NYP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8N | N8 | sing | 1.47Å | 1.46Å | |
| C8N | H8N1 | sing | 1.09Å | 1.12Å | |
| C8N | H8N2 | sing | 1.09Å | 1.12Å | |
| C8N | H8N3 | sing | 1.09Å | 1.11Å | |
| N8 | C9 | doub | 1.30Å | 1.32Å | |
| N8 | C7 | sing | 1.46Å | 1.46Å | |
| C9 | C10 | sing | 1.47Å | 1.50Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | doub | 1.33Å | 1.33Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C7 | C1 | sing | 1.53Å | 1.50Å | |
| C7 | HC71 | sing | 1.09Å | 1.12Å | |
| C7 | HC72 | sing | 1.09Å | 1.12Å | |
| C1 | C2 | sing | 1.53Å | 1.39Å | |
| C1 | C6 | sing | 1.53Å | 1.38Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.40Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.50Å | 1.40Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | doub | 1.29Å | 1.39Å | |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.50Å | 1.40Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C8N | H8N1 | 118.3° | 109.5° |
| N8 | C8N | H8N2 | 109.0° | 109.5° |
| N8 | C8N | H8N3 | 109.0° | 109.5° |
| C8N | N8 | C9 | 118.3° | 120.0° |
| C8N | N8 | C7 | 124.5° | 120.0° |
| H8N1 | C8N | H8N2 | 109.1° | 109.4° |
| H8N1 | C8N | H8N3 | 109.0° | 109.5° |
| H8N2 | C8N | H8N3 | 101.0° | 109.4° |
| C9 | N8 | C7 | 116.6° | 120.0° |
| N8 | C9 | C10 | 116.2° | 120.0° |
| N8 | C9 | H9 | 121.9° | 120.0° |
| N8 | C7 | C1 | 117.3° | 109.5° |
| N8 | C7 | HC71 | 109.4° | 109.5° |
| N8 | C7 | HC72 | 109.4° | 109.4° |
| C10 | C9 | H9 | 121.9° | 120.0° |
| C9 | C10 | C11 | 116.9° | 120.0° |
| C9 | C10 | H10 | 121.6° | 120.0° |
| C11 | C10 | H10 | 121.6° | 120.0° |
| C10 | C11 | H11 | 115.8° | 120.0° |
| C10 | C11 | H111 | 116.9° | 120.0° |
| H11 | C11 | H111 | 127.3° | 120.0° |
| C1 | C7 | HC71 | 109.4° | 109.5° |
| C1 | C7 | HC72 | 109.4° | 109.5° |
| C7 | C1 | C2 | 118.7° | 109.6° |
| C7 | C1 | C6 | 120.5° | 109.7° |
| C7 | C1 | H1 | 100.8° | 109.7° |
| HC71 | C7 | HC72 | 100.7° | 109.5° |
| C2 | C1 | C6 | 120.7° | 108.6° |
| C2 | C1 | H1 | 98.4° | 109.6° |
| C1 | C2 | C3 | 119.6° | 108.4° |
| C1 | C2 | H2 | 108.6° | 109.6° |
| C1 | C2 | H21 | 108.6° | 109.7° |
| C6 | C1 | H1 | 74.4° | 109.6° |
| C1 | C6 | C5 | 120.0° | 110.1° |
| C1 | C6 | H6 | 108.4° | 109.7° |
| C1 | C6 | H61 | 108.4° | 109.0° |
| C3 | C2 | H2 | 108.6° | 109.7° |
| C3 | C2 | H21 | 108.6° | 109.6° |
| C2 | C3 | C4 | 120.3° | 110.1° |
