LPT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C3 | sing | 1.53Å | 1.54Å | |
| C8 | H81 | sing | 0.98Å | 1.10Å | |
| C8 | H82 | sing | 0.98Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | H71 | sing | 0.98Å | 1.10Å | |
| C7 | H72 | sing | 0.98Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | H61 | sing | 0.98Å | 1.10Å | |
| C6 | H62 | sing | 0.98Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C5 | H51 | sing | 0.98Å | 1.10Å | |
| C5 | H52 | sing | 0.98Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | H41 | sing | 0.98Å | 1.10Å | |
| C4 | H42 | sing | 0.98Å | 1.10Å | |
| C3 | N2 | sing | 1.49Å | 1.46Å | |
| C3 | H3 | sing | 1.00Å | 1.10Å | |
| N2 | PT | sing | 2.03Å | 2.05Å | |
| N2 | HN21 | sing | 0.89Å | 1.00Å | |
| N2 | HN22 | sing | 0.89Å | 1.00Å | |
| N1 | PT | sing | 2.01Å | 2.01Å | |
| N1 | HN11 | sing | 0.90Å | 1.00Å | |
| N1 | HN12 | sing | 0.90Å | 1.00Å | |
| N1 | HN13 | sing | 0.90Å | 1.00Å | |
| CL1 | PT | sing | 2.30Å | 47.46Å | |
| CL2 | PT | sing | 2.30Å | 47.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C3 | 107.2° | 112.7° |
| C7 | C8 | H81 | 110.0° | 109.3° |
| C7 | C8 | H82 | 110.0° | 109.1° |
| C8 | C7 | C6 | 113.4° | 112.2° |
| C8 | C7 | H71 | 108.5° | 109.3° |
| C8 | C7 | H72 | 108.5° | 109.1° |
| C3 | C8 | H81 | 110.0° | 109.2° |
| C3 | C8 | H82 | 110.0° | 108.8° |
| C8 | C3 | C4 | 108.7° | 111.2° |
| C8 | C3 | N2 | 109.3° | 111.6° |
| C8 | C3 | H3 | 108.9° | 107.9° |
| H81 | C8 | H82 | 109.5° | 107.7° |
| C6 | C7 | H71 | 108.5° | 109.2° |
| C6 | C7 | H72 | 108.5° | 109.2° |
| C7 | C6 | C5 | 110.8° | 112.7° |
| C7 | C6 | H61 | 109.2° | 109.1° |
| C7 | C6 | H62 | 109.1° | 109.1° |
| H71 | C7 | H72 | 109.5° | 107.8° |
| C5 | C6 | H61 | 109.1° | 109.1° |
| C5 | C6 | H62 | 109.2° | 109.1° |
| C6 | C5 | C4 | 110.3° | 112.2° |
| C6 | C5 | H51 | 109.3° | 109.2° |
| C6 | C5 | H52 | 109.3° | 109.1° |
| H61 | C6 | H62 | 109.5° | 107.7° |
| C4 | C5 | H51 | 109.2° | 109.3° |
| C4 | C5 | H52 | 109.3° | 109.2° |
| C5 | C4 | C3 | 110.0° | 112.6° |
| C5 | C4 | H41 | 109.3° | 109.1° |
| C5 | C4 | H42 | 109.3° | 109.3° |
| H51 | C5 | H52 | 109.5° | 107.8° |
| C3 | C4 | H41 | 109.3° | 108.9° |
| C3 | C4 | H42 | 109.3° | 109.1° |
| C4 | C3 | N2 | 110.7° | 111.6° |
| C4 | C3 | H3 | 109.2° | 107.9° |
| H41 | C4 | H42 | 109.5° | 107.7° |
| N2 | C3 | H3 | 109.9° | 106.4° |
| C3 | N2 | PT | 120.1° | 120.5° |
| C3 | N2 | HN21 | 106.7° | 109.9° |
| C3 | N2 | HN22 | 106.8° | 109.8° |
| PT | N2 | HN21 | 106.8° | 104.6° |
| PT | N2 | HN22 | 106.7° | 105.3° |
| N2 | PT | N1 | 99.1° | 178.7° |
| N2 | PT | CL1 | 139.8° | 91.1° |
