4PN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | N7 | sing | 1.47Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.58Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | N7 | sing | 1.47Å | 1.55Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N7 | C4 | sing | 1.47Å | 0.77Å | |
| C4 | C5 | sing | 1.53Å | 1.58Å | |
| C4 | C3 | sing | 1.53Å | 1.59Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | N1 | sing | 1.47Å | 1.51Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| N1 | C2 | sing | 1.47Å | 1.52Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | N7 | 114.4° | 109.8° |
| C9 | C8 | H81 | 106.7° | 109.4° |
| C9 | C8 | H82 | 107.9° | 109.4° |
| C8 | C9 | C10 | 116.1° | 109.2° |
| C8 | C9 | H91 | 105.8° | 109.4° |
| C8 | C9 | H92 | 107.3° | 109.5° |
| N7 | C8 | H81 | 106.7° | 109.5° |
| N7 | C8 | H82 | 107.9° | 109.4° |
| C8 | N7 | C12 | 112.6° | 107.4° |
| C8 | N7 | C4 | 128.6° | 106.8° |
| H81 | C8 | H82 | 113.4° | 109.3° |
| C10 | C9 | H91 | 105.8° | 109.5° |
| C10 | C9 | H92 | 107.3° | 109.6° |
| C9 | C10 | C11 | 111.6° | 109.0° |
| C9 | C10 | H101 | 108.3° | 109.5° |
| C9 | C10 | H102 | 108.8° | 109.6° |
| H91 | C9 | H92 | 114.8° | 109.5° |
| C11 | C10 | H101 | 108.3° | 109.6° |
| C11 | C10 | H102 | 108.8° | 109.6° |
| C10 | C11 | C12 | 116.8° | 109.2° |
| C10 | C11 | H111 | 105.4° | 109.6° |
| C10 | C11 | H112 | 107.1° | 109.5° |
| H101 | C10 | H102 | 111.1° | 109.6° |
| C12 | C11 | H111 | 105.4° | 109.6° |
| C12 | C11 | H112 | 107.1° | 109.4° |
| C11 | C12 | N7 | 110.9° | 109.8° |
| C11 | C12 | H121 | 108.7° | 109.5° |
| C11 | C12 | H122 | 109.0° | 109.4° |
| H111 | C11 | H112 | 115.4° | 109.5° |
| N7 | C12 | H121 | 108.7° | 109.5° |
| N7 | C12 | H122 | 109.0° | 109.4° |
| C12 | N7 | C4 | 118.7° | 106.7° |
| H121 | C12 | H122 | 110.6° | 109.3° |
| N7 | C4 | C5 | 121.3° | 109.6° |
| N7 | C4 | C3 | 118.3° | 109.6° |
| N7 | C4 | H4 | 90.5° | 109.5° |
| C5 | C4 | C3 | 106.1° | 108.9° |
| C5 | C4 | H4 | 107.5° | 109.5° |
| C4 | C5 | C6 | 114.3° | 109.2° |
| C4 | C5 | H51 | 106.8° | 109.5° |
| C4 | C5 | H52 | 107.9° | 109.5° |
| C3 | C4 | H4 | 111.5° | 109.6° |
| C4 | C3 | C2 | 113.4° | 109.2° |
| C4 | C3 | H31 | 107.3° | 109.5° |
| C4 | C3 | H32 | 108.2° | 109.6° |
| C6 | C5 | H51 | 106.8° | 109.5° |
| C6 | C5 | H52 | 107.9° | 109.5° |
| C5 | C6 | N1 | 112.1° | 109.8° |
| C5 | C6 | H61 | 108.0° | 109.4° |
| C5 | C6 | H62 | 108.6° | 109.4° |
| H51 | C5 | H52 | 113.3° | 109.5° |
| N1 | C6 | H61 | 108.0° | 109.4° |
| N1 | C6 | H62 | 108.6° | 109.5° |
| C6 | N1 | C2 | 114.0° | 107.3° |
| C6 | N1 | H1 | 108.0° | 106.7° |
| H61 | C6 | H62 | 111.5° | 109.3° |
| C2 | N1 | H1 | 108.0° | 106.8° |
| N1 | C2 | C3 | 109.7° | 109.8° |
| N1 | C2 | H21 | 109.4° | 109.4° |
| N1 | C2 | H22 | 109.4° | 109.5° |
| C3 | C2 | H21 | 109.4° | 109.4° |
| C3 | C2 | H22 | 109.4° | 109.4° |
| C2 | C3 | H31 | 107.3° | 109.5° |
| C2 | C3 | H32 | 108.2° | 109.6° |
| H21 | C2 | H22 | 109.6° | 109.3° |
| H31 | C3 | H32 | 112.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | N7 | H81 | 117.8° | 120.2° |
| C9 | C8 | N7 | H82 | 120.0° | 120.1° |
| C9 | C8 | H81 | H82 | 118.6° | 119.8° |
| C8 | C9 | C10 | H91 | 117.0° | 119.8° |
