39P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N1 | sing | 1.34Å | 1.35Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.45Å | Aromatic |
| N1 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| N2 | C3 | doub | 1.30Å | 1.34Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N4 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.51Å | Aromatic |
| C5 | N17 | sing | 1.38Å | 1.33Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.46Å | Aromatic |
| C7 | C16 | sing | 1.51Å | 1.52Å | |
| C10 | C8 | sing | 1.47Å | 1.50Å | |
| C9 | C8 | doub | 1.39Å | 1.35Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N12 | C10 | sing | 1.35Å | 1.36Å | |
| C10 | O11 | doub | 1.22Å | 1.25Å | |
| C13 | N12 | sing | 1.47Å | 1.48Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| 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 | |
| N17 | C18 | sing | 1.40Å | 1.39Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C18 | C19 | doub | 1.39Å | 1.46Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C32 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | sing | 1.40Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | doub | 1.39Å | 1.37Å | Aromatic |
| C22 | C24 | sing | 1.48Å | 1.46Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| O25 | C24 | doub | 1.21Å | 1.26Å | |
| C24 | N26 | sing | 1.35Å | 1.35Å | |
| N26 | C27 | sing | 1.39Å | 1.35Å | |
| N26 | HN26 | sing | 0.97Å | 1.00Å | |
| C27 | C31 | sing | 1.42Å | 1.46Å | Aromatic |
| C27 | N28 | doub | 1.31Å | 1.34Å | Aromatic |
| N28 | O29 | sing | 1.21Å | 1.41Å | Aromatic |
| C30 | O29 | sing | 1.34Å | 1.36Å | Aromatic |
| C31 | C30 | doub | 1.35Å | 1.30Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | N2 | 130.6° | 132.7° |
| C9 | N1 | C6 | 108.9° | 109.0° |
| N1 | C9 | C8 | 109.9° | 108.8° |
| N1 | C9 | H9 | 125.0° | 125.6° |
| N2 | N1 | C6 | 120.4° | 118.2° |
| N1 | N2 | C3 | 122.4° | 120.2° |
| N1 | C6 | C5 | 115.4° | 118.5° |
| N1 | C6 | C7 | 109.7° | 108.2° |
| N2 | C3 | N4 | 119.2° | 122.3° |
| N2 | C3 | H3 | 120.4° | 118.9° |
| N4 | C3 | H3 | 120.4° | 118.8° |
| C3 | N4 | C5 | 120.2° | 121.6° |
| N4 | C5 | C6 | 122.3° | 119.2° |
| N4 | C5 | N17 | 118.2° | 120.4° |
| C6 | C5 | N17 | 119.5° | 120.4° |
| C5 | C6 | C7 | 134.9° | 133.3° |
| C5 | N17 | C18 | 119.3° | 120.0° |
| C5 | N17 | HN17 | 120.3° | 120.0° |
| C6 | C7 | C8 | 104.7° | 106.8° |
| C6 | C7 | C16 | 129.1° | 126.6° |
| C8 | C7 | C16 | 126.2° | 126.6° |
| C7 | C8 | C10 | 127.2° | 126.4° |
| C7 | C8 | C9 | 106.7° | 107.2° |
| C7 | C16 | H16 | 109.5° | 109.5° |
| C7 | C16 | H16A | 109.5° | 109.5° |
| C7 | C16 | H16B | 109.5° | 109.5° |
| C10 | C8 | C9 | 126.1° | 126.4° |
| C8 | C10 | N12 | 115.7° | 120.0° |
| C8 | C10 | O11 | 119.3° | 120.0° |
| C8 | C9 | H9 | 125.1° | 125.6° |
| N12 | C10 | O11 | 125.1° | 120.0° |
| C10 | N12 | C13 | 127.9° | 120.0° |
| C10 | N12 | HN12 | 116.1° | 120.0° |
| C13 | N12 | HN12 | 116.1° | 120.0° |
| N12 | C13 | C14 | 107.2° | 109.5° |
| N12 | C13 | H13 | 110.3° | 109.4° |
| N12 | C13 | H13A | 110.2° | 109.4° |
| C14 | C13 | H13 | 110.3° | 109.5° |
| C14 | C13 | H13A | 110.2° | 109.5° |
