70P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | N1 | sing | 1.47Å | 1.45Å | |
| C7 | C5 | sing | 1.51Å | 1.52Å | |
| N1 | C8 | sing | 1.38Å | 1.37Å | |
| C8 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
| C8 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| N2 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C9 | doub | 1.33Å | 1.33Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.54Å | 1.54Å | |
| C12 | N4 | sing | 1.47Å | 1.46Å | |
| C12 | C15 | sing | 1.53Å | 1.55Å | |
| C17 | C15 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | N4 | sing | 1.39Å | 1.41Å | |
| C13 | O1 | sing | 1.46Å | 1.42Å | |
| N4 | C14 | sing | 1.34Å | 1.39Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C6 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| O1 | C14 | sing | 1.34Å | 1.35Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | O2 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| C10 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C7 | N1 | 116.4° | 109.5° |
| C18 | C7 | C5 | 111.0° | 109.5° |
| C7 | C18 | H15 | 109.5° | 109.5° |
| C7 | C18 | H16 | 109.4° | 109.5° |
| C7 | C18 | H17 | 109.5° | 109.4° |
| C18 | C7 | H20 | 105.5° | 109.5° |
| N1 | C7 | C5 | 111.0° | 109.5° |
| C7 | N1 | C8 | 127.6° | 120.0° |
| N1 | C7 | H20 | 106.4° | 109.5° |
| C7 | N1 | H21 | 104.8° | 120.0° |
| C7 | C5 | C4 | 118.8° | 120.0° |
| C7 | C5 | C6 | 121.2° | 120.0° |
| C5 | C7 | H20 | 105.7° | 109.5° |
| N1 | C8 | N2 | 118.1° | 119.1° |
| N1 | C8 | N3 | 115.5° | 119.2° |
| C8 | N1 | H21 | 104.7° | 120.0° |
| N2 | C8 | N3 | 126.4° | 121.7° |
| C8 | N2 | C11 | 115.9° | 120.9° |
| C8 | N3 | C9 | 119.7° | 120.6° |
| N2 | C11 | C10 | 122.4° | 119.3° |
| N2 | C11 | H4 | 118.8° | 120.4° |
| N3 | C9 | C10 | 119.1° | 119.1° |
| N3 | C9 | N4 | 119.3° | 120.5° |
| C11 | C10 | C9 | 116.5° | 118.5° |
| C10 | C11 | H4 | 118.8° | 120.3° |
| C11 | C10 | H22 | 121.8° | 120.8° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C5 | C4 | H18 | 120.0° | 120.0° |
| C5 | C6 | C1 | 119.3° | 120.0° |
| C5 | C6 | H19 | 120.4° | 120.0° |
| C13 | C12 | N4 | 101.8° | 103.7° |
| C13 | C12 | C15 | 114.2° | 110.6° |
| C12 | C13 | O1 | 103.4° | 104.0° |
| C13 | C12 | H5 | 109.3° | 110.6° |
| C12 | C13 | H6 | 111.0° | 110.5° |
| C12 | C13 | H7 | 111.0° | 110.5° |
| N4 | C12 | C15 | 111.7° | 110.6° |
| C12 | N4 | C9 | 122.5° | 125.6° |
| C12 | N4 | C14 | 111.0° | 108.9° |
| N4 | C12 | H5 | 110.4° | 110.5° |
| C12 | C15 | C17 | 111.7° | 109.5° |
| C12 | C15 | C16 | 113.0° | 109.5° |
| C15 | C12 | H5 | 109.2° | 110.6° |
| C12 | C15 | H8 | 107.0° | 109.5° |
