38P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | sing | 1.38Å | 1.46Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.27Å | Aromatic |
| N1 | C9 | sing | 1.34Å | 1.45Å | Aromatic |
| C3 | N2 | doub | 1.30Å | 1.37Å | Aromatic |
| N4 | C3 | sing | 1.33Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | N4 | doub | 1.32Å | 1.39Å | Aromatic |
| N17 | C5 | sing | 1.38Å | 1.37Å | |
| C5 | C6 | sing | 1.42Å | 1.50Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.34Å | Aromatic |
| C16 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.41Å | 1.50Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.51Å | |
| C8 | C9 | doub | 1.39Å | 1.35Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O11 | C10 | doub | 1.22Å | 1.23Å | |
| C10 | N12 | sing | 1.35Å | 1.36Å | |
| N12 | C13 | sing | 1.46Å | 1.47Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C18 | N17 | sing | 1.40Å | 1.37Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C23 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.44Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C30 | sing | 1.51Å | 1.51Å | |
| C21 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | C22 | sing | 1.48Å | 1.50Å | |
| C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N26 | C24 | sing | 1.35Å | 1.38Å | |
| C24 | O25 | doub | 1.22Å | 1.23Å | |
| C27 | N26 | sing | 1.46Å | 1.44Å | |
| N26 | HN26 | sing | 0.97Å | 1.00Å | |
| C29 | C27 | sing | 1.53Å | 1.44Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | C28 | sing | 1.53Å | 1.49Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | N2 | 123.5° | 118.3° |
| C6 | N1 | C9 | 107.7° | 109.0° |
| N1 | C6 | C5 | 116.0° | 118.5° |
| N1 | C6 | C7 | 108.8° | 108.2° |
| N2 | N1 | C9 | 128.8° | 132.7° |
| N1 | N2 | C3 | 121.2° | 120.1° |
| N1 | C9 | C8 | 106.9° | 108.8° |
| N1 | C9 | H9 | 126.5° | 125.6° |
| N2 | C3 | N4 | 121.4° | 122.4° |
| N2 | C3 | H3 | 119.3° | 118.9° |
| N4 | C3 | H3 | 119.3° | 118.8° |
| C3 | N4 | C5 | 121.9° | 121.6° |
| N4 | C5 | N17 | 116.4° | 120.4° |
| N4 | C5 | C6 | 116.0° | 119.2° |
| N17 | C5 | C6 | 127.6° | 120.4° |
| C5 | N17 | C18 | 121.5° | 120.0° |
| C5 | N17 | HN17 | 119.3° | 120.0° |
| C5 | C6 | C7 | 135.2° | 133.3° |
| C6 | C7 | C16 | 130.4° | 126.6° |
| C6 | C7 | C8 | 106.9° | 106.8° |
| C16 | C7 | C8 | 122.7° | 126.6° |
| C7 | C16 | H16 | 109.5° | 109.5° |
| C7 | C16 | H16A | 109.5° | 109.4° |
| C7 | C16 | H16B | 109.5° | 109.5° |
| C7 | C8 | C10 | 129.1° | 126.4° |
| C7 | C8 | C9 | 109.7° | 107.2° |
| C10 | C8 | C9 | 121.3° | 126.4° |
| C8 | C10 | O11 | 120.9° | 120.0° |
| C8 | C10 | N12 | 116.1° | 120.0° |