| C13 | C14 | C15 | 108.1° | 109.4° |
| C13 | C14 | H14 | 109.9° | 109.4° |
| C13 | C14 | H14A | 109.9° | 109.5° |
| H13 | C13 | H13A | 108.7° | 109.5° |
| C15 | C14 | H14 | 109.9° | 109.5° |
| C15 | C14 | H14A | 109.9° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H15A | 109.5° | 109.4° |
| C14 | C15 | H15B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.0° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.4° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.4° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| C18 | N17 | HN17 | 120.4° | 120.1° |
| N17 | C18 | C19 | 122.0° | 119.9° |
| N17 | C18 | C23 | 116.8° | 120.0° |
| C19 | C18 | C23 | 121.1° | 120.0° |
| C18 | C19 | C32 | 123.2° | 119.9° |
| C18 | C19 | C20 | 118.5° | 120.2° |
| C18 | C23 | C22 | 119.6° | 119.7° |
| C18 | C23 | H23 | 120.2° | 120.2° |
| C32 | C19 | C20 | 118.3° | 119.9° |
| C19 | C32 | H32 | 109.5° | 109.5° |
| C19 | C32 | H32A | 109.5° | 109.5° |
| C19 | C32 | H32B | 109.4° | 109.4° |
| C19 | C20 | C21 | 119.3° | 120.2° |
| C19 | C20 | H20 | 120.4° | 119.9° |
| C21 | C20 | H20 | 120.4° | 119.9° |
| C20 | C21 | C22 | 120.9° | 120.0° |
| C20 | C21 | H21 | 119.5° | 120.0° |
| C22 | C21 | H21 | 119.5° | 120.0° |
| C21 | C22 | C23 | 120.6° | 119.8° |
| C21 | C22 | C24 | 122.9° | 120.1° |
| C23 | C22 | C24 | 116.5° | 120.1° |
| C22 | C23 | H23 | 120.2° | 120.1° |
| C22 | C24 | O25 | 117.0° | 120.0° |
| C22 | C24 | N26 | 118.6° | 120.0° |
| O25 | C24 | N26 | 124.4° | 120.0° |
| C24 | N26 | C27 | 122.7° | 120.0° |
| C24 | N26 | HN26 | 118.6° | 120.0° |
| C27 | N26 | HN26 | 118.6° | 120.0° |
| N26 | C27 | C31 | 125.0° | 126.9° |
| N26 | C27 | N28 | 128.0° | 126.9° |
| C31 | C27 | N28 | 107.0° | 106.2° |
| C27 | C31 | C30 | 107.9° | 103.9° |
| C27 | C31 | H31 | 126.0° | 128.0° |
| C27 | N28 | O29 | 106.7° | 111.5° |
| N28 | O29 | C30 | 109.1° | 111.7° |
| O29 | C30 | C31 | 109.3° | 106.6° |
| O29 | C30 | H30 | 125.3° | 126.7° |
| C31 | C30 | H30 | 125.4° | 126.7° |
| C30 | C31 | H31 | 126.1° | 128.1° |
| H32 | C32 | H32A | 109.5° | 109.5° |
| H32 | C32 | H32B | 109.5° | 109.5° |
| H32A | C32 | H32B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N1 | N2 | C6 | 180.0° | 179.7° |
| C9 | N1 | N2 | C3 | 180.0° | 179.7° |
| C9 | N1 | C6 | C5 | 180.0° | 179.7° |
| C9 | N1 | C6 | C7 | 0.0° | 0.3° |
| N1 | C9 | C8 | C7 | 0.1° | 0.4° |
| N1 | C9 | C8 | C10 | 179.9° | 179.9° |
| N1 | C9 | C8 | H9 | 180.0° | 179.6° |
| N1 | N2 | C3 | N4 | 0.0° | 0.0° |
| N1 | N2 | C3 | H3 | 180.0° | 180.0° |
| N2 | N1 | C6 | C5 | 0.0° | 0.0° |
| N2 | N1 | C6 | C7 | 180.0° | 180.0° |
| N2 | N1 | C9 | C8 | 180.0° | 179.9° |
| N2 | N1 | C9 | H9 | 0.0° | 0.3° |
| C6 | N1 | N2 | C3 | 0.0° | 0.0° |
| N1 | C6 | C5 | N4 | 0.0° | 0.0° |
| N1 | C6 | C5 | C7 | 180.0° | 180.0° |
| N1 | C6 | C5 | N17 | 179.9° | 180.0° |
| N1 | C6 | C7 | C8 | 0.0° | 0.0° |
| N1 | C6 | C7 | C16 | 179.9° | 180.0° |
| C6 | N1 | C9 | C8 | 0.1° | 0.4° |
| C6 | N1 | C9 | H9 | 179.9° | 180.0° |
| N2 | C3 | N4 | H3 | 180.0° | 180.0° |
| N2 | C3 | N4 | C5 | 0.0° | 0.0° |
| C3 | N4 | C5 | C6 | 0.0° | 0.0° |