| C17 | C15 | C16 | 110.5° | 109.5° |
| C17 | C15 | H8 | 107.2° | 109.5° |
| C15 | C17 | H12 | 109.5° | 109.4° |
| C15 | C17 | H13 | 109.5° | 109.5° |
| C15 | C17 | H14 | 109.5° | 109.5° |
| C4 | C3 | C2 | 119.8° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | H18 | 119.9° | 120.0° |
| C10 | C9 | N4 | 121.6° | 120.4° |
| C9 | C10 | H22 | 121.7° | 120.8° |
| C9 | N4 | C14 | 126.5° | 125.6° |
| C13 | O1 | C14 | 114.1° | 109.5° |
| O1 | C13 | H6 | 111.0° | 110.5° |
| O1 | C13 | H7 | 111.0° | 110.6° |
| N4 | C14 | O1 | 106.6° | 113.8° |
| N4 | C14 | O2 | 128.6° | 123.1° |
| C16 | C15 | H8 | 107.1° | 109.4° |
| C15 | C16 | H9 | 109.5° | 109.5° |
| C15 | C16 | H10 | 109.5° | 109.5° |
| C15 | C16 | H11 | 109.5° | 109.5° |
| C6 | C1 | C2 | 120.7° | 120.0° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C6 | H19 | 120.4° | 120.0° |
| O1 | C14 | O2 | 124.8° | 123.1° |
| C3 | C2 | C1 | 120.0° | 120.1° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.1° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| H6 | C13 | H7 | 109.5° | 110.5° |
| H9 | C16 | H10 | 109.5° | 109.4° |
| H9 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.4° | 109.5° |
| H12 | C17 | H14 | 109.4° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H17 | 109.4° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C7 | N1 | C5 | 128.2° | 120.0° |
| C18 | C7 | N1 | H20 | 117.2° | 120.0° |
| C18 | C7 | C5 | H20 | 113.9° | 120.0° |
| C18 | C7 | N1 | C8 | 170.4° | 85.0° |
| C18 | C7 | C5 | C4 | 77.6° | 100.0° |
| C18 | C7 | C5 | C6 | 103.4° | 80.2° |
| C7 | C18 | H15 | H16 | 120.0° | 120.0° |
| C7 | C18 | H15 | H17 | 120.0° | 120.0° |
| C7 | C18 | H16 | H17 | 120.0° | 119.9° |
| C18 | C7 | N1 | H21 | 67.3° | 95.0° |
| N1 | C7 | C5 | H20 | 115.0° | 120.0° |
| C7 | N1 | C8 | H21 | 122.4° | 180.0° |
| C7 | N1 | C8 | N2 | 165.9° | 0.1° |
| C7 | N1 | C8 | N3 | 12.7° | 180.0° |
| N1 | C7 | C5 | C4 | 151.3° | 140.0° |
| N1 | C7 | C5 | C6 | 27.7° | 39.7° |
| N1 | C7 | C18 | H15 | 180.0° | 60.0° |
| N1 | C7 | C18 | H16 | 60.0° | 180.0° |
| N1 | C7 | C18 | H17 | 60.0° | 60.0° |
| C5 | C7 | N1 | C8 | 61.4° | 155.0° |
| C7 | C5 | C4 | C6 | 179.0° | 179.7° |
| C7 | C5 | C4 | C3 | 180.0° | 180.0° |
| C7 | C5 | C6 | C1 | 179.3° | 179.7° |
| C5 | C7 | C18 | H15 | 51.7° | 60.0° |
| C5 | C7 | C18 | H16 | 171.8° | 60.1° |
| C5 | C7 | C18 | H17 | 68.2° | 180.0° |
| C7 | C5 | C4 | H18 | 0.0° | 0.0° |
| C7 | C5 | C6 | H19 | 0.7° | 0.3° |
| C5 | C7 | N1 | H21 | 61.0° | 25.0° |
| N1 | C8 | N2 | N3 | 178.4° | 180.0° |
| N1 | C8 | N2 | C11 | 179.8° | 180.0° |
| N1 | C8 | N3 | C9 | 179.7° | 180.0° |
| C8 | N1 | C7 | H20 | 53.1° | 35.0° |