| C2 | C3 | H3 | 108.4° | 109.3° |
| C2 | C3 | H31 | 108.3° | 109.4° |
| H2 | C2 | H21 | 101.4° | 109.8° |
| C4 | C3 | H3 | 108.3° | 109.4° |
| C4 | C3 | H31 | 108.3° | 109.4° |
| C3 | C4 | C5 | 119.4° | 124.1° |
| C3 | C4 | H4 | 120.3° | 118.0° |
| H3 | C3 | H31 | 101.6° | 109.3° |
| C5 | C4 | H4 | 120.3° | 118.0° |
| C4 | C5 | C6 | 120.0° | 124.1° |
| C4 | C5 | H5 | 120.0° | 117.9° |
| C6 | C5 | H5 | 120.0° | 117.9° |
| C5 | C6 | H6 | 108.4° | 109.3° |
| C5 | C6 | H61 | 108.4° | 109.4° |
| H6 | C6 | H61 | 101.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C8N | H8N1 | H8N2 | 125.3° | 120.0° |
| N8 | C8N | H8N1 | H8N3 | 125.3° | 120.1° |
| N8 | C8N | H8N2 | H8N3 | 114.7° | 120.0° |
| C8N | N8 | C9 | C7 | 171.5° | 180.0° |
| C8N | N8 | C9 | C10 | 4.1° | 5.4° |
| C8N | N8 | C9 | H9 | 175.9° | 174.6° |
| C8N | N8 | C7 | C1 | 39.3° | 65.0° |
| C8N | N8 | C7 | HC71 | 164.6° | 55.0° |
| C8N | N8 | C7 | HC72 | 85.9° | 175.0° |
| H8N1 | C8N | H8N2 | H8N3 | 114.8° | 120.0° |
| H8N1 | C8N | N8 | C9 | 180.0° | 175.0° |
| H8N1 | C8N | N8 | C7 | 9.2° | 5.0° |
| H8N2 | C8N | N8 | C9 | 54.7° | 65.1° |
| H8N2 | C8N | N8 | C7 | 116.1° | 114.9° |
| H8N3 | C8N | N8 | C9 | 54.7° | 54.9° |
| H8N3 | C8N | N8 | C7 | 134.5° | 125.1° |
| N8 | C9 | C10 | H9 | 180.0° | 180.0° |
| N8 | C9 | C10 | C11 | 153.4° | 174.9° |
| N8 | C9 | C10 | H10 | 26.6° | 5.2° |
| C9 | N8 | C7 | C1 | 149.7° | 115.0° |
| C9 | N8 | C7 | HC71 | 24.5° | 125.0° |
| C9 | N8 | C7 | HC72 | 85.0° | 5.0° |
| C7 | N8 | C9 | C10 | 175.6° | 174.6° |
| C7 | N8 | C9 | H9 | 4.4° | 5.4° |
| N8 | C7 | C1 | HC71 | 125.3° | 120.0° |
| N8 | C7 | C1 | HC72 | 125.3° | 119.9° |
| N8 | C7 | HC71 | HC72 | 115.2° | 120.0° |
| N8 | C7 | C1 | C2 | 149.7° | 175.4° |
| N8 | C7 | C1 | C6 | 34.3° | 65.4° |
| N8 | C7 | C1 | H1 | 43.9° | 55.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H11 | 0.0° | 0.1° |
| C9 | C10 | C11 | H111 | 180.0° | 180.0° |
| H9 | C9 | C10 | C11 | 26.6° | 5.1° |
| H9 | C9 | C10 | H10 | 153.4° | 174.9° |
| C10 | C11 | H11 | H111 | 180.0° | 179.9° |
| H10 | C10 | C11 | H11 | 180.0° | 180.0° |
| H10 | C10 | C11 | H111 | 0.0° | 0.1° |
| C1 | C7 | HC71 | HC72 | 115.1° | 120.0° |
| C7 | C1 | C2 | C6 | 175.9° | 119.8° |
| C7 | C1 | C2 | H1 | 107.3° | 120.4° |
| C7 | C1 | C6 | H1 | 93.6° | 120.5° |
| C7 | C1 | C2 | C3 | 176.8° | 172.9° |
| C7 | C1 | C2 | H2 | 57.9° | 67.4° |
| C7 | C1 | C2 | H21 | 51.5° | 53.2° |