| N2 | PT | CL2 | 139.8° | 91.1° |
| HN21 | N2 | HN22 | 109.5° | 105.7° |
| PT | N1 | HN11 | 109.5° | 110.9° |
| PT | N1 | HN12 | 109.5° | 111.0° |
| PT | N1 | HN13 | 109.5° | 110.9° |
| N1 | PT | CL1 | 67.9° | 88.9° |
| N1 | PT | CL2 | 67.9° | 89.0° |
| HN11 | N1 | HN12 | 109.4° | 108.0° |
| HN11 | N1 | HN13 | 109.4° | 108.0° |
| HN12 | N1 | HN13 | 109.5° | 108.0° |
| CL1 | PT | CL2 | 0.0° | 175.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C3 | H81 | 119.6° | 121.6° |
| C7 | C8 | C3 | H82 | 119.7° | 121.1° |
| C7 | C8 | H81 | H82 | 121.0° | 118.3° |
| C8 | C7 | C6 | H71 | 120.6° | 121.3° |
| C8 | C7 | C6 | H72 | 120.6° | 121.1° |
| C8 | C7 | H71 | H72 | 118.2° | 118.5° |
| C8 | C7 | C6 | C5 | 53.7° | 51.0° |
| C8 | C7 | C6 | H61 | 66.5° | 172.3° |
| C8 | C7 | C6 | H62 | 173.9° | 70.3° |
| C7 | C8 | C3 | C4 | 61.0° | 53.8° |
| C7 | C8 | C3 | N2 | 178.0° | 179.1° |
| C7 | C8 | C3 | H3 | 58.0° | 64.3° |
| C3 | C8 | H81 | H82 | 121.0° | 118.0° |
| C3 | C8 | C7 | C6 | 56.9° | 52.7° |
| C3 | C8 | C7 | H71 | 177.5° | 68.6° |
| C3 | C8 | C7 | H72 | 63.7° | 173.8° |
| C8 | C3 | C4 | C5 | 64.3° | 53.7° |
| C8 | C3 | C4 | N2 | 120.1° | 125.4° |
| C8 | C3 | C4 | H3 | 118.7° | 118.1° |
| C8 | C3 | C4 | H41 | 55.8° | 174.8° |
| C8 | C3 | C4 | H42 | 175.6° | 67.8° |
| C8 | C3 | N2 | H3 | 119.5° | 117.5° |
| C8 | C3 | N2 | PT | 131.2° | 61.7° |
| C8 | C3 | N2 | HN21 | 107.3° | 176.7° |
| C8 | C3 | N2 | HN22 | 9.7° | 60.8° |
| H81 | C8 | C7 | C6 | 176.6° | 68.8° |
| H81 | C8 | C7 | H71 | 62.8° | 169.9° |
| H81 | C8 | C7 | H72 | 56.0° | 52.2° |
| H81 | C8 | C3 | C4 | 179.4° | 67.8° |
| H81 | C8 | C3 | N2 | 58.4° | 57.5° |
| H81 | C8 | C3 | H3 | 61.7° | 174.1° |
| H82 | C8 | C7 | C6 | 62.8° | 173.7° |
| H82 | C8 | C7 | H71 | 57.8° | 52.4° |
| H82 | C8 | C7 | H72 | 176.6° | 65.2° |
| H82 | C8 | C3 | C4 | 58.7° | 174.9° |
| H82 | C8 | C3 | N2 | 62.3° | 59.8° |
| H82 | C8 | C3 | H3 | 177.6° | 56.8° |
| C6 | C7 | H71 | H72 | 118.2° | 118.5° |
| C7 | C6 | C5 | H61 | 120.2° | 121.3° |
| C7 | C6 | C5 | H62 | 120.2° | 121.4° |
| C7 | C6 | H61 | H62 | 119.4° | 118.3° |
| C7 | C6 | C5 | C4 | 53.5° | 51.0° |
| C7 | C6 | C5 | H51 | 173.6° | 70.4° |
| C7 | C6 | C5 | H52 | 66.6° | 172.0° |
| H71 | C7 | C6 | C5 | 174.3° | 70.3° |
| H71 | C7 | C6 | H61 | 54.1° | 51.0° |
| H71 | C7 | C6 | H62 | 65.5° | 168.4° |
| H72 | C7 | C6 | C5 | 66.9° | 172.1° |
| H72 | C7 | C6 | H61 | 172.9° | 66.7° |
| H72 | C7 | C6 | H62 | 53.3° | 50.7° |
| C5 | C6 | H61 | H62 | 119.4° | 118.3° |
| C6 | C5 | C4 | H51 | 120.1° | 121.3° |
| C6 | C5 | C4 | H52 | 120.1° | 121.1° |
| C6 | C5 | H51 | H52 | 119.6° | 118.4° |
