OWQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| N17 | C1 | sing | 1.38Å | 1.36Å | |
| N17 | C19 | sing | 1.46Å | 1.45Å | |
| C1 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
| C23 | C19 | sing | 1.55Å | 1.52Å | |
| C23 | N22 | sing | 1.49Å | 1.47Å | |
| C26 | N27 | doub | 1.32Å | 1.33Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| N27 | C28 | sing | 1.32Å | 1.33Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.55Å | 1.54Å | |
| C4 | N8 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | N22 | sing | 1.39Å | 1.39Å | |
| C20 | C21 | sing | 1.54Å | 1.54Å | |
| N6 | C5 | sing | 1.33Å | 1.32Å | Aromatic |
| N22 | C21 | sing | 1.48Å | 1.49Å | |
| N8 | N13 | doub | 1.29Å | 1.29Å | Aromatic |
| C5 | N7 | sing | 1.37Å | 1.36Å | Aromatic |
| N13 | N7 | sing | 1.40Å | 1.41Å | Aromatic |
| N7 | C9 | sing | 1.40Å | 1.41Å | |
| C9 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O16 | sing | 1.36Å | 1.37Å | |
| O16 | C18 | sing | 1.43Å | 1.44Å | |
| 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 | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| N17 | H11 | sing | 0.97Å | 1.00Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N2 | C1 | 120.2° | 121.3° |
| N2 | C3 | C4 | 118.7° | 118.7° |
| N2 | C3 | H1 | 120.6° | 120.7° |
| N2 | C1 | N17 | 119.1° | 118.9° |
| N2 | C1 | N6 | 123.5° | 122.2° |
| C3 | C4 | N8 | 134.0° | 134.2° |
| C3 | C4 | C5 | 118.6° | 118.1° |
| C4 | C3 | H1 | 120.7° | 120.6° |
| C1 | N17 | C19 | 116.7° | 120.0° |
| N17 | C1 | N6 | 117.3° | 118.9° |
| C1 | N17 | H11 | 107.6° | 120.0° |
| N17 | C19 | C23 | 109.4° | 110.9° |
| N17 | C19 | C20 | 111.8° | 110.7° |
| N17 | C19 | H6 | 111.8° | 110.6° |
| C19 | N17 | H11 | 107.7° | 120.0° |
| C1 | N6 | C5 | 119.7° | 120.4° |
| C19 | C23 | N22 | 98.0° | 103.2° |
| C23 | C19 | C20 | 102.0° | 102.9° |
| C23 | C19 | H6 | 110.8° | 110.7° |
| C19 | C23 | H15 | 112.3° | 110.7° |
| C19 | C23 | H16 | 112.3° | 110.7° |
| C23 | N22 | C24 | 110.9° | 111.0° |
| C23 | N22 | C21 | 106.3° | 105.8° |
| N22 | C23 | H15 | 112.3° | 110.7° |
| N22 | C23 | H16 | 112.2° | 110.6° |
| N27 | C26 | C25 | 118.9° | 120.9° |
| C26 | N27 | C28 | 125.3° | 121.9° |
| N27 | C26 | H18 | 120.5° | 119.5° |
| C26 | C25 | C24 | 118.6° | 119.1° |
| C26 | C25 | H17 | 120.7° | 120.5° |
| C25 | C26 | H18 | 120.5° | 119.6° |