| C8 | C9 | H9 | 126.6° | 125.6° |
| O11 | C10 | N12 | 123.0° | 119.9° |
| C10 | N12 | C13 | 121.3° | 120.0° |
| C10 | N12 | HN12 | 119.3° | 120.0° |
| C13 | N12 | HN12 | 119.3° | 120.0° |
| N12 | C13 | C14 | 110.4° | 109.5° |
| N12 | C13 | H13 | 109.2° | 109.5° |
| N12 | C13 | H13A | 109.2° | 109.5° |
| C14 | C13 | H13 | 109.2° | 109.4° |
| C14 | C13 | H13A | 109.1° | 109.5° |
| C13 | C14 | C15 | 112.3° | 109.5° |
| C13 | C14 | H14 | 108.5° | 109.4° |
| C13 | C14 | H14A | 108.6° | 109.5° |
| H13 | C13 | H13A | 109.8° | 109.5° |
| C15 | C14 | H14 | 108.6° | 109.5° |
| C15 | C14 | H14A | 108.5° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H15A | 109.5° | 109.4° |
| C14 | C15 | H15B | 109.4° | 109.5° |
| H14 | C14 | H14A | 110.3° | 109.5° |
| H15 | C15 | H15A | 109.4° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| C18 | N17 | HN17 | 119.2° | 120.0° |
| N17 | C18 | C23 | 118.8° | 120.0° |
| N17 | C18 | C19 | 121.7° | 120.0° |
| C23 | C18 | C19 | 119.5° | 120.1° |
| C18 | C23 | C22 | 122.3° | 119.7° |
| C18 | C23 | H23 | 118.9° | 120.2° |
| C18 | C19 | C20 | 118.4° | 120.2° |
| C18 | C19 | C30 | 121.4° | 119.9° |
| C20 | C19 | C30 | 120.2° | 119.9° |
| C19 | C20 | C21 | 121.2° | 120.3° |
| C19 | C20 | H20 | 119.4° | 119.9° |
| C19 | C30 | H30 | 109.5° | 109.4° |
| C19 | C30 | H30A | 109.5° | 109.4° |
| C19 | C30 | H30B | 109.4° | 109.5° |
| C21 | C20 | H20 | 119.4° | 119.8° |
| C20 | C21 | C22 | 120.7° | 120.0° |
| C20 | C21 | H21 | 119.6° | 120.0° |
| C22 | C21 | H21 | 119.7° | 120.0° |
| C21 | C22 | C24 | 124.9° | 120.1° |
| C21 | C22 | C23 | 118.0° | 119.8° |
| C24 | C22 | C23 | 117.2° | 120.1° |
| C22 | C24 | N26 | 119.0° | 120.1° |
| C22 | C24 | O25 | 120.7° | 120.0° |
| C22 | C23 | H23 | 118.9° | 120.1° |
| N26 | C24 | O25 | 120.3° | 119.9° |
| C24 | N26 | C27 | 118.0° | 120.0° |
| C24 | N26 | HN26 | 121.0° | 119.9° |
| C27 | N26 | HN26 | 121.0° | 120.0° |
| N26 | C27 | C29 | 116.6° | 117.5° |
| N26 | C27 | C28 | 92.9° | 117.5° |
| N26 | C27 | H27 | 106.9° | 115.5° |
| C29 | C27 | C28 | 60.5° | 60.0° |
| C29 | C27 | H27 | 127.2° | 117.5° |
| C27 | C29 | C28 | 62.1° | 60.0° |
| C27 | C29 | H29 | 129.7° | 117.5° |
| C27 | C29 | H29A | 129.7° | 117.5° |
| C28 | C27 | H27 | 146.5° | 117.5° |
| C27 | C28 | C29 | 57.4° | 60.0° |
| C27 | C28 | H28 | 132.4° | 117.5° |
| C27 | C28 | H28A | 132.4° | 117.5° |
| C29 | C28 | H28 | 132.4° | 117.5° |
| C29 | C28 | H28A | 132.4° | 117.6° |
| C28 | C29 | H29 | 129.7° | 117.4° |
| C28 | C29 | H29A | 129.7° | 117.5° |
| H28 | C28 | H28A | 79.5° | 115.5° |
| H29 | C29 | H29A | 83.6° | 115.6° |
