PT6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C18 | doub | 1.22Å | 1.24Å | |
| C18 | N1 | sing | 1.35Å | 1.40Å | |
| C18 | C17 | sing | 1.40Å | 1.43Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.36Å | 1.37Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.38Å | |
| C2 | C1 | sing | 1.39Å | 1.47Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C17 | C10 | doub | 1.38Å | 1.36Å | |
| C10 | C9 | sing | 1.41Å | 1.42Å | |
| C10 | O | sing | 1.35Å | 1.35Å | |
| C9 | C8 | doub | 1.35Å | 1.34Å | |
| O | C11 | sing | 1.43Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C13 | C14 | doub | 1.33Å | 1.35Å | Aromatic |
| S | C16 | sing | 1.76Å | 1.72Å | Aromatic |
| C16 | C15 | doub | 1.33Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N | HN1 | sing | 0.97Å | 1.00Å | |
| N | HN2 | sing | 0.97Å | 1.00Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C18 | N1 | 120.1° | 119.9° |
| O1 | C18 | C17 | 124.3° | 119.9° |
| N1 | C18 | C17 | 115.6° | 120.1° |
| C18 | N1 | C7 | 119.7° | 119.5° |
| C18 | N1 | C8 | 122.2° | 121.1° |
| C18 | C17 | C10 | 121.1° | 119.1° |
| C18 | C17 | H17 | 119.4° | 120.4° |
| C7 | N1 | C8 | 118.0° | 119.4° |
| N1 | C7 | C6 | 112.2° | 109.5° |
| N1 | C7 | H71C | 108.8° | 109.5° |
| N1 | C7 | H72C | 108.8° | 109.4° |
| N1 | C8 | C9 | 122.5° | 120.9° |
| N1 | C8 | H8 | 118.8° | 119.6° |
| C7 | C6 | C5 | 119.2° | 120.0° |
| C7 | C6 | C1 | 120.7° | 119.9° |
| C6 | C7 | H71C | 108.8° | 109.5° |
| C6 | C7 | H72C | 108.8° | 109.5° |
| C5 | C6 | C1 | 119.9° | 120.1° |
| C6 | C5 | C4 | 121.2° | 120.2° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C6 | C1 | C2 | 119.0° | 119.9° |
| C6 | C1 | C | 120.4° | 120.0° |
| C5 | C4 | C3 | 120.4° | 120.0° |
| C4 | C5 | H5 | 119.4° | 119.8° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C4 | C3 | C2 | 121.0° | 119.9° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C4 | C3 | H3 | 119.5° | 120.0° |
| C3 | C2 | N | 118.8° | 120.1° |
| C3 | C2 | C1 | 118.3° | 119.9° |
| C2 | C3 | H3 | 119.5° | 120.1° |
| N | C2 | C1 | 122.9° | 120.0° |
| C2 | N | HN1 | 109.5° | 120.0° |
| C2 | N | HN2 | 109.5° | 120.0° |
| C2 | C1 | C | 120.4° | 120.1° |
| C1 | C | HC1 | 109.5° | 109.5° |
| C1 | C | HC2 | 109.5° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| C17 | C10 | C9 | 121.2° | 119.0° |
| C17 | C10 | O | 126.2° | 120.5° |
| C10 | C17 | H17 | 119.5° | 120.4° |
| C9 | C10 | O | 112.5° | 120.5° |
| C10 | C9 | C8 | 117.3° | 119.8° |
| C10 | C9 | H9 | 121.3° | 120.1° |
| C10 | O | C11 | 118.7° | 117.0° |
| C9 | C8 | H8 | 118.7° | 119.5° |
| C8 | C9 | H9 | 121.3° | 120.1° |
| O | C11 | C12 | 101.1° | 109.4° |
| O | C11 | H111 | 111.5° | 109.4° |
| O | C11 | H112 | 111.6° | 109.4° |
| C11 | C12 | C13 | 112.2° | 109.5° |
| C12 | C11 | H111 | 111.6° | 109.5° |
| C12 | C11 | H112 | 111.5° | 109.5° |
| C11 | C12 | H121 | 108.8° | 109.5° |
| C11 | C12 | H122 | 108.8° | 109.5° |
| C12 | C13 | S | 121.6° | 125.2° |
| C12 | C13 | C14 | 127.3° | 125.2° |
| C13 | C12 | H121 | 108.8° | 109.4° |
| C13 | C12 | H122 | 108.8° | 109.5° |