| C3 | N4 | C5 | N17 | 179.9° | 180.0° |
| H3 | C3 | N4 | C5 | 180.0° | 180.0° |
| N4 | C5 | C6 | N17 | 179.9° | 180.0° |
| N4 | C5 | C6 | C7 | 180.0° | 180.0° |
| N4 | C5 | N17 | C18 | 0.5° | 4.8° |
| N4 | C5 | N17 | HN17 | 179.5° | 175.2° |
| C5 | C6 | C7 | C8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C16 | 0.1° | 0.0° |
| C6 | C5 | N17 | C18 | 179.4° | 175.2° |
| C6 | C5 | N17 | HN17 | 0.5° | 4.8° |
| N17 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | N17 | C18 | HN17 | 180.0° | 179.9° |
| C5 | N17 | C18 | C19 | 94.2° | 150.8° |
| C5 | N17 | C18 | C23 | 86.0° | 29.0° |
| C6 | C7 | C8 | C16 | 179.9° | 179.9° |
| C6 | C7 | C8 | C10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.2° |
| C6 | C7 | C16 | H16 | 89.9° | 84.5° |
| C6 | C7 | C16 | H16A | 150.1° | 155.6° |
| C6 | C7 | C16 | H16B | 30.1° | 35.5° |
| C7 | C8 | C10 | C9 | 180.0° | 179.7° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C7 | C8 | C10 | N12 | 167.8° | 180.0° |
| C7 | C8 | C10 | O11 | 12.2° | 0.1° |
| C8 | C7 | C16 | H16 | 90.0° | 95.6° |
| C8 | C7 | C16 | H16A | 30.0° | 24.4° |
| C8 | C7 | C16 | H16B | 150.1° | 144.4° |
| C16 | C7 | C8 | C10 | 0.1° | 0.0° |
| C16 | C7 | C8 | C9 | 180.0° | 179.7° |
| C7 | C16 | H16 | H16A | 120.0° | 120.0° |
| C7 | C16 | H16 | H16B | 120.0° | 120.1° |
| C7 | C16 | H16A | H16B | 120.0° | 120.1° |
| C10 | C8 | C9 | H9 | 0.1° | 0.3° |
| C8 | C10 | N12 | O11 | 180.0° | 179.9° |
| C8 | C10 | N12 | C13 | 171.8° | 180.0° |
| C8 | C10 | N12 | HN12 | 8.2° | 0.1° |
| C9 | C8 | C10 | N12 | 12.2° | 0.3° |
| C9 | C8 | C10 | O11 | 167.8° | 179.7° |
| C10 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 134.3° | 180.0° |
| C10 | N12 | C13 | H13 | 14.3° | 60.0° |
| C10 | N12 | C13 | H13A | 105.7° | 60.0° |
| O11 | C10 | N12 | C13 | 8.2° | 0.0° |
| O11 | C10 | N12 | HN12 | 171.8° | 180.0° |
| N12 | C13 | C14 | H13 | 120.0° | 119.9° |
| N12 | C13 | C14 | H13A | 120.0° | 120.0° |
| N12 | C13 | H13 | H13A | 120.9° | 120.0° |
| N12 | C13 | C14 | C15 | 106.5° | 180.0° |
| N12 | C13 | C14 | H14 | 133.5° | 60.0° |
| N12 | C13 | C14 | H14A | 13.5° | 60.0° |
| HN12 | N12 | C13 | C14 | 45.7° | 0.0° |
| HN12 | N12 | C13 | H13 | 165.7° | 120.0° |
| HN12 | N12 | C13 | H13A | 74.3° | 120.0° |
| C14 | C13 | H13 | H13A | 120.9° | 120.1° |
| C13 | C14 | C15 | H14 | 120.0° | 119.9° |
| C13 | C14 | C15 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14A | 120.6° | 120.0° |
| C13 | C14 | C15 | H15 | 180.0° | 60.0° |
| C13 | C14 | C15 | H15A | 60.0° | 180.0° |
| C13 | C14 | C15 | H15B | 60.0° | 60.1° |
| H13 | C13 | C14 | C15 | 13.5° | 60.1° |
| H13 | C13 | C14 | H14 | 106.5° | 180.0° |
| H13 | C13 | C14 | H14A | 133.5° | 60.0° |
| H13A | C13 | C14 | C15 | 133.5° | 60.0° |
| H13A | C13 | C14 | H14 | 13.5° | 60.0° |
| H13A | C13 | C14 | H14A | 106.5° | 180.0° |
| C15 | C14 | H14 | H14A | 120.5° | 120.1° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15B | 120.0° | 120.1° |
| C14 | C15 | H15A | H15B | 120.0° | 120.0° |
| H14 | C14 | C15 | H15 | 60.0° | 59.9° |
| H14 | C14 | C15 | H15A | 180.0° | 60.1° |
| H14 | C14 | C15 | H15B | 60.0° | 180.0° |