| H30 | C30 | H30A | 109.4° | 109.5° |
| H30 | C30 | H30B | 109.5° | 109.5° |
| H30A | C30 | H30B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | N2 | C9 | 180.0° | 179.8° |
| C6 | N1 | N2 | C3 | 0.0° | 0.3° |
| N1 | C6 | C5 | N4 | 0.0° | 0.6° |
| N1 | C6 | C5 | N17 | 180.0° | 179.7° |
| N1 | C6 | C5 | C7 | 180.0° | 179.5° |
| N1 | C6 | C7 | C16 | 179.9° | 179.4° |
| N1 | C6 | C7 | C8 | 0.0° | 0.5° |
| C6 | N1 | C9 | C8 | 0.0° | 0.6° |
| C6 | N1 | C9 | H9 | 180.0° | 179.7° |
| N1 | N2 | C3 | N4 | 0.0° | 0.0° |
| N1 | N2 | C3 | H3 | 180.0° | 180.0° |
| N2 | N1 | C6 | C5 | 0.0° | 0.5° |
| N2 | N1 | C6 | C7 | 180.0° | 179.8° |
| N2 | N1 | C9 | C8 | 180.0° | 179.3° |
| N2 | N1 | C9 | H9 | 0.0° | 0.1° |
| C9 | N1 | N2 | C3 | 180.0° | 179.9° |
| C9 | N1 | C6 | C5 | 180.0° | 179.6° |
| C9 | N1 | C6 | C7 | 0.0° | 0.0° |
| N1 | C9 | C8 | C7 | 0.0° | 0.9° |
| N1 | C9 | C8 | C10 | 180.0° | 180.0° |
| N1 | C9 | C8 | H9 | 180.0° | 179.1° |
| N2 | C3 | N4 | H3 | 180.0° | 180.0° |
| N2 | C3 | N4 | C5 | 0.0° | 0.0° |
| C3 | N4 | C5 | N17 | 180.0° | 179.9° |
| C3 | N4 | C5 | C6 | 0.0° | 0.3° |
| H3 | C3 | N4 | C5 | 180.0° | 180.0° |
| N4 | C5 | N17 | C6 | 180.0° | 179.8° |
| N4 | C5 | C6 | C7 | 180.0° | 179.9° |
| N4 | C5 | N17 | C18 | 4.0° | 4.4° |
| N4 | C5 | N17 | HN17 | 175.9° | 175.6° |
| N17 | C5 | C6 | C7 | 0.0° | 0.1° |
| C5 | N17 | C18 | HN17 | 180.0° | 179.9° |
| C5 | N17 | C18 | C23 | 91.3° | 28.9° |
| C5 | N17 | C18 | C19 | 88.7° | 150.8° |
| C5 | C6 | C7 | C16 | 0.0° | 0.1° |
| C5 | C6 | C7 | C8 | 180.0° | 179.9° |
| C6 | C5 | N17 | C18 | 175.9° | 175.9° |
| C6 | C5 | N17 | HN17 | 4.1° | 4.2° |
| C6 | C7 | C16 | C8 | 179.9° | 180.0° |
| C6 | C7 | C8 | C10 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.9° |
| C6 | C7 | C16 | H16 | 89.9° | 84.4° |
| C6 | C7 | C16 | H16A | 150.0° | 155.7° |
| C6 | C7 | C16 | H16B | 30.0° | 35.7° |
| C16 | C7 | C8 | C10 | 0.1° | 0.0° |
| C16 | C7 | C8 | C9 | 180.0° | 179.1° |
| C7 | C16 | H16 | H16A | 120.0° | 119.9° |
| C7 | C16 | H16 | H16B | 120.0° | 120.1° |
| C7 | C16 | H16A | H16B | 120.0° | 120.0° |
| C7 | C8 | C10 | C9 | 180.0° | 178.9° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C10 | O11 | 25.9° | 0.0° |
| C7 | C8 | C10 | N12 | 154.2° | 180.0° |
| C8 | C7 | C16 | H16 | 90.0° | 95.7° |
| C8 | C7 | C16 | H16A | 30.1° | 24.3° |
| C8 | C7 | C16 | H16B | 150.0° | 144.2° |
| C10 | C8 | C9 | H9 | 0.0° | 0.9° |
| C8 | C10 | O11 | N12 | 180.0° | 179.9° |
| C8 | C10 | N12 | C13 | 178.9° | 180.0° |
| C8 | C10 | N12 | HN12 | 1.1° | 0.1° |
| C9 | C8 | C10 | O11 | 154.1° | 178.9° |
