9RD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | PT | sing | 2.13Å | 1.90Å | |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| C6 | C1 | sing | 1.54Å | 1.49Å | |
| C6 | C5 | sing | 1.52Å | 1.52Å | |
| PT | N2 | sing | 2.13Å | 1.99Å | |
| C1 | C2 | doub | 1.31Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | N2 | sing | 1.47Å | 1.50Å | |
| C2 | C3 | sing | 1.54Å | 1.29Å | |
| C4 | C3 | sing | 1.52Å | 1.53Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 1.01Å | 1.00Å | |
| N2 | H11 | sing | 1.01Å | 1.00Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| PT | N1 | C1 | 111.4° | 95.4° |
| N1 | PT | N2 | 89.4° | 92.1° |
| PT | N1 | H1 | 109.0° | 112.2° |
| PT | N1 | H12 | 109.0° | 112.1° |
| N1 | C1 | C6 | 115.7° | 110.7° |
| N1 | C1 | C2 | 117.5° | 126.8° |
| C1 | N1 | H1 | 109.0° | 112.1° |
| C1 | N1 | H12 | 108.9° | 112.1° |
| C1 | C6 | C5 | 113.0° | 110.9° |
| C6 | C1 | C2 | 122.6° | 122.5° |
| C1 | C6 | H8 | 108.6° | 109.1° |
| C1 | C6 | H9 | 108.6° | 109.2° |
| C6 | C5 | C4 | 112.1° | 107.6° |
| C6 | C5 | H6 | 108.8° | 109.8° |
| C6 | C5 | H7 | 108.8° | 109.9° |
| C5 | C6 | H8 | 108.6° | 109.2° |
| C5 | C6 | H9 | 108.6° | 109.2° |
| PT | N2 | C2 | 111.9° | 95.3° |
| PT | N2 | H10 | 108.8° | 112.1° |
| PT | N2 | H11 | 108.9° | 112.2° |
| C1 | C2 | N2 | 109.7° | 126.7° |
| C1 | C2 | C3 | 118.9° | 122.6° |
| C5 | C4 | C3 | 112.9° | 107.6° |
| C5 | C4 | H4 | 108.6° | 109.8° |
| C5 | C4 | H5 | 108.6° | 109.9° |
| C4 | C5 | H6 | 108.8° | 109.8° |
| C4 | C5 | H7 | 108.8° | 109.9° |
| N2 | C2 | C3 | 129.3° | 110.8° |
| C2 | N2 | H10 | 108.9° | 112.1° |
| C2 | N2 | H11 | 108.9° | 112.2° |
| C2 | C3 | C4 | 119.6° | 110.9° |
| C2 | C3 | H2 | 106.9° | 109.2° |
| C2 | C3 | H3 | 106.9° | 109.2° |
| C4 | C3 | H2 | 106.9° | 109.2° |
| C4 | C3 | H3 | 106.9° | 109.1° |
| C3 | C4 | H4 | 108.6° | 109.8° |
| C3 | C4 | H5 | 108.6° | 109.9° |
| H1 | N1 | H12 | 109.5° | 111.9° |
| H2 | C3 | H3 | 109.5° | 109.2° |
| H4 | C4 | H5 | 109.5° | 109.8° |
| H6 | C5 | H7 | 109.5° | 109.8° |
| H8 | C6 | H9 | 109.5° | 109.2° |
| H10 | N2 | H11 | 109.5° | 111.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| PT | N1 | C1 | H1 | 120.3° | 116.6° |
| PT | N1 | C1 | H12 | 120.3° | 116.6° |
| PT | N1 | C1 | C6 | 160.1° | 167.6° |
| PT | N1 | C1 | C2 | 2.6° | 12.9° |
| N1 | PT | N2 | C2 | 0.2° | 15.8° |
| PT | N1 | H1 | H12 | 119.1° | 127.0° |
| N1 | PT | N2 | H10 | 120.2° | 132.3° |
| N1 | PT | N2 | H11 | 120.6° | 100.8° |
| N1 | C1 | C6 | C2 | 156.3° | 179.6° |
| N1 | C1 | C6 | C5 | 172.7° | 161.3° |
| C1 | N1 | PT | N2 | 1.3° | 15.5° |
| N1 | C1 | C2 | N2 | 2.7° | 1.0° |
| N1 | C1 | C2 | C3 | 162.6° | 178.4° |
| C1 | N1 | H1 | H12 | 119.1° | 127.0° |
| N1 | C1 | C6 | H8 | 52.2° | 78.4° |
| N1 | C1 | C6 | H9 | 66.8° | 40.9° |
