PT9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.35Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.45Å | |
| C10 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.34Å | Aromatic |
| C11 | N4 | doub | 1.33Å | 1.37Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.32Å | Aromatic |
| C6 | N2 | sing | 1.39Å | 1.27Å | |
| N3 | PT1 | sing | 2.06Å | 1.96Å | |
| N2 | C5 | sing | 1.40Å | 1.33Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| N4 | C15 | sing | 1.32Å | 1.31Å | Aromatic |
| N4 | PT1 | sing | 2.05Å | 1.94Å | |
| C15 | N5 | sing | 1.38Å | 1.34Å | |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N1 | doub | 1.35Å | 1.42Å | Aromatic |
| PT1 | N1 | sing | 2.08Å | 2.04Å | |
| PT1 | N6 | sing | 2.14Å | 2.05Å | |
| C4 | C3 | doub | 1.37Å | 1.34Å | Aromatic |
| N1 | C1 | sing | 1.34Å | 1.36Å | Aromatic |
| N5 | C16 | sing | 1.38Å | 1.35Å | |
| C3 | C2 | sing | 1.37Å | 1.40Å | Aromatic |
| N6 | C16 | doub | 1.35Å | 1.31Å | Aromatic |
| N6 | C20 | sing | 1.35Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.35Å | Aromatic |
| C20 | C19 | doub | 1.37Å | 1.35Å | Aromatic |
| C17 | C18 | doub | 1.37Å | 1.34Å | Aromatic |
| C19 | C18 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 0.94Å | 1.08Å | |
| C7 | H2 | sing | 0.94Å | 1.08Å | |
| C8 | H3 | sing | 0.95Å | 1.08Å | |
| C9 | H4 | sing | 0.94Å | 1.08Å | |
| C1 | H5 | sing | 0.94Å | 1.08Å | |
| C3 | H6 | sing | 0.94Å | 1.08Å | |
| C4 | H7 | sing | 0.94Å | 1.08Å | |
| C12 | H8 | sing | 0.94Å | 1.08Å | |
| C13 | H9 | sing | 0.95Å | 1.08Å | |
| C14 | H10 | sing | 0.94Å | 1.08Å | |
| C17 | H11 | sing | 0.94Å | 1.08Å | |
| C18 | H12 | sing | 0.94Å | 1.08Å | |
| C19 | H13 | sing | 0.94Å | 1.08Å | |
| C20 | H14 | sing | 0.94Å | 1.08Å | |
| N5 | H15 | sing | 0.88Å | 1.00Å | |
| N2 | H16 | sing | 0.89Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 119.6° | 119.7° |
| C8 | C9 | C10 | 120.8° | 117.8° |
| C9 | C8 | H3 | 120.2° | 120.3° |
| C8 | C9 | H4 | 119.6° | 120.5° |
| C8 | C7 | C6 | 117.7° | 118.0° |
| C8 | C7 | H2 | 121.2° | 121.2° |
| C7 | C8 | H3 | 120.2° | 119.9° |
| C9 | C10 | C11 | 123.1° | 125.2° |
| C9 | C10 | N3 | 120.3° | 120.7° |
| C10 | C9 | H4 | 119.6° | 120.3° |
| C7 | C6 | N3 | 122.5° | 121.6° |
| C7 | C6 | N2 | 107.9° | 125.6° |
| C6 | C7 | H2 | 121.1° | 120.8° |
| C13 | C12 | C11 | 116.3° | 117.7° |
| C12 | C13 | C14 | 120.0° | 119.6° |