| C9 | C8 | C10 | N12 | 25.8° | 1.1° |
| O11 | C10 | N12 | C13 | 1.1° | 0.1° |
| O11 | C10 | N12 | HN12 | 179.0° | 180.0° |
| C10 | N12 | C13 | HN12 | 180.0° | 179.9° |
| C10 | N12 | C13 | C14 | 139.5° | 180.0° |
| C10 | N12 | C13 | H13 | 100.5° | 60.1° |
| C10 | N12 | C13 | H13A | 19.5° | 60.0° |
| N12 | C13 | C14 | H13 | 120.0° | 119.9° |
| N12 | C13 | C14 | H13A | 120.0° | 120.1° |
| N12 | C13 | H13 | H13A | 119.7° | 120.0° |
| N12 | C13 | C14 | C15 | 43.7° | 180.0° |
| N12 | C13 | C14 | H14 | 76.3° | 60.1° |
| N12 | C13 | C14 | H14A | 163.7° | 59.9° |
| HN12 | N12 | C13 | C14 | 40.5° | 0.1° |
| HN12 | N12 | C13 | H13 | 79.5° | 120.0° |
| HN12 | N12 | C13 | H13A | 160.4° | 120.0° |
| C14 | C13 | H13 | H13A | 119.6° | 120.0° |
| C13 | C14 | C15 | H14 | 120.0° | 119.9° |
| C13 | C14 | C15 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14A | 118.9° | 120.0° |
| C13 | C14 | C15 | H15 | 180.0° | 60.0° |
| C13 | C14 | C15 | H15A | 60.0° | 60.0° |
| C13 | C14 | C15 | H15B | 60.0° | 179.9° |
| H13 | C13 | C14 | C15 | 163.7° | 60.0° |
| H13 | C13 | C14 | H14 | 43.7° | 180.0° |
| H13 | C13 | C14 | H14A | 76.3° | 60.0° |
| H13A | C13 | C14 | C15 | 76.3° | 59.9° |
| H13A | C13 | C14 | H14 | 163.7° | 60.0° |
| H13A | C13 | C14 | H14A | 43.7° | NaN° |
| C15 | C14 | H14 | H14A | 118.8° | 120.0° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15B | 120.0° | 120.0° |
| C14 | C15 | H15A | H15B | 120.0° | 120.0° |
| H14 | C14 | C15 | H15 | 60.0° | 180.0° |
| H14 | C14 | C15 | H15A | 180.0° | 60.0° |
| H14 | C14 | C15 | H15B | 60.0° | 60.0° |
| H14A | C14 | C15 | H15 | 60.0° | 60.0° |
| H14A | C14 | C15 | H15A | 60.0° | 180.0° |
| H14A | C14 | C15 | H15B | 180.0° | 60.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.1° |
| N17 | C18 | C23 | C19 | 180.0° | 179.7° |
| N17 | C18 | C19 | C20 | 180.0° | 180.0° |
| N17 | C18 | C19 | C30 | 0.0° | 0.0° |
| N17 | C18 | C23 | C22 | 180.0° | 179.8° |
| N17 | C18 | C23 | H23 | 0.0° | 0.2° |
| HN17 | N17 | C18 | C23 | 88.7° | 151.0° |
| HN17 | N17 | C18 | C19 | 91.3° | 29.2° |
| C23 | C18 | C19 | C20 | 0.0° | 0.2° |
| C23 | C18 | C19 | C30 | 179.9° | 179.7° |
| C18 | C23 | C22 | C21 | 0.0° | 0.5° |
| C18 | C23 | C22 | C24 | 179.9° | 179.7° |
| C18 | C23 | C22 | H23 | 180.0° | 179.5° |
| C18 | C19 | C20 | C30 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C19 | C18 | C23 | C22 | 0.0° | 0.5° |
| C19 | C18 | C23 | H23 | 180.0° | 180.0° |
| C18 | C19 | C30 | H30 | 90.0° | 90.0° |
| C18 | C19 | C30 | H30A | 150.0° | 150.0° |
| C18 | C19 | C30 | H30B | 30.0° | 30.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.1° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C19 | C30 | H30 | 90.0° | 90.0° |