| N2 | C8 | N3 | C9 | 1.8° | 0.0° |
| C8 | N2 | C11 | C10 | 0.2° | 0.0° |
| C8 | N2 | C11 | H4 | 179.8° | 179.8° |
| N2 | C8 | N1 | H21 | 43.5° | 180.0° |
| N3 | C8 | N2 | C11 | 1.3° | 0.0° |
| C8 | N3 | C9 | C10 | 1.1° | 0.1° |
| C8 | N3 | C9 | N4 | 177.6° | 180.0° |
| N3 | C8 | N1 | H21 | 135.1° | 0.0° |
| N2 | C11 | C10 | H4 | 180.0° | 179.7° |
| N2 | C11 | C10 | C9 | 0.3° | 0.0° |
| N2 | C11 | C10 | H22 | 179.7° | 179.7° |
| N3 | C9 | C10 | C11 | 0.2° | 0.1° |
| N3 | C9 | N4 | C12 | 17.6° | 170.0° |
| N3 | C9 | C10 | N4 | 178.7° | 179.9° |
| N3 | C9 | N4 | C14 | 164.0° | 9.9° |
| N3 | C9 | C10 | H22 | 179.8° | 179.7° |
| C11 | C10 | C9 | H22 | 180.0° | 179.7° |
| C11 | C10 | C9 | N4 | 178.5° | 180.0° |
| C5 | C4 | C3 | H18 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.6° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C5 | C4 | C3 | H3 | 179.4° | 180.0° |
| C4 | C5 | C6 | H19 | 179.7° | 179.9° |
| C4 | C5 | C7 | H20 | 36.3° | 20.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.3° |
| C5 | C6 | C1 | H19 | 180.0° | 179.4° |
| C5 | C6 | C1 | C2 | 0.8° | 0.6° |
| C5 | C6 | C1 | H1 | 179.2° | 179.6° |
| C6 | C5 | C4 | H18 | 179.0° | 179.7° |
| C6 | C5 | C7 | H20 | 142.7° | 159.7° |
| C13 | C12 | N4 | C15 | 122.3° | 118.6° |
| C13 | C12 | N4 | H5 | 116.0° | 118.6° |
| C13 | C12 | C15 | H5 | 122.7° | 122.9° |
| C13 | C12 | C15 | C17 | 69.9° | 62.3° |
| C13 | C12 | N4 | C9 | 160.7° | 180.0° |
| C12 | C13 | O1 | H6 | 119.0° | 118.6° |
| C12 | C13 | O1 | H7 | 119.0° | 118.7° |
| C13 | C12 | N4 | C14 | 17.8° | 0.0° |
| C13 | C12 | C15 | C16 | 55.5° | 57.7° |
| C12 | C13 | O1 | C14 | 2.5° | 0.0° |
| C12 | C13 | H6 | H7 | 122.8° | 122.7° |
| C13 | C12 | C15 | H8 | 173.1° | 177.6° |
| N4 | C12 | C15 | H5 | 122.5° | 122.8° |
| N4 | C12 | C15 | C17 | 175.3° | 176.7° |
| C12 | N4 | C9 | C10 | 161.1° | 9.9° |
| C12 | N4 | C9 | C14 | 178.3° | 179.9° |
| N4 | C12 | C13 | O1 | 11.7° | 0.0° |
| N4 | C12 | C15 | C16 | 59.4° | 56.7° |
| C12 | N4 | C14 | O1 | 17.0° | 0.0° |
| C12 | N4 | C14 | O2 | 163.0° | 180.0° |
| N4 | C12 | C13 | H6 | 107.3° | 118.7° |
| N4 | C12 | C13 | H7 | 130.8° | 118.7° |
| N4 | C12 | C15 | H8 | 58.2° | 63.3° |
| C12 | C15 | C17 | C16 | 126.8° | 120.0° |
| C12 | C15 | C17 | H8 | 116.9° | 120.1° |
| C15 | C12 | N4 | C9 | 77.0° | 61.4° |
| C15 | C12 | C13 | O1 | 108.8° | 118.6° |
| C15 | C12 | N4 | C14 | 104.5° | 118.6° |
| C12 | C15 | C16 | H8 | 117.5° | 120.0° |
| C15 | C12 | C13 | H6 | 132.1° | 0.1° |
| C15 | C12 | C13 | H7 | 10.2° | 122.7° |
| C12 | C15 | C16 | H9 | 180.0° | 60.0° |
| C12 | C15 | C16 | H10 | 60.0° | 180.0° |