| N27 | C28 | C29 | 119.0° | 120.8° |
| N27 | C28 | H19 | 120.5° | 119.6° |
| C25 | C24 | C29 | 119.5° | 118.2° |
| C25 | C24 | N22 | 122.1° | 120.9° |
| C24 | C25 | H17 | 120.7° | 120.4° |
| C19 | C20 | C21 | 101.7° | 105.1° |
| C20 | C19 | H6 | 110.6° | 110.7° |
| C19 | C20 | H7 | 111.4° | 110.3° |
| C19 | C20 | H8 | 111.4° | 110.3° |
| N8 | C4 | C5 | 107.4° | 107.7° |
| C4 | N8 | N13 | 109.4° | 110.1° |
| C4 | C5 | N6 | 119.2° | 119.2° |
| C4 | C5 | N7 | 107.1° | 106.0° |
| C28 | C29 | C24 | 118.7° | 119.1° |
| C29 | C28 | H19 | 120.5° | 119.6° |
| C28 | C29 | H20 | 120.6° | 120.4° |
| C29 | C24 | N22 | 118.4° | 120.9° |
| C24 | C29 | H20 | 120.6° | 120.5° |
| C24 | N22 | C21 | 115.9° | 111.0° |
| C20 | C21 | N22 | 105.3° | 107.1° |
| C21 | C20 | H7 | 111.4° | 110.3° |
| C21 | C20 | H8 | 111.4° | 110.3° |
| C20 | C21 | H9 | 110.5° | 109.9° |
| C20 | C21 | H10 | 110.5° | 109.9° |
| N6 | C5 | N7 | 133.7° | 134.8° |
| N22 | C21 | H9 | 110.5° | 109.9° |
| N22 | C21 | H10 | 110.5° | 110.0° |
| N8 | N13 | N7 | 110.9° | 109.5° |
| C5 | N7 | N13 | 105.2° | 106.8° |
| C5 | N7 | C9 | 127.7° | 126.6° |
| N13 | N7 | C9 | 126.8° | 126.6° |
| N7 | C9 | C12 | 123.3° | 120.0° |
| N7 | C9 | C10 | 116.9° | 120.0° |
| C12 | C9 | C10 | 119.6° | 120.0° |
| C9 | C12 | C11 | 119.9° | 120.0° |
| C9 | C12 | H4 | 120.1° | 120.0° |
| C9 | C10 | C15 | 120.3° | 120.0° |
| C9 | C10 | H2 | 119.8° | 120.0° |
| C12 | C11 | C14 | 119.6° | 120.0° |
| C12 | C11 | H3 | 120.2° | 120.0° |
| C11 | C12 | H4 | 120.0° | 120.0° |
| C10 | C15 | C14 | 120.7° | 120.1° |
| C15 | C10 | H2 | 119.9° | 120.0° |
| C10 | C15 | H5 | 119.6° | 120.0° |
| C11 | C14 | C15 | 119.9° | 120.0° |
| C11 | C14 | O16 | 124.1° | 120.0° |
| C14 | C11 | H3 | 120.2° | 120.0° |
| C15 | C14 | O16 | 116.0° | 120.0° |
| C14 | C15 | H5 | 119.6° | 120.0° |
| C14 | O16 | C18 | 121.7° | 117.0° |
| O16 | C18 | H12 | 109.5° | 109.4° |
| O16 | C18 | H13 | 109.5° | 109.5° |
| O16 | C18 | H14 | 109.4° | 109.5° |
| H7 | C20 | H8 | 109.5° | 110.4° |
| H9 | C21 | H10 | 109.4° | 109.9° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H14 | 109.4° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C23 | H16 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | N2 | C1 | N17 | 179.3° | 179.7° |
| C3 | N2 | C1 | N6 | 2.8° | 0.0° |