| C1 | C6 | C5 | H8 | 120.5° | 120.3° |
| C1 | C6 | C5 | H9 | 120.5° | 120.4° |
| C1 | C6 | C5 | C4 | 38.3° | 51.9° |
| C6 | C1 | C2 | N2 | 158.6° | 178.5° |
| C6 | C1 | C2 | C3 | 6.7° | 2.1° |
| C6 | C1 | N1 | H1 | 39.8° | 75.9° |
| C1 | C6 | C5 | H6 | 158.7° | 67.6° |
| C1 | C6 | C5 | H7 | 82.1° | 171.5° |
| C1 | C6 | H8 | H9 | 118.4° | 119.3° |
| C6 | C1 | N1 | H12 | 79.6° | 51.0° |
| C5 | C6 | C1 | C2 | 16.4° | 19.1° |
| C6 | C5 | C4 | H6 | 120.4° | 119.4° |
| C6 | C5 | C4 | H7 | 120.4° | 119.6° |
| C6 | C5 | C4 | C3 | 51.8° | 69.9° |
| C6 | C5 | C4 | H4 | 68.7° | 170.5° |
| C6 | C5 | C4 | H5 | 172.3° | 49.7° |
| C6 | C5 | H6 | H7 | 118.8° | 120.9° |
| C5 | C6 | H8 | H9 | 118.4° | 119.3° |
| PT | N2 | C2 | C1 | 1.6° | 14.2° |
| PT | N2 | C2 | H10 | 120.3° | 116.5° |
| PT | N2 | C2 | H11 | 120.4° | 116.6° |
| PT | N2 | C2 | C3 | 161.8° | 165.3° |
| N2 | PT | N1 | H1 | 119.0° | 101.0° |
| PT | N2 | H10 | H11 | 118.9° | 127.0° |
| N2 | PT | N1 | H12 | 121.6° | 132.1° |
| C1 | C2 | N2 | C3 | 163.4° | 179.5° |
| C1 | C2 | C3 | C4 | 20.3° | 19.1° |
| C2 | C1 | N1 | H1 | 117.7° | 103.7° |
| C1 | C2 | C3 | H2 | 101.1° | 101.3° |
| C1 | C2 | C3 | H3 | 141.7° | 139.4° |
| C2 | C1 | C6 | H8 | 104.1° | 101.2° |
| C2 | C1 | C6 | H9 | 136.9° | 139.5° |
| C1 | C2 | N2 | H10 | 118.8° | 130.6° |
| C1 | C2 | N2 | H11 | 122.0° | 102.4° |
| C2 | C1 | N1 | H12 | 122.9° | 129.5° |
| C5 | C4 | C3 | C2 | 43.8° | 51.9° |
| C5 | C4 | C3 | H4 | 120.5° | 119.5° |
| C5 | C4 | C3 | H5 | 120.5° | 119.6° |
| C5 | C4 | C3 | H2 | 77.6° | 68.5° |
| C5 | C4 | C3 | H3 | 165.2° | 172.2° |
| C5 | C4 | H4 | H5 | 118.5° | 120.9° |
| C4 | C5 | H6 | H7 | 118.8° | 121.0° |
| C4 | C5 | C6 | H8 | 82.2° | 68.4° |
| C4 | C5 | C6 | H9 | 158.8° | 172.3° |
| N2 | C2 | C3 | C4 | 141.8° | 161.4° |
| N2 | C2 | C3 | H2 | 96.8° | 78.2° |
| N2 | C2 | C3 | H3 | 20.3° | 41.1° |
| C2 | N2 | H10 | H11 | 118.9° | 127.1° |
| C2 | C3 | C4 | H2 | 121.4° | 120.4° |
| C2 | C3 | C4 | H3 | 121.4° | 120.3° |
| C2 | C3 | H2 | H3 | 115.4° | 119.3° |
| C2 | C3 | C4 | H4 | 76.7° | 171.4° |
| C2 | C3 | C4 | H5 | 164.3° | 67.8° |
| C3 | C2 | N2 | H10 | 77.9° | 48.8° |
| C3 | C2 | N2 | H11 | 41.4° | 78.1° |
| C4 | C3 | H2 | H3 | 115.4° | 119.2° |
| C3 | C4 | H4 | H5 | 118.4° | 120.9° |
| C3 | C4 | C5 | H6 | 172.2° | 49.5° |
| C3 | C4 | C5 | H7 | 68.6° | 170.5° |
| H2 | C3 | C4 | H4 | 161.9° | 51.0° |
| H2 | C3 | C4 | H5 | 42.9° | 171.8° |
| H3 | C3 | C4 | H4 | 44.8° | 68.3° |
| H3 | C3 | C4 | H5 | 74.2° | 52.6° |
| H4 | C4 | C5 | H6 | 51.7° | 70.1° |
| H4 | C4 | C5 | H7 | 170.9° | 50.9° |
| H5 | C4 | C5 | H6 | 67.3° | 169.1° |
| H5 | C4 | C5 | H7 | 51.9° | 69.9° |
| H6 | C5 | C6 | H8 | 38.2° | 172.1° |
| H6 | C5 | C6 | H9 | 80.8° | 52.8° |
| H7 | C5 | C6 | H8 | 157.4° | 51.2° |
| H7 | C5 | C6 | H9 | 38.4° | 68.1° |