| C13 | C12 | H8 | 121.9° | 120.5° |
| C12 | C13 | H9 | 120.0° | 120.3° |
| C12 | C11 | C10 | 121.9° | 124.6° |
| C12 | C11 | N4 | 122.5° | 119.4° |
| C11 | C12 | H8 | 121.9° | 120.4° |
| C11 | C10 | N3 | 116.7° | 109.3° |
| C10 | C11 | N4 | 115.6° | 109.9° |
| C10 | N3 | C6 | 119.0° | 119.5° |
| C10 | N3 | PT1 | 110.9° | 102.7° |
| C13 | C14 | C15 | 121.4° | 117.1° |
| C14 | C13 | H9 | 120.0° | 119.9° |
| C13 | C14 | H10 | 119.3° | 120.9° |
| C11 | N4 | C15 | 119.6° | 119.1° |
| C11 | N4 | PT1 | 111.7° | 94.7° |
| N3 | C6 | N2 | 129.6° | 112.7° |
| C6 | N3 | PT1 | 130.1° | 124.6° |
| C6 | N2 | C5 | 119.8° | 129.0° |
| C6 | N2 | H16 | 120.1° | 114.8° |
| N3 | PT1 | N4 | 85.2° | 85.0° |
| N3 | PT1 | N1 | 85.2° | 78.0° |
| N3 | PT1 | N6 | 171.5° | 168.7° |
| N2 | C5 | C4 | 108.3° | 118.8° |
| N2 | C5 | N1 | 127.6° | 119.0° |
| C5 | N2 | H16 | 120.1° | 116.3° |
| C14 | C15 | N4 | 120.2° | 120.1° |
| C14 | C15 | N5 | 116.3° | 133.1° |
| C15 | C14 | H10 | 119.3° | 120.3° |
| C15 | N4 | PT1 | 128.7° | 114.6° |
| N4 | C15 | N5 | 123.5° | 101.1° |
| N4 | PT1 | N1 | 164.6° | 153.6° |
| N4 | PT1 | N6 | 89.0° | 88.4° |
| C15 | N5 | C16 | 129.5° | 126.1° |
| C15 | N5 | H15 | 115.2° | 116.2° |
| C4 | C5 | N1 | 124.0° | 122.1° |
| C5 | C4 | C3 | 116.9° | 118.9° |
| C5 | C4 | H7 | 121.6° | 120.3° |
| C5 | N1 | PT1 | 124.5° | 128.5° |
| C5 | N1 | C1 | 114.1° | 116.7° |
| N1 | PT1 | N6 | 101.7° | 111.3° |
| PT1 | N1 | C1 | 121.4° | 114.7° |
| PT1 | N6 | C16 | 126.0° | 121.0° |
| PT1 | N6 | C20 | 117.8° | 120.4° |
| C4 | C3 | C2 | 121.8° | 119.5° |
| C4 | C3 | H6 | 119.1° | 119.9° |
| C3 | C4 | H7 | 121.6° | 120.7° |
| N1 | C1 | C2 | 124.3° | 124.4° |
| N1 | C1 | H5 | 117.8° | 117.5° |
| N5 | C16 | N6 | 122.6° | 115.6° |
| N5 | C16 | C17 | 113.4° | 121.3° |
| C16 | N5 | H15 | 115.3° | 117.6° |
| C3 | C2 | C1 | 118.9° | 118.2° |
| C3 | C2 | H1 | 120.6° | 121.0° |
| C2 | C3 | H6 | 119.1° | 120.5° |
| C16 | N6 | C20 | 116.2° | 116.0° |
| N6 | C16 | C17 | 124.0° | 123.1° |
| N6 | C20 | C19 | 122.5° | 124.5° |
| N6 | C20 | H14 | 118.8° | 117.7° |
| C16 | C17 | C18 | 119.0° | 118.5° |
| C16 | C17 | H11 | 120.5° | 120.5° |
| C1 | C2 | H1 | 120.6° | 120.8° |
| C2 | C1 | H5 | 117.8° | 118.0° |
| C20 | C19 | C18 | 120.0° | 118.4° |
| C20 | C19 | H13 | 120.0° | 120.7° |
| C19 | C20 | H14 | 118.8° | 117.9° |
| C17 | C18 | C19 | 118.3° | 119.5° |