| N2 | C3 | C4 | N8 | 179.2° | 180.0° |
| N2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C1 | N2 | C3 | C4 | 2.6° | 0.0° |
| N2 | C1 | N17 | N6 | 176.8° | 179.7° |
| N2 | C1 | N17 | C19 | 166.2° | 0.3° |
| N2 | C1 | N6 | C5 | 1.1° | 0.0° |
| C1 | N2 | C3 | H1 | 177.4° | 180.0° |
| N2 | C1 | N17 | H11 | 72.8° | 179.8° |
| C3 | C4 | N8 | C5 | 179.9° | 180.0° |
| C3 | C4 | C5 | N6 | 0.7° | 0.0° |
| C3 | C4 | N8 | N13 | 178.7° | 180.0° |
| C3 | C4 | C5 | N7 | 179.8° | 180.0° |
| C1 | N17 | C19 | H11 | 121.0° | 180.0° |
| C1 | N17 | C19 | C23 | 159.6° | 159.9° |
| C1 | N17 | C19 | C20 | 88.1° | 86.5° |
| N17 | C1 | N6 | C5 | 177.7° | 179.7° |
| C1 | N17 | C19 | H6 | 36.5° | 36.7° |
| C19 | N17 | C1 | N6 | 10.6° | 180.0° |
| N17 | C19 | C23 | C20 | 118.5° | 118.5° |
| N17 | C19 | C23 | H6 | 123.7° | 123.2° |
| N17 | C19 | C23 | N22 | 169.3° | 155.8° |
| N17 | C19 | C20 | H6 | 125.3° | 123.1° |
| N17 | C19 | C20 | C21 | 154.9° | 140.5° |
| N17 | C19 | C20 | H7 | 36.2° | 21.6° |
| N17 | C19 | C20 | H8 | 86.3° | 100.6° |
| N17 | C19 | C23 | H15 | 72.5° | 85.7° |
| N17 | C19 | C23 | H16 | 51.3° | 37.4° |
| C1 | N6 | C5 | C4 | 0.6° | 0.0° |
| C1 | N6 | C5 | N7 | 179.5° | 180.0° |
| N6 | C1 | N17 | H11 | 110.5° | 0.0° |
| C19 | C23 | N22 | H15 | 118.1° | 118.5° |
| C19 | C23 | N22 | H16 | 118.1° | 118.4° |
| C23 | C19 | C20 | H6 | 117.9° | 118.3° |
| C19 | C23 | N22 | C24 | 171.3° | 159.7° |
| C23 | C19 | C20 | C21 | 38.1° | 21.9° |
| C19 | C23 | N22 | C21 | 44.6° | 39.2° |
| C23 | C19 | C20 | H7 | 80.6° | 97.0° |
| C23 | C19 | C20 | H8 | 156.9° | 140.8° |
| C23 | C19 | N17 | H11 | 38.6° | 20.1° |
| C19 | C23 | H15 | H16 | 125.4° | 123.1° |
| C23 | N22 | C24 | C25 | 99.7° | 2.4° |
| N22 | C23 | C19 | C20 | 50.8° | 37.4° |
| C23 | N22 | C24 | C29 | 80.0° | 177.3° |
| C23 | N22 | C24 | C21 | 121.3° | 117.4° |
| C23 | N22 | C21 | C20 | 21.4° | 25.3° |
| N22 | C23 | C19 | H6 | 66.9° | 81.0° |
| C23 | N22 | C21 | H9 | 97.9° | 94.1° |
| C23 | N22 | C21 | H10 | 140.8° | 144.7° |
| N22 | C23 | H15 | H16 | 125.3° | 123.0° |
| N27 | C26 | C25 | H18 | 180.0° | 179.9° |
| N27 | C26 | C25 | C24 | 0.7° | 0.1° |
| C26 | N27 | C28 | C29 | 0.8° | 0.1° |
| N27 | C26 | C25 | H17 | 179.3° | 180.0° |
| C26 | N27 | C28 | H19 | 179.3° | 180.0° |
| C25 | C26 | N27 | C28 | 0.1° | 0.1° |