| S | C13 | C14 | 111.1° | 109.6° |
| C13 | S | C16 | 91.7° | 91.0° |
| C13 | C14 | C15 | 113.1° | 114.9° |
| C13 | C14 | H14 | 123.4° | 122.6° |
| S | C16 | C15 | 111.4° | 109.6° |
| S | C16 | H16 | 124.3° | 125.2° |
| C16 | C15 | C14 | 112.6° | 114.9° |
| C15 | C16 | H16 | 124.3° | 125.2° |
| C16 | C15 | H15 | 123.7° | 122.6° |
| C15 | C14 | H14 | 123.5° | 122.5° |
| C14 | C15 | H15 | 123.7° | 122.5° |
| H71C | C7 | H72C | 109.5° | 109.4° |
| HN1 | N | HN2 | 109.4° | 120.0° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.4° |
| HC2 | C | HC3 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.6° |
| H121 | C12 | H122 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C18 | N1 | C17 | 178.2° | 179.7° |
| O1 | C18 | N1 | C7 | 2.5° | 0.0° |
| O1 | C18 | N1 | C8 | 179.3° | 179.9° |
| O1 | C18 | C17 | C10 | 176.4° | 180.0° |
| O1 | C18 | C17 | H17 | 3.6° | 0.0° |
| C18 | N1 | C7 | C8 | 176.9° | 179.9° |
| C18 | N1 | C7 | C6 | 91.0° | 85.7° |
| N1 | C18 | C17 | C10 | 1.7° | 0.3° |
| C18 | N1 | C8 | C9 | 2.5° | 0.1° |
| N1 | C18 | C17 | H17 | 178.3° | 179.7° |
| C18 | N1 | C7 | H71C | 148.6° | 154.3° |
| C18 | N1 | C7 | H72C | 29.4° | 34.3° |
| C18 | N1 | C8 | H8 | 177.5° | 180.0° |
| C17 | C18 | N1 | C7 | 175.6° | 179.7° |
| C17 | C18 | N1 | C8 | 1.1° | 0.2° |
| C18 | C17 | C10 | H17 | 180.0° | 180.0° |
| C18 | C17 | C10 | C9 | 3.2° | 0.0° |
| C18 | C17 | C10 | O | 172.5° | 180.0° |
| N1 | C7 | C6 | H71C | 120.4° | 120.1° |
| N1 | C7 | C6 | H72C | 120.4° | 119.9° |
| N1 | C7 | C6 | C5 | 18.6° | 6.0° |
| N1 | C7 | C6 | C1 | 156.4° | 174.4° |
| C7 | N1 | C8 | C9 | 174.3° | 180.0° |
| N1 | C7 | H71C | H72C | 118.8° | 119.9° |
| C7 | N1 | C8 | H8 | 5.7° | 0.1° |
| C8 | N1 | C7 | C6 | 85.9° | 94.3° |
| N1 | C8 | C9 | C10 | 1.0° | 0.3° |
| N1 | C8 | C9 | H8 | 180.0° | 179.9° |
| C8 | N1 | C7 | H71C | 34.5° | 25.8° |
| C8 | N1 | C7 | H72C | 153.7° | 145.8° |
| N1 | C8 | C9 | H9 | 179.0° | 180.0° |
| C7 | C6 | C5 | C1 | 175.0° | 179.7° |
| C7 | C6 | C5 | C4 | 173.1° | 180.0° |
| C7 | C6 | C1 | C2 | 175.5° | 179.7° |
| C7 | C6 | C1 | C | 1.7° | 0.1° |
| C6 | C7 | H71C | H72C | 118.8° | 120.0° |
| C7 | C6 | C5 | H5 | 6.9° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.8° | 0.1° |
| C5 | C6 | C1 | C2 | 0.5° | 0.6° |
| C5 | C6 | C1 | C | 173.3° | 179.7° |
| C5 | C6 | C7 | H71C | 138.9° | 114.1° |
| C5 | C6 | C7 | H72C | 101.9° | 125.9° |
| C6 | C5 | C4 | H4 | 178.1° | 179.9° |
| C1 | C6 | C5 | C4 | 1.9° | 0.3° |
| C6 | C1 | C2 | C3 | 3.0° | 0.6° |
| C6 | C1 | C2 | N | 174.1° | 179.7° |
| C6 | C1 | C2 | C | 173.8° | 179.7° |
| C1 | C6 | C7 | H71C | 36.0° | 65.6° |
| C1 | C6 | C7 | H72C | 83.1° | 54.4° |
| C1 | C6 | C5 | H5 | 178.1° | 179.7° |
| C6 | C1 | C | HC1 | 93.1° | 95.2° |
| C6 | C1 | C | HC2 | 146.8° | 144.8° |
| C6 | C1 | C | HC3 | 26.9° | 24.8° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | N | 174.1° | 180.0° |
| C4 | C3 | C2 | C1 | 3.1° | 0.3° |
| C3 | C4 | C5 | H5 | 178.2° | 180.0° |
| C3 | C2 | N | C1 | 177.1° | 179.7° |