| C20 | C19 | C30 | H30A | 30.0° | 30.0° |
| C20 | C19 | C30 | H30B | 150.0° | 150.0° |
| C30 | C19 | C20 | C21 | 179.9° | 180.0° |
| C30 | C19 | C20 | H20 | 0.1° | 0.1° |
| C19 | C30 | H30 | H30A | 120.0° | 119.9° |
| C19 | C30 | H30 | H30B | 120.0° | 120.0° |
| C19 | C30 | H30A | H30B | 120.0° | 120.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C24 | 179.9° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.2° |
| H20 | C20 | C21 | C22 | 180.0° | 180.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| C21 | C22 | C24 | C23 | 179.9° | 179.8° |
| C21 | C22 | C23 | H23 | 180.0° | 180.0° |
| C21 | C22 | C24 | N26 | 18.8° | 0.0° |
| C21 | C22 | C24 | O25 | 161.1° | 179.9° |
| H21 | C21 | C22 | C24 | 0.0° | 0.1° |
| H21 | C21 | C22 | C23 | 180.0° | 179.8° |
| C24 | C22 | C23 | H23 | 0.1° | 0.2° |
| C22 | C24 | N26 | O25 | 179.9° | 180.0° |
| C22 | C24 | N26 | C27 | 153.4° | 180.0° |
| C22 | C24 | N26 | HN26 | 26.6° | 0.0° |
| C23 | C22 | C24 | N26 | 161.2° | 179.8° |
| C23 | C22 | C24 | O25 | 18.8° | 0.2° |
| C24 | N26 | C27 | HN26 | 180.0° | 179.9° |
| C24 | N26 | C27 | C29 | 162.0° | 136.4° |
| C24 | N26 | C27 | C28 | 103.8° | 155.0° |
| C24 | N26 | C27 | H27 | 48.9° | 9.3° |
| O25 | C24 | N26 | C27 | 26.7° | 0.0° |
| O25 | C24 | N26 | HN26 | 153.3° | 180.0° |
| N26 | C27 | C29 | C28 | 77.4° | 107.5° |
| N26 | C27 | C29 | H27 | 142.0° | 145.0° |
| N26 | C27 | C28 | H27 | 127.1° | 145.0° |
| N26 | C27 | C28 | H28 | 0.9° | 0.0° |
| N26 | C27 | C28 | H28A | 120.9° | 145.0° |
| N26 | C27 | C29 | H29 | 162.7° | 145.1° |
| N26 | C27 | C29 | H29A | 42.6° | 0.0° |
| HN26 | N26 | C27 | C29 | 18.0° | 43.7° |
| HN26 | N26 | C27 | C28 | 76.2° | 25.0° |
| HN26 | N26 | C27 | H27 | 131.2° | 170.6° |
| C29 | C27 | C28 | H27 | 113.8° | 107.6° |
| C27 | C29 | C28 | H29 | 120.0° | 107.5° |
| C27 | C29 | C28 | H29A | 120.0° | 107.5° |
| C27 | C29 | C28 | H28 | 120.0° | 107.5° |
| C27 | C29 | C28 | H28A | 120.0° | 107.5° |
| C27 | C29 | H29 | H29A | 137.9° | 145.7° |
| C27 | C28 | H28 | H28A | 139.4° | 145.6° |
| H27 | C27 | C28 | H28 | 126.2° | 144.9° |
| H27 | C27 | C28 | H28A | 6.2° | 0.0° |
| H27 | C27 | C29 | H29 | 20.7° | 0.0° |
| H27 | C27 | C29 | H29A | 99.3° | 145.1° |
| C29 | C28 | H28 | H28A | 139.4° | 145.8° |
| C28 | C29 | H29 | H29A | 137.9° | 145.6° |
| H28 | C28 | C29 | H29 | 120.0° | 145.0° |
| H28 | C28 | C29 | H29A | 0.0° | 0.0° |
| H28A | C28 | C29 | H29 | 0.0° | 0.0° |
| H28A | C28 | C29 | H29A | 120.0° | 145.0° |
| H30 | C30 | H30A | H30B | 120.0° | 120.1° |