| C26 | C25 | C24 | H17 | 180.0° | 179.9° |
| C26 | C25 | C24 | C29 | 0.8° | 0.0° |
| C26 | C25 | C24 | N22 | 179.0° | 179.8° |
| N27 | C28 | C29 | H19 | 180.0° | 179.9° |
| N27 | C28 | C29 | C24 | 0.5° | 0.0° |
| C28 | N27 | C26 | H18 | 179.9° | 180.0° |
| N27 | C28 | C29 | H20 | 179.5° | 179.7° |
| C25 | C24 | C29 | C28 | 0.2° | 0.0° |
| C25 | C24 | C29 | N22 | 179.8° | 179.8° |
| C25 | C24 | N22 | C21 | 21.6° | 119.8° |
| C24 | C25 | C26 | H18 | 179.3° | 180.0° |
| C25 | C24 | C29 | H20 | 179.8° | 179.8° |
| C19 | C20 | C21 | H7 | 118.7° | 118.9° |
| C19 | C20 | C21 | H8 | 118.7° | 118.9° |
| C19 | C20 | C21 | N22 | 10.8° | 1.2° |
| C19 | C20 | H7 | H8 | 123.6° | 122.1° |
| C19 | C20 | C21 | H9 | 130.1° | 118.1° |
| C19 | C20 | C21 | H10 | 108.6° | 120.7° |
| C20 | C19 | N17 | H11 | 150.9° | 93.5° |
| C20 | C19 | C23 | H15 | 168.9° | 155.8° |
| C20 | C19 | C23 | H16 | 67.2° | 81.0° |
| N8 | C4 | C5 | N6 | 179.2° | 180.0° |
| N8 | C4 | C5 | N7 | 0.1° | 0.0° |
| C4 | N8 | N13 | N7 | 2.4° | 0.1° |
| N8 | C4 | C3 | H1 | 0.8° | 0.0° |
| C4 | C5 | N6 | N7 | 178.8° | 180.0° |
| C5 | C4 | N8 | N13 | 1.4° | 0.1° |
| C4 | C5 | N7 | N13 | 1.5° | 0.0° |
| C4 | C5 | N7 | C9 | 175.7° | 180.0° |
| C5 | C4 | C3 | H1 | 179.1° | 180.0° |
| C28 | C29 | C24 | H20 | 180.0° | 179.8° |
| C28 | C29 | C24 | N22 | 179.6° | 179.8° |
| C29 | C24 | N22 | C21 | 158.6° | 59.9° |
| C29 | C24 | C25 | H17 | 179.2° | 179.9° |
| C24 | C29 | C28 | H19 | 179.5° | 180.0° |
| C24 | N22 | C21 | C20 | 145.2° | 145.8° |
| C24 | N22 | C21 | H9 | 25.8° | 26.5° |
| C24 | N22 | C21 | H10 | 95.5° | 94.7° |
| C24 | N22 | C23 | H15 | 70.6° | 81.8° |
| C24 | N22 | C23 | H16 | 53.2° | 41.3° |
| N22 | C24 | C25 | H17 | 1.1° | 0.3° |
| N22 | C24 | C29 | H20 | 0.4° | 0.0° |
| C20 | C21 | N22 | H9 | 119.3° | 119.4° |
| C20 | C21 | N22 | H10 | 119.4° | 119.4° |
| C21 | C20 | C19 | H6 | 79.8° | 96.4° |
| C21 | C20 | H7 | H8 | 123.6° | 122.2° |
| C20 | C21 | H9 | H10 | 121.9° | 121.1° |
| N6 | C5 | N7 | N13 | 179.6° | 180.0° |
| N6 | C5 | N7 | C9 | 5.4° | 0.0° |
| N22 | C21 | C20 | H7 | 107.9° | 120.1° |
| N22 | C21 | C20 | H8 | 129.5° | 117.6° |
| N22 | C21 | H9 | H10 | 121.9° | 121.3° |
| C21 | N22 | C23 | H15 | 162.7° | 157.7° |
| C21 | N22 | C23 | H16 | 73.5° | 79.2° |
| N8 | N13 | N7 | C5 | 2.5° | 0.0° |