| C12 | C15 | C16 | H11 | 60.0° | 60.0° |
| C12 | C15 | C17 | H12 | 180.0° | 64.5° |
| C12 | C15 | C17 | H13 | 60.0° | 175.5° |
| C12 | C15 | C17 | H14 | 60.0° | 55.5° |
| C17 | C15 | C16 | H8 | 116.4° | 120.0° |
| C17 | C15 | C12 | H5 | 52.8° | 60.5° |
| C17 | C15 | C16 | H9 | 54.0° | 60.0° |
| C17 | C15 | C16 | H10 | 174.0° | 60.0° |
| C17 | C15 | C16 | H11 | 66.0° | 180.0° |
| C15 | C17 | H12 | H13 | 120.0° | 120.0° |
| C15 | C17 | H12 | H14 | 120.0° | 120.0° |
| C15 | C17 | H13 | H14 | 120.0° | 120.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C10 | C9 | N4 | C14 | 17.3° | 170.2° |
| C9 | C10 | C11 | H4 | 179.7° | 179.7° |
| C9 | N4 | C14 | O1 | 161.5° | 180.0° |
| C9 | N4 | C14 | O2 | 18.5° | 0.0° |
| C9 | N4 | C12 | H5 | 44.7° | 61.5° |
| N4 | C9 | C10 | H22 | 1.5° | 0.3° |
| C13 | O1 | C14 | N4 | 8.6° | 0.1° |
| C13 | O1 | C14 | O2 | 171.4° | 180.0° |
| O1 | C13 | C12 | H5 | 128.6° | 118.5° |
| O1 | C13 | H6 | H7 | 122.8° | 122.7° |
| N4 | C14 | O1 | O2 | 180.0° | 180.0° |
| C14 | N4 | C12 | H5 | 133.8° | 118.6° |
| C16 | C15 | C12 | H5 | 178.2° | 179.5° |
| C15 | C16 | H9 | H10 | 120.0° | 120.0° |
| C15 | C16 | H9 | H11 | 120.0° | 120.1° |
| C15 | C16 | H10 | H11 | 120.0° | 120.0° |
| C16 | C15 | C17 | H12 | 53.2° | 175.5° |
| C16 | C15 | C17 | H13 | 66.7° | 55.5° |
| C16 | C15 | C17 | H14 | 173.2° | 64.5° |
| C6 | C1 | C2 | C3 | 1.3° | 0.3° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | H2 | 178.7° | 179.7° |
| C14 | O1 | C13 | H6 | 116.5° | 118.6° |
| C14 | O1 | C13 | H7 | 121.5° | 118.7° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 178.7° | 179.9° |
| C2 | C3 | C4 | H18 | 179.5° | 180.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C1 | C6 | H19 | 179.2° | 179.9° |
| H1 | C1 | C2 | H2 | 1.3° | 0.0° |
| H1 | C1 | C6 | H19 | 0.8° | 0.3° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| H3 | C3 | C4 | H18 | 0.6° | 0.0° |
| H4 | C11 | C10 | H22 | 0.3° | 0.0° |
| H5 | C12 | C13 | H6 | 9.5° | 122.8° |
| H5 | C12 | C13 | H7 | 112.4° | 0.2° |
| H5 | C12 | C15 | H8 | 64.2° | 59.5° |
| H8 | C15 | C16 | H9 | 62.5° | 180.0° |
| H8 | C15 | C16 | H10 | 57.5° | 60.0° |
| H8 | C15 | C16 | H11 | 177.5° | 60.0° |
| H8 | C15 | C17 | H12 | 63.1° | 55.6° |
| H8 | C15 | C17 | H13 | 176.9° | 64.4° |
| H8 | C15 | C17 | H14 | 56.9° | 175.5° |
| H9 | C16 | H10 | H11 | 120.0° | 120.0° |
| H12 | C17 | H13 | H14 | 119.9° | 120.0° |
| H15 | C18 | H16 | H17 | 120.0° | 120.0° |
| H15 | C18 | C7 | H20 | 62.3° | 180.0° |
| H16 | C18 | C7 | H20 | 57.7° | 60.0° |
| H17 | C18 | C7 | H20 | 177.7° | 60.0° |
| H20 | C7 | N1 | H21 | 175.5° | 145.0° |