| C18 | C17 | H11 | 120.5° | 121.0° |
| C17 | C18 | H12 | 120.8° | 120.0° |
| C19 | C18 | H12 | 120.8° | 120.5° |
| C18 | C19 | H13 | 120.0° | 120.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H3 | 180.0° | 178.5° |
| C8 | C9 | C10 | H4 | 180.0° | 166.2° |
| C9 | C8 | C7 | C6 | 0.8° | 1.2° |
| C8 | C9 | C10 | C11 | 179.8° | 171.8° |
| C8 | C9 | C10 | N3 | 0.3° | 19.2° |
| C9 | C8 | C7 | H2 | 179.2° | 177.6° |
| C7 | C8 | C9 | C10 | 0.9° | 10.2° |
| C8 | C7 | C6 | H2 | 180.0° | 178.8° |
| C8 | C7 | C6 | N3 | 0.1° | 0.4° |
| C8 | C7 | C6 | N2 | 178.5° | 179.9° |
| C7 | C8 | C9 | H4 | 179.1° | 176.4° |
| C9 | C10 | C11 | C12 | 0.4° | 123.2° |
| C9 | C10 | C11 | N3 | 180.0° | 155.2° |
| C9 | C10 | C11 | N4 | 179.9° | 84.6° |
| C9 | C10 | N3 | C6 | 0.4° | 18.7° |
| C9 | C10 | N3 | PT1 | 179.8° | 124.1° |
| C10 | C9 | C8 | H3 | 179.1° | 171.3° |
| C7 | C6 | N3 | C10 | 0.5° | 9.0° |
| C7 | C6 | N3 | N2 | 178.1° | 179.8° |
| C7 | C6 | N3 | PT1 | 179.8° | 125.1° |
| C7 | C6 | N2 | C5 | 162.1° | 174.7° |
| C6 | C7 | C8 | H3 | 179.2° | 179.7° |
| C7 | C6 | N2 | H16 | 17.9° | 4.6° |
| C13 | C12 | C11 | H8 | 180.0° | 166.3° |
| C13 | C12 | C11 | C10 | 179.9° | 169.9° |
| C12 | C13 | C14 | H9 | 180.0° | 175.9° |
| C13 | C12 | C11 | N4 | 0.4° | 20.1° |
| C12 | C13 | C14 | C15 | 1.0° | 12.9° |
| C12 | C13 | C14 | H10 | 179.0° | 177.8° |
| C12 | C11 | C10 | N4 | 179.7° | 152.2° |
| C12 | C11 | C10 | N3 | 179.6° | 81.5° |
| C11 | C12 | C13 | C14 | 0.8° | 13.2° |
| C12 | C11 | N4 | C15 | 1.6° | 27.3° |
| C12 | C11 | N4 | PT1 | 179.3° | 94.3° |
| C11 | C12 | C13 | H9 | 179.2° | 170.9° |
| C11 | C10 | N3 | C6 | 179.5° | 175.2° |
| C11 | C10 | N3 | PT1 | 0.2° | 32.4° |
| C10 | C11 | N4 | C15 | 178.8° | 178.9° |
| C10 | C11 | N4 | PT1 | 0.3° | 59.6° |
| C11 | C10 | C9 | H4 | 0.3° | 22.0° |
| C10 | C11 | C12 | H8 | 0.1° | 23.8° |
| N3 | C10 | C11 | N4 | 0.1° | 70.7° |
| C10 | N3 | C6 | PT1 | 179.2° | 134.2° |
| C10 | N3 | C6 | N2 | 177.5° | 171.2° |
| C10 | N3 | PT1 | N4 | 0.3° | 1.5° |
| C10 | N3 | PT1 | N1 | 167.7° | 161.2° |
| C10 | N3 | PT1 | N6 | 46.8° | 53.2° |
| N3 | C10 | C9 | H4 | 179.7° | 174.6° |
| C13 | C14 | C15 | H10 | 180.0° | 164.9° |
| C13 | C14 | C15 | N4 | 0.1° | 19.8° |
| C13 | C14 | C15 | N5 | 179.5° | 168.0° |
| C14 | C13 | C12 | H8 | 179.2° | 179.5° |
| C11 | N4 | PT1 | N3 | 0.3° | 31.5° |