| C3 | C2 | C1 | C | 170.8° | 179.7° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| C3 | C2 | N | HN1 | 180.0° | 0.0° |
| C3 | C2 | N | HN2 | 60.0° | 179.9° |
| N | C2 | C1 | C | 12.1° | 0.0° |
| N | C2 | C3 | H3 | 5.9° | 0.0° |
| C2 | N | HN1 | HN2 | 120.0° | 179.9° |
| C1 | C2 | C3 | H3 | 176.9° | 179.8° |
| C1 | C2 | N | HN1 | 3.0° | 179.7° |
| C1 | C2 | N | HN2 | 117.0° | 0.2° |
| C2 | C1 | C | HC1 | 93.1° | 84.5° |
| C2 | C1 | C | HC2 | 26.9° | 35.5° |
| C2 | C1 | C | HC3 | 146.8° | 155.6° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| C17 | C10 | C9 | O | 176.3° | 180.0° |
| C17 | C10 | C9 | C8 | 1.8° | 0.3° |
| C17 | C10 | O | C11 | 1.7° | 0.0° |
| C17 | C10 | C9 | H9 | 178.2° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.7° |
| C9 | C10 | O | C11 | 177.7° | 180.0° |
| C9 | C10 | C17 | H17 | 176.8° | 180.0° |
| C10 | C9 | C8 | H8 | 179.0° | 179.8° |
| O | C10 | C9 | C8 | 174.5° | 179.7° |
| C10 | O | C11 | C12 | 155.9° | 180.0° |
| O | C10 | C17 | H17 | 7.4° | 0.0° |
| O | C10 | C9 | H9 | 5.5° | 0.0° |
| C10 | O | C11 | H111 | 37.2° | 60.1° |
| C10 | O | C11 | H112 | 85.5° | 60.0° |
| O | C11 | C12 | H111 | 118.6° | 119.9° |
| O | C11 | C12 | H112 | 118.7° | 119.9° |
| O | C11 | C12 | C13 | 86.3° | 180.0° |
| O | C11 | H111 | H112 | 123.9° | 120.0° |
| O | C11 | C12 | H121 | 153.3° | 60.0° |
| O | C11 | C12 | H122 | 34.1° | 60.0° |
| C11 | C12 | C13 | H121 | 120.4° | 120.0° |
| C11 | C12 | C13 | H122 | 120.4° | 120.1° |
| C11 | C12 | C13 | S | 64.2° | 90.0° |
| C11 | C12 | C13 | C14 | 118.2° | 89.6° |
| C12 | C11 | H111 | H112 | 123.9° | 120.1° |
| C11 | C12 | H121 | H122 | 118.7° | 120.1° |
| C12 | C13 | S | C14 | 178.0° | 179.7° |
| C12 | C13 | S | C16 | 176.7° | 179.9° |
| C12 | C13 | C14 | C15 | 176.6° | 179.9° |
| C13 | C12 | C11 | H111 | 32.4° | 60.1° |
| C13 | C12 | C11 | H112 | 155.1° | 60.0° |
| C13 | C12 | H121 | H122 | 118.7° | 119.9° |
| C12 | C13 | C14 | H14 | 3.4° | 0.1° |
| C13 | S | C16 | C15 | 1.0° | 0.0° |
| S | C13 | C14 | C15 | 1.2° | 0.5° |
| S | C13 | C12 | H121 | 175.4° | 150.0° |
| S | C13 | C12 | H122 | 56.2° | 30.1° |
| S | C13 | C14 | H14 | 178.8° | 179.8° |
| C13 | S | C16 | H16 | 179.0° | 179.9° |
| C14 | C13 | S | C16 | 1.2° | 0.2° |
| C13 | C14 | C15 | C16 | 0.5° | 0.5° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C14 | C13 | C12 | H121 | 2.2° | 30.3° |
| C14 | C13 | C12 | H122 | 121.4° | 150.3° |
| C13 | C14 | C15 | H15 | 179.5° | 179.8° |
| S | C16 | C15 | H16 | 180.0° | 179.9° |
| S | C16 | C15 | C14 | 0.5° | 0.3° |
| S | C16 | C15 | H15 | 179.5° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.7° |
| C16 | C15 | C14 | H14 | 179.5° | 179.7° |
| C14 | C15 | C16 | H16 | 179.5° | 179.8° |
| H8 | C8 | C9 | H9 | 1.0° | 0.1° |
| H5 | C5 | C4 | H4 | 1.8° | 0.0° |
| H4 | C4 | C3 | H3 | 0.7° | 0.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 88.1° | 179.9° |
| H111 | C11 | C12 | H122 | 152.8° | 59.9° |
| H112 | C11 | C12 | H121 | 34.7° | 59.9° |
| H112 | C11 | C12 | H122 | 84.5° | 179.9° |
| H14 | C14 | C15 | H15 | 0.5° | 0.0° |
| H16 | C16 | C15 | H15 | 0.5° | 0.1° |