| N8 | N13 | N7 | C9 | 176.7° | 180.0° |
| C5 | N7 | N13 | C9 | 174.3° | 180.0° |
| C5 | N7 | C9 | C12 | 16.8° | 145.0° |
| C5 | N7 | C9 | C10 | 158.3° | 34.8° |
| N13 | N7 | C9 | C12 | 170.2° | 35.1° |
| N13 | N7 | C9 | C10 | 14.7° | 145.2° |
| N7 | C9 | C12 | C10 | 175.0° | 179.7° |
| N7 | C9 | C12 | C11 | 177.1° | 179.8° |
| N7 | C9 | C10 | C15 | 176.1° | 179.7° |
| N7 | C9 | C10 | H2 | 3.8° | 0.3° |
| N7 | C9 | C12 | H4 | 2.9° | 0.3° |
| C9 | C12 | C11 | H4 | 180.0° | 180.0° |
| C12 | C9 | C10 | C15 | 0.9° | 0.0° |
| C9 | C12 | C11 | C14 | 2.5° | 0.0° |
| C12 | C9 | C10 | H2 | 179.1° | 180.0° |
| C9 | C12 | C11 | H3 | 177.5° | 180.0° |
| C10 | C9 | C12 | C11 | 2.1° | 0.0° |
| C9 | C10 | C15 | H2 | 180.0° | 179.9° |
| C9 | C10 | C15 | C14 | 0.1° | 0.1° |
| C10 | C9 | C12 | H4 | 177.9° | 180.0° |
| C9 | C10 | C15 | H5 | 179.9° | 180.0° |
| C12 | C11 | C14 | H3 | 180.0° | 180.0° |
| C12 | C11 | C14 | C15 | 1.7° | 0.1° |
| C12 | C11 | C14 | O16 | 179.4° | 180.0° |
| C10 | C15 | C14 | C11 | 0.5° | 0.1° |
| C10 | C15 | C14 | H5 | 180.0° | 179.9° |
| C10 | C15 | C14 | O16 | 178.4° | 180.0° |
| C11 | C14 | C15 | O16 | 177.9° | 179.9° |
| C11 | C14 | O16 | C18 | 40.7° | 180.0° |
| C14 | C11 | C12 | H4 | 177.5° | 180.0° |
| C11 | C14 | C15 | H5 | 179.5° | 180.0° |
| C15 | C14 | O16 | C18 | 141.5° | 0.1° |
| C14 | C15 | C10 | H2 | 179.9° | 179.9° |
| C15 | C14 | C11 | H3 | 178.3° | 179.9° |
| O16 | C14 | C11 | H3 | 0.5° | 0.0° |
| O16 | C14 | C15 | H5 | 1.6° | 0.1° |
| C14 | O16 | C18 | H12 | 180.0° | 60.0° |
| C14 | O16 | C18 | H13 | 60.0° | 180.0° |
| C14 | O16 | C18 | H14 | 60.0° | 60.0° |
| O16 | C18 | H12 | H13 | 120.0° | 120.0° |
| O16 | C18 | H12 | H14 | 120.0° | 120.0° |
| O16 | C18 | H13 | H14 | 120.0° | 120.0° |
| H2 | C10 | C15 | H5 | 0.1° | 0.1° |
| H3 | C11 | C12 | H4 | 2.5° | 0.0° |
| H6 | C19 | C20 | H7 | 161.5° | 144.7° |
| H6 | C19 | C20 | H8 | 39.0° | 22.5° |
| H6 | C19 | N17 | H11 | 84.5° | 143.3° |
| H6 | C19 | C23 | H15 | 51.2° | 37.5° |
| H6 | C19 | C23 | H16 | 175.0° | 160.6° |
| H7 | C20 | C21 | H9 | 11.4° | 0.7° |
| H7 | C20 | C21 | H10 | 132.7° | 120.4° |
| H8 | C20 | C21 | H9 | 111.1° | 123.0° |
| H8 | C20 | C21 | H10 | 10.2° | 1.9° |
| H12 | C18 | H13 | H14 | 120.0° | 120.0° |
| H17 | C25 | C26 | H18 | 0.7° | 0.1° |
| H19 | C28 | C29 | H20 | 0.5° | 0.2° |