| C11 | N4 | C15 | C14 | 1.4° | 27.3° |
| C11 | N4 | C15 | PT1 | 178.9° | 111.0° |
| C11 | N4 | C15 | N5 | 179.3° | 175.8° |
| C11 | N4 | PT1 | N1 | 51.1° | 18.3° |
| C11 | N4 | PT1 | N6 | 174.2° | 157.7° |
| N4 | C11 | C12 | H8 | 179.6° | 173.6° |
| N3 | C6 | N2 | C5 | 16.2° | 5.0° |
| C6 | N3 | PT1 | N4 | 179.6° | 141.7° |
| C6 | N3 | PT1 | N1 | 11.6° | 58.6° |
| C6 | N3 | PT1 | N6 | 133.9° | 87.1° |
| N3 | C6 | C7 | H2 | 179.9° | 178.5° |
| N3 | C6 | N2 | H16 | 163.8° | 175.7° |
| N2 | C6 | N3 | PT1 | 1.7° | 54.7° |
| C6 | N2 | C5 | H16 | 180.0° | 179.3° |
| C6 | N2 | C5 | C4 | 163.4° | 164.0° |
| C6 | N2 | C5 | N1 | 18.9° | 18.7° |
| N2 | C6 | C7 | H2 | 1.5° | 1.3° |
| N3 | PT1 | N4 | C15 | 178.7° | 156.6° |
| N3 | PT1 | N4 | N1 | 51.4° | 49.9° |
| N3 | PT1 | N4 | N6 | 173.8° | 170.8° |
| N3 | PT1 | N1 | C5 | 8.1° | 31.6° |
| N3 | PT1 | N1 | N6 | 175.1° | 173.2° |
| N3 | PT1 | N1 | C1 | 170.0° | 152.6° |
| N3 | PT1 | N6 | C16 | 51.1° | 39.2° |
| N3 | PT1 | N6 | C20 | 128.7° | 121.9° |
| N2 | C5 | C4 | N1 | 177.8° | 177.2° |
| N2 | C5 | N1 | PT1 | 4.6° | 5.5° |
| N2 | C5 | C4 | C3 | 177.2° | 179.7° |
| N2 | C5 | N1 | C1 | 177.2° | 178.7° |
| N2 | C5 | C4 | H7 | 2.8° | 1.9° |
| C14 | C15 | N4 | N5 | 179.3° | 156.9° |
| C14 | C15 | N4 | PT1 | 179.7° | 83.7° |
| C14 | C15 | N5 | C16 | 171.6° | 68.2° |
| C15 | C14 | C13 | H9 | 179.0° | 171.2° |
| C14 | C15 | N5 | H15 | 8.3° | 112.4° |
| C15 | N4 | PT1 | N1 | 129.9° | 106.8° |
| C15 | N4 | PT1 | N6 | 4.8° | 32.6° |
| N4 | C15 | N5 | C16 | 9.0° | 84.2° |
| N4 | C15 | C14 | H10 | 179.9° | 175.3° |
| N4 | C15 | N5 | H15 | 171.0° | 95.3° |
| PT1 | N4 | C15 | N5 | 0.4° | 73.2° |
| N4 | PT1 | N1 | C5 | 59.5° | 82.7° |
| N4 | PT1 | N1 | N6 | 133.5° | 135.7° |
| N4 | PT1 | N1 | C1 | 118.6° | 101.4° |
| N4 | PT1 | N6 | C16 | 4.8° | 15.2° |
| N4 | PT1 | N6 | C20 | 175.1° | 176.3° |
| C15 | N5 | C16 | H15 | 180.0° | 179.4° |
| C15 | N5 | C16 | N6 | 8.8° | 31.9° |
| C15 | N5 | C16 | C17 | 171.2° | 148.3° |
| N5 | C15 | C14 | H10 | 0.5° | 27.0° |
| C4 | C5 | N1 | PT1 | 178.1° | 171.7° |
| C5 | C4 | C3 | H7 | 180.0° | 177.8° |
| C4 | C5 | N1 | C1 | 0.2° | 4.1° |
| C5 | C4 | C3 | C2 | 0.4° | 1.5° |
| C5 | C4 | C3 | H6 | 179.6° | 179.1° |
| C4 | C5 | N2 | H16 | 16.7° | 16.7° |
| C5 | N1 | PT1 | C1 | 178.1° | 175.9° |
| C5 | N1 | PT1 | N6 | 167.0° | 141.6° |
| N1 | C5 | C4 | C3 | 0.6° | 3.1° |
