176.3° | 60.0° |
| C18 | C24 | C23 | H22 | 64.1° | 180.0° |
| N6 | C5 | N7 | N13 | 179.8° | 180.0° |
| N6 | C5 | N7 | C9 | 2.4° | 0.1° |
| C5 | N7 | N13 | C9 | 177.8° | 179.9° |
| C5 | N7 | C9 | C10 | 152.6° | 145.0° |
| C5 | N7 | C9 | C12 | 26.6° | 35.2° |
| C24 | C23 | C22 | C21 | 58.2° | 60.0° |
| C24 | C23 | C22 | H21 | 120.2° | 120.0° |
| C24 | C23 | C22 | H22 | 120.2° | 120.0° |
| C24 | C23 | C22 | N25 | 180.0° | 180.0° |
| C24 | C23 | C22 | H13 | 60.2° | 60.0° |
| C23 | C24 | H14 | H15 | 119.1° | 120.0° |
| C23 | C24 | C18 | H20 | 65.4° | 60.0° |
| C24 | C23 | H21 | H22 | 119.3° | 120.0° |
| N13 | N7 | C9 | C10 | 24.7° | 35.1° |
| N13 | N7 | C9 | C12 | 156.1° | 144.7° |
| C21 | C22 | C23 | N25 | 121.8° | 120.0° |
| C21 | C22 | C23 | H13 | 118.4° | 120.0° |
| C21 | C22 | N25 | H13 | 119.2° | 120.0° |
| C22 | C21 | C20 | H9 | 178.1° | 60.0° |
| C22 | C21 | C20 | H10 | 62.6° | 180.0° |
| C22 | C21 | H11 | H12 | 119.7° | 120.0° |
| C21 | C22 | N25 | H16 | 180.0° | 180.0° |
| C21 | C22 | N25 | H17 | 60.0° | 56.0° |
| C21 | C22 | C23 | H21 | 178.4° | 60.1° |
| C21 | C22 | C23 | H22 | 62.1° | 180.0° |
| N7 | C9 | C10 | C12 | 179.2° | 179.8° |
| N7 | C9 | C10 | C15 | 179.5° | 179.8° |
| N7 | C9 | C12 | C11 | 178.7° | 179.8° |
| N7 | C9 | C10 | H2 | 0.5° | 0.2° |
| N7 | C9 | C12 | H4 | 1.3° | 0.2° |
| C23 | C22 | N25 | H13 | 119.2° | 120.0° |
| C23 | C22 | C21 | H11 | 61.4° | 60.1° |
| C23 | C22 | C21 | H12 | 178.8° | 180.0° |
| C22 | C23 | C24 | H14 | 64.2° | 60.0° |
| C22 | C23 | C24 | H15 | 176.4° | 180.0° |
| C23 | C22 | N25 | H16 | 58.3° | 60.0° |
| C23 | C22 | N25 | H17 | 61.6° | 64.0° |
| C22 | C23 | H21 | H22 | 119.3° | 119.9° |
| N25 | C22 | C21 | H11 | 60.5° | 60.0° |
| N25 | C22 | C21 | H12 | 59.3° | 60.0° |
| C22 | N25 | H16 | H17 | 120.0° | 124.0° |
| N25 | C22 | C23 | H21 | 59.8° | 60.0° |
| N25 | C22 | C23 | H22 | 59.8° | 60.0° |
| C9 | C10 | C15 | H2 | 180.0° | 180.0° |
| C10 | C9 | C12 | C11 | 0.4° | 0.0° |
| C9 | C10 | C15 | C14 | 0.2° | 0.0° |
| C10 | C9 | C12 | H4 | 179.5° | 180.0° |
| C9 | C10 | C15 | H5 | 179.8° | 180.0° |
| C12 | C9 | C10 | C15 | 0.3° | 0.0° |
| C9 | C12 | C11 | H4 | 180.0° | 180.0° |
| C9 | C12 | C11 | C14 | 1.7° | 0.0° |
| C12 | C9 | C10 | H2 | 179.7° | 180.0° |
| C9 | C12 | C11 | H3 | 178.3° | 180.0° |
| C10 | C15 | C14 | H5 | 180.0° | 180.0° |
| C10 | C15 | C14 | C11 | 1.5° | 0.1° |
| C10 | C15 | C14 | O16 | 178.3° | 179.9° |
| C12 | C11 | C14 | C15 | 2.3° | 0.1° |
| C12 | C11 | C14 | H3 | 180.0° | 179.9° |
| C12 | C11 | C14 | O16 | 179.1° | 179.9° |
| C15 | C14 | C11 | O16 | 176.8° | 180.0° |
| C15 | C14 | O16 | C19 | 87.2° | 0.1° |
| C14 | C15 | C10 | H2 | 179.8° | 180.0° |
| C15 | C14 | C11 | H3 | 177.8° | 180.0° |
| C11 | C14 | O16 | C19 | 96.0° | 180.0° |
| C14 | C11 | C12 | H4 | 178.2° | 180.0° |
| C11 | C14 | C15 | H5 | 178.5° | 180.0° |
| O16 | C14 | C11 | H3 | 0.9° | 0.0° |
| O16 | C14 | C15 | H5 | 1.7° | 0.0° |
| C14 | O16 | C19 | H6 | 180.0° | 180.0° |
| C14 | O16 | C19 | H7 | 60.0° | 60.0° |
| C14 | O16 | C19 | H8 | 60.0° | 60.1° |
| O16 | C19 | H6 | H7 | 120.0° | 120.0° |
| O16 | C19 | H6 | H8 | 120.0° | 120.0° |
| O16 | C19 | H7 | H8 | 120.0° | 120.0° |
| H2 | C10 | C15 | H5 | 0.2° | 0.0° |
| H3 | C11 | C12 | H4 | 1.8° | 0.1° |
| H6 | C19 | H7 | H8 | 120.0° | 120.0° |
| H9 | C20 | C21 | H11 | 58.0° | 180.0° |
| H9 | C20 | C21 | H12 | 61.8° | 60.0° |
| H9 | C20 | C18 | H20 | 56.0° | 180.0° |
| H10 | C20 | C21 | H11 | 177.3° | 60.0° |
| H10 | C20 | C21 | H12 | 57.5° | 60.0° |
| H10 | C20 | C18 | H20 | 175.3° | 60.0° |
| H11 | C21 | C22 | H13 | 179.8° | 180.0° |
| H12 | C21 | C22 | H13 | 60.4° | 60.0° |
| H13 | C22 | N25 | H16 | 60.9° | 60.0° |
| H13 | C22 | N25 | H17 | 179.2° | 176.0° |
| H13 | C22 | C23 | H21 | 60.0° | 180.0° |
| H13 | C22 | C23 | H22 | 179.5° | 60.0° |
| H14 | C24 | C18 | H20 | 174.3° | 180.0° |
| H14 | C24 | C23 | H21 | 56.0° | 180.0° |
| H14 | C24 | C23 | H22 | 175.5° | 60.0° |
| H15 | C24 | C18 | H20 | 54.9° | 60.1° |
| H15 | C24 | C23 | H21 | 63.4° | 60.0° |
| H15 | C24 | C23 | H22 | 56.1° | 60.0° |
| H19 | N17 | C18 | H20 | 81.4° | 144.9° |