| H14A | C14 | C15 | H15 | 60.0° | 180.0° |
| H14A | C14 | C15 | H15A | 60.0° | 60.0° |
| H14A | C14 | C15 | H15B | 180.0° | 59.9° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 119.9° | 120.0° |
| N17 | C18 | C19 | C23 | 179.7° | 179.7° |
| N17 | C18 | C19 | C32 | 0.1° | 0.0° |
| N17 | C18 | C19 | C20 | 179.8° | 180.0° |
| N17 | C18 | C23 | C22 | 179.9° | 179.7° |
| N17 | C18 | C23 | H23 | 0.1° | 0.1° |
| HN17 | N17 | C18 | C19 | 85.7° | 29.3° |
| HN17 | N17 | C18 | C23 | 94.0° | 151.0° |
| C18 | C19 | C32 | C20 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| C19 | C18 | C23 | C22 | 0.2° | 0.5° |
| C19 | C18 | C23 | H23 | 179.8° | 179.8° |
| C18 | C19 | C32 | H32 | 90.1° | 89.9° |
| C18 | C19 | C32 | H32A | 149.9° | 150.0° |
| C18 | C19 | C32 | H32B | 30.0° | 30.1° |
| C23 | C18 | C19 | C32 | 179.9° | 179.7° |
| C23 | C18 | C19 | C20 | 0.1° | 0.2° |
| C18 | C23 | C22 | C21 | 0.2° | 0.6° |
| C18 | C23 | C22 | H23 | 180.0° | 179.6° |
| C18 | C23 | C22 | C24 | 179.9° | 179.7° |
| C32 | C19 | C20 | C21 | 179.9° | 180.0° |
| C32 | C19 | C20 | H20 | 0.0° | 0.0° |
| C19 | C32 | H32 | H32A | 120.0° | 120.0° |
| C19 | C32 | H32 | H32B | 120.0° | 119.9° |
| C19 | C32 | H32A | H32B | 120.0° | 119.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C19 | C32 | H32 | 90.0° | 90.0° |
| C20 | C19 | C32 | H32A | 30.0° | 30.0° |
| C20 | C19 | C32 | H32B | 150.0° | 150.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.3° |
| C20 | C21 | C22 | C24 | 180.0° | 180.0° |
| H20 | C20 | C21 | C22 | 180.0° | 179.9° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| C21 | C22 | C23 | C24 | 179.9° | 179.7° |
| C21 | C22 | C23 | H23 | 179.8° | 179.8° |
| C21 | C22 | C24 | O25 | 165.3° | 180.0° |
| C21 | C22 | C24 | N26 | 14.6° | 0.0° |
| H21 | C21 | C22 | C23 | 179.9° | 179.7° |
| H21 | C21 | C22 | C24 | 0.0° | 0.0° |
| C23 | C22 | C24 | O25 | 14.6° | 0.3° |
| C23 | C22 | C24 | N26 | 165.4° | 179.7° |
| C24 | C22 | C23 | H23 | 0.1° | 0.1° |
| C22 | C24 | O25 | N26 | 180.0° | 180.0° |
| C22 | C24 | N26 | C27 | 169.7° | 180.0° |
| C22 | C24 | N26 | HN26 | 10.3° | 0.0° |
| O25 | C24 | N26 | C27 | 10.3° | 0.0° |
| O25 | C24 | N26 | HN26 | 169.8° | 180.0° |
| C24 | N26 | C27 | HN26 | 180.0° | 180.0° |
| C24 | N26 | C27 | C31 | 140.8° | 0.0° |
| C24 | N26 | C27 | N28 | 39.1° | 179.7° |
| N26 | C27 | C31 | N28 | 179.9° | 179.7° |
| N26 | C27 | N28 | O29 | 180.0° | 180.0° |
| N26 | C27 | C31 | C30 | 180.0° | 179.9° |
| N26 | C27 | C31 | H31 | 0.0° | 0.0° |
| HN26 | N26 | C27 | C31 | 39.2° | 180.0° |
| HN26 | N26 | C27 | N28 | 140.9° | 0.3° |
| C31 | C27 | N28 | O29 | 0.1° | 0.2° |
| C27 | C31 | C30 | O29 | 0.0° | 0.4° |
| C27 | C31 | C30 | H31 | 180.0° | 179.9° |
| C27 | C31 | C30 | H30 | 180.0° | 179.9° |
| C27 | N28 | O29 | C30 | 0.1° | 0.0° |
| N28 | C27 | C31 | C30 | 0.1° | 0.4° |
| N28 | C27 | C31 | H31 | 179.9° | 179.8° |
| N28 | O29 | C30 | C31 | 0.0° | 0.3° |
| N28 | O29 | C30 | H30 | 180.0° | 179.9° |
| O29 | C30 | C31 | H30 | 180.0° | 179.7° |
| O29 | C30 | C31 | H31 | 180.0° | 179.8° |
| H30 | C30 | C31 | H31 | 0.0° | 0.1° |
| H32 | C32 | H32A | H32B | 120.0° | 120.0° |