| C5 | N1 | C1 | C2 | 0.5° | 3.7° |
| C5 | N1 | C1 | H5 | 179.5° | 179.2° |
| N1 | C5 | C4 | H7 | 179.4° | 179.1° |
| N1 | C5 | N2 | H16 | 161.0° | 160.6° |
| N1 | PT1 | N6 | C16 | 164.1° | 177.1° |
| N1 | PT1 | N6 | C20 | 16.0° | 21.8° |
| PT1 | N1 | C1 | C2 | 178.8° | 172.6° |
| PT1 | N1 | C1 | H5 | 1.2° | 4.5° |
| N6 | PT1 | N1 | C1 | 14.9° | 34.3° |
| PT1 | N6 | C16 | N5 | 0.4° | 18.1° |
| PT1 | N6 | C16 | C20 | 179.8° | 161.8° |
| PT1 | N6 | C16 | C17 | 179.6° | 161.7° |
| PT1 | N6 | C20 | C19 | 179.9° | 161.7° |
| PT1 | N6 | C20 | H14 | 0.1° | 17.7° |
| C4 | C3 | C2 | H6 | 180.0° | 179.4° |
| C4 | C3 | C2 | C1 | 0.2° | 1.0° |
| C4 | C3 | C2 | H1 | 179.7° | 179.5° |
| N1 | C1 | C2 | C3 | 0.7° | 2.3° |
| N1 | C1 | C2 | H5 | 180.0° | 177.1° |
| N1 | C1 | C2 | H1 | 179.2° | 178.2° |
| N5 | C16 | N6 | C17 | 180.0° | 179.8° |
| N5 | C16 | N6 | C20 | 179.8° | 179.9° |
| N5 | C16 | C17 | C18 | 179.2° | 179.8° |
| N5 | C16 | C17 | H11 | 0.8° | 0.2° |
| C3 | C2 | C1 | H1 | 180.0° | 179.5° |
| C3 | C2 | C1 | H5 | 179.3° | 179.3° |
| C2 | C3 | C4 | H7 | 179.6° | 179.3° |
| C16 | N6 | C20 | C19 | 0.3° | 0.3° |
| N6 | C16 | C17 | C18 | 0.7° | 0.0° |
| N6 | C16 | C17 | H11 | 179.3° | 179.9° |
| C16 | N6 | C20 | H14 | 179.7° | 179.7° |
| N6 | C16 | N5 | H15 | 171.2° | 147.5° |
| C20 | N6 | C16 | C17 | 0.2° | 0.2° |
| N6 | C20 | C19 | H14 | 180.0° | 179.4° |
| N6 | C20 | C19 | C18 | 0.2° | 0.3° |
| N6 | C20 | C19 | H13 | 179.8° | 179.9° |
| C16 | C17 | C18 | H11 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.8° | 0.0° |
| C16 | C17 | C18 | H12 | 179.2° | 180.0° |
| C17 | C16 | N5 | H15 | 8.8° | 32.3° |
| C1 | C2 | C3 | H6 | 179.8° | 179.5° |
| C20 | C19 | C18 | C17 | 0.4° | 0.1° |
| C20 | C19 | C18 | H13 | 180.0° | 179.8° |
| C20 | C19 | C18 | H12 | 179.6° | 179.9° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C17 | C18 | C19 | H13 | 179.6° | 179.9° |
| C19 | C18 | C17 | H11 | 179.2° | 179.9° |
| C18 | C19 | C20 | H14 | 179.8° | 179.7° |
| H1 | C2 | C1 | H5 | 0.8° | 1.2° |
| H1 | C2 | C3 | H6 | 0.3° | 0.0° |
| H2 | C7 | C8 | H3 | 0.8° | 0.8° |
| H3 | C8 | C9 | H4 | 0.9° | 5.2° |
| H6 | C3 | C4 | H7 | 0.4° | 1.3° |
| H8 | C12 | C13 | H9 | 0.8° | 4.6° |
| H9 | C13 | C14 | H10 | 1.0° | 6.4° |
| H11 | C17 | C18 | H12 | 0.8° | 0.1° |
| H12 | C18 | C19 | H13 | 0.4° | 0.1° |
| H13 | C19 | C20 | H14 | 0.2° | 0.5° |