| C7 | C1 | C6 | C5 | 177.4° | 168.9° |
| C7 | C1 | C6 | H6 | 57.3° | 70.7° |
| C7 | C1 | C6 | H61 | 52.2° | 48.9° |
| HC71 | C7 | C1 | C2 | 85.0° | 55.4° |
| HC71 | C7 | C1 | C6 | 91.0° | 174.6° |
| HC71 | C7 | C1 | H1 | 169.1° | 65.0° |
| HC72 | C7 | C1 | C2 | 24.5° | 64.6° |
| HC72 | C7 | C1 | C6 | 159.6° | 54.5° |
| HC72 | C7 | C1 | H1 | 81.4° | 175.0° |
| C2 | C1 | C6 | H1 | 90.6° | 119.7° |
| C1 | C2 | C3 | H2 | 125.3° | 119.7° |
| C1 | C2 | C3 | H21 | 125.3° | 119.7° |
| C1 | C2 | H2 | H21 | 114.3° | 120.5° |
| C1 | C2 | C3 | C4 | 0.1° | 49.5° |
| C1 | C2 | C3 | H3 | 125.4° | 169.6° |
| C1 | C2 | C3 | H31 | 125.1° | 70.8° |
| C2 | C1 | C6 | C5 | 1.5° | 49.1° |
| C2 | C1 | C6 | H6 | 126.8° | 169.5° |
| C2 | C1 | C6 | H61 | 123.7° | 70.9° |
| C6 | C1 | C2 | C3 | 0.9° | 67.3° |
| C6 | C1 | C2 | H2 | 126.1° | 52.4° |
| C6 | C1 | C2 | H21 | 124.4° | 173.0° |
| C1 | C6 | C5 | C4 | 1.5° | 16.7° |
| C1 | C6 | C5 | H6 | 125.3° | 120.7° |
| C1 | C6 | C5 | H61 | 125.3° | 119.8° |
| C1 | C6 | C5 | H5 | 178.5° | 163.0° |
| C1 | C6 | H6 | H61 | 114.1° | 119.5° |
| H1 | C1 | C2 | C3 | 75.9° | 52.4° |
| H1 | C1 | C2 | H2 | 49.4° | 172.1° |
| H1 | C1 | C2 | H21 | 158.8° | 67.2° |
| H1 | C1 | C6 | C5 | 89.0° | 70.6° |
| H1 | C1 | C6 | H6 | 36.2° | 49.8° |
| H1 | C1 | C6 | H61 | 145.7° | 169.4° |
| C3 | C2 | H2 | H21 | 114.3° | 120.5° |
| C2 | C3 | C4 | H3 | 125.3° | 120.2° |
| C2 | C3 | C4 | H31 | 125.3° | 120.2° |
| C2 | C3 | H3 | H31 | 114.0° | 119.7° |
| C2 | C3 | C4 | C5 | 0.1° | 17.2° |
| C2 | C3 | C4 | H4 | 179.9° | 162.9° |
| H2 | C2 | C3 | C4 | 125.4° | 70.3° |
| H2 | C2 | C3 | H3 | 109.3° | 49.9° |
| H2 | C2 | C3 | H31 | 0.1° | 169.5° |
| H21 | C2 | C3 | C4 | 125.1° | 169.1° |
| H21 | C2 | C3 | H3 | 0.1° | 70.7° |
| H21 | C2 | C3 | H31 | 109.6° | 48.9° |
| C4 | C3 | H3 | H31 | 114.0° | 119.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | H5 | 179.2° | 179.5° |
| H3 | C3 | C4 | C5 | 125.4° | 137.3° |
| H3 | C3 | C4 | H4 | 54.6° | 42.7° |
| H31 | C3 | C4 | C5 | 125.1° | 103.1° |
| H31 | C3 | C4 | H4 | 54.9° | 76.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 126.8° | 137.4° |
| C4 | C5 | C6 | H61 | 123.8° | 103.1° |
| H4 | C4 | C5 | C6 | 179.2° | 179.8° |
| H4 | C4 | C5 | H5 | 0.8° | 0.5° |
| C5 | C6 | H6 | H61 | 114.1° | 119.6° |
| H5 | C5 | C6 | H6 | 53.2° | 42.4° |
| H5 | C5 | C6 | H61 | 56.3° | 77.2° |