| C6 | C5 | C4 | C3 | 59.9° | 52.5° |
| C6 | C5 | C4 | H41 | 60.2° | 173.5° |
| C6 | C5 | C4 | H42 | 180.0° | 68.9° |
| H61 | C6 | C5 | C4 | 66.7° | 172.2° |
| H61 | C6 | C5 | H51 | 53.4° | 50.8° |
| H61 | C6 | C5 | H52 | 173.2° | 66.7° |
| H62 | C6 | C5 | C4 | 173.7° | 70.4° |
| H62 | C6 | C5 | H51 | 66.2° | 168.2° |
| H62 | C6 | C5 | H52 | 53.6° | 50.7° |
| C4 | C5 | H51 | H52 | 119.6° | 118.5° |
| C5 | C4 | C3 | H41 | 120.1° | 121.1° |
| C5 | C4 | C3 | H42 | 120.1° | 121.5° |
| C5 | C4 | H41 | H42 | 119.7° | 118.5° |
| C5 | C4 | C3 | N2 | 175.6° | 179.1° |
| C5 | C4 | C3 | H3 | 54.4° | 64.4° |
| H51 | C5 | C4 | C3 | 180.0° | 68.8° |
| H51 | C5 | C4 | H41 | 59.9° | 52.2° |
| H51 | C5 | C4 | H42 | 59.9° | 169.8° |
| H52 | C5 | C4 | C3 | 60.2° | 173.6° |
| H52 | C5 | C4 | H41 | 179.7° | 65.4° |
| H52 | C5 | C4 | H42 | 59.8° | 52.1° |
| C3 | C4 | H41 | H42 | 119.8° | 118.2° |
| C4 | C3 | N2 | H3 | 120.7° | 117.4° |
| C4 | C3 | N2 | PT | 11.4° | 63.4° |
| C4 | C3 | N2 | HN21 | 132.9° | 58.2° |
| C4 | C3 | N2 | HN22 | 110.1° | 174.1° |
| H41 | C4 | C3 | N2 | 64.4° | 59.8° |
| H41 | C4 | C3 | H3 | 174.5° | 56.7° |
| H42 | C4 | C3 | N2 | 55.5° | 57.6° |
| H42 | C4 | C3 | H3 | 65.6° | 174.1° |
| C3 | N2 | PT | HN21 | 121.5° | 124.1° |
| C3 | N2 | PT | HN22 | 121.5° | 124.6° |
| C3 | N2 | HN21 | HN22 | 115.2° | 118.4° |
| C3 | N2 | PT | N1 | 101.3° | 3.6° |
| C3 | N2 | PT | CL1 | 34.9° | 92.0° |
| C3 | N2 | PT | CL2 | 34.9° | 92.1° |
| H3 | C3 | N2 | PT | 109.4° | 179.2° |
| H3 | C3 | N2 | HN21 | 12.1° | 59.2° |
| H3 | C3 | N2 | HN22 | 129.1° | 56.7° |
| PT | N2 | HN21 | HN22 | 115.2° | 110.9° |
| N2 | PT | N1 | CL1 | 140.3° | 88.4° |
| N2 | PT | N1 | CL2 | 140.3° | 95.8° |
| N2 | PT | N1 | HN11 | 180.0° | 25.9° |
| N2 | PT | N1 | HN12 | 60.0° | 145.9° |
| N2 | PT | N1 | HN13 | 60.0° | 94.1° |
| N2 | PT | CL1 | CL2 | 90.0° | 117.8° |
| HN21 | N2 | PT | N1 | 20.2° | 120.5° |
| HN21 | N2 | PT | CL1 | 86.5° | 32.1° |
| HN21 | N2 | PT | CL2 | 86.5° | 143.7° |
| HN22 | N2 | PT | N1 | 137.2° | 128.3° |
| HN22 | N2 | PT | CL1 | 156.5° | 143.3° |
| HN22 | N2 | PT | CL2 | 156.5° | 32.5° |
| PT | N1 | HN11 | HN12 | 120.0° | 121.8° |
| PT | N1 | HN11 | HN13 | 120.0° | 121.7° |
| PT | N1 | HN12 | HN13 | 120.0° | 121.7° |
| N1 | PT | CL1 | CL2 | 90.0° | 63.5° |
| HN11 | N1 | HN12 | HN13 | 120.0° | 116.5° |
| HN11 | N1 | PT | CL1 | 39.7° | 114.2° |
| HN11 | N1 | PT | CL2 | 39.7° | 69.9° |
| HN12 | N1 | PT | CL1 | 80.3° | 125.7° |
| HN12 | N1 | PT | CL2 | 80.3° | 50.1° |
| HN13 | N1 | PT | CL1 | 159.6° | 5.7° |
| HN13 | N1 | PT | CL2 | 159.6° | 170.1° |