| C8 | C9 | C10 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H92 | 118.1° | 120.1° |
| C8 | C9 | C10 | C11 | 44.6° | 55.5° |
| C8 | C9 | C10 | H101 | 74.5° | 64.4° |
| C8 | C9 | C10 | H102 | 164.6° | 175.4° |
| C9 | C8 | N7 | C12 | 49.6° | 65.6° |
| C9 | C8 | N7 | C4 | 133.3° | 179.7° |
| N7 | C8 | H81 | H82 | 118.6° | 119.8° |
| N7 | C8 | C9 | C10 | 1.6° | 61.3° |
| N7 | C8 | C9 | H91 | 118.6° | 58.5° |
| N7 | C8 | C9 | H92 | 118.4° | 178.6° |
| C8 | N7 | C12 | C11 | 54.4° | 65.5° |
| C8 | N7 | C12 | C4 | 177.4° | 114.2° |
| C8 | N7 | C12 | H121 | 173.8° | 174.2° |
| C8 | N7 | C12 | H122 | 65.6° | 54.5° |
| C8 | N7 | C4 | C5 | 57.5° | 180.0° |
| C8 | N7 | C4 | C3 | 76.7° | 60.5° |
| C8 | N7 | C4 | H4 | 168.4° | 59.8° |
| H81 | C8 | C9 | C10 | 119.5° | 178.5° |
| H81 | C8 | C9 | H91 | 123.6° | 61.6° |
| H81 | C8 | C9 | H92 | 0.5° | 58.5° |
| H81 | C8 | N7 | C12 | 68.2° | 174.3° |
| H81 | C8 | N7 | C4 | 108.9° | 60.2° |
| H82 | C8 | C9 | C10 | 118.4° | 58.8° |
| H82 | C8 | C9 | H91 | 1.4° | 178.6° |
| H82 | C8 | C9 | H92 | 121.6° | 61.3° |
| H82 | C8 | N7 | C12 | 169.6° | 54.5° |
| H82 | C8 | N7 | C4 | 13.3° | 59.6° |
| C10 | C9 | H91 | H92 | 118.2° | 120.2° |
| C9 | C10 | C11 | H101 | 119.1° | 119.9° |
| C9 | C10 | C11 | H102 | 120.0° | 119.9° |
| C9 | C10 | H101 | H102 | 119.5° | 120.2° |
| C9 | C10 | C11 | C12 | 38.3° | 55.5° |
| C9 | C10 | C11 | H111 | 154.9° | 175.5° |
| C9 | C10 | C11 | H112 | 81.7° | 64.3° |
| H91 | C9 | C10 | C11 | 161.6° | 64.3° |
| H91 | C9 | C10 | H101 | 42.5° | 175.8° |
| H91 | C9 | C10 | H102 | 78.5° | 55.6° |
| H92 | C9 | C10 | C11 | 75.4° | 175.5° |
| H92 | C9 | C10 | H101 | 165.5° | 55.6° |
| H92 | C9 | C10 | H102 | 44.6° | 64.6° |
| C11 | C10 | H101 | H102 | 119.4° | 120.3° |
| C10 | C11 | C12 | H111 | 116.6° | 120.0° |
| C10 | C11 | C12 | H112 | 120.0° | 119.9° |
| C10 | C11 | H111 | H112 | 118.0° | 120.1° |
| C10 | C11 | C12 | N7 | 9.6° | 61.3° |
| C10 | C11 | C12 | H121 | 129.0° | 178.5° |
| C10 | C11 | C12 | H122 | 110.4° | 58.8° |
| H101 | C10 | C11 | C12 | 80.8° | 64.3° |
| H101 | C10 | C11 | H111 | 35.8° | 55.7° |
| H101 | C10 | C11 | H112 | 159.2° | 175.8° |
| H102 | C10 | C11 | C12 | 158.3° | 175.4° |
| H102 | C10 | C11 | H111 | 85.1° | 64.6° |
| H102 | C10 | C11 | H112 | 38.3° | 55.6° |
| C12 | C11 | H111 | H112 | 117.9° | 120.1° |
| C11 | C12 | N7 | H121 | 119.4° | 120.2° |
| C11 | C12 | N7 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 119.6° | 119.7° |
| C11 | C12 | N7 | C4 | 128.2° | 179.7° |
| H111 | C11 | C12 | N7 | 107.0° | 178.7° |
| H111 | C11 | C12 | H121 | 12.4° | 58.4° |
| H111 | C11 | C12 | H122 | 133.0° | 61.2° |
| H112 | C11 | C12 | N7 | 129.6° | 58.6° |
| H112 | C11 | C12 | H121 | 111.0° | 61.7° |
| H112 | C11 | C12 | H122 | 9.7° | 178.7° |
| N7 | C12 | H121 | H122 | 119.6° | 119.8° |
| C12 | N7 | C4 | C5 | 125.5° | 65.5° |
| C12 | N7 | C4 | C3 | 100.3° | 175.1° |
| C12 | N7 | C4 | H4 | 14.6° | 54.8° |
| H121 | C12 | N7 | C4 | 8.8° | 60.1° |
| H122 | C12 | N7 | C4 | 111.8° | 59.7° |
| N7 | C4 | C5 | C3 | 139.0° | 119.9° |
| N7 | C4 | C5 | H4 | 101.6° | 120.2° |
| N7 | C4 | C3 | H4 | 102.9° | 120.2° |
| N7 | C4 | C5 | C6 | 179.5° | 175.4° |
| N7 | C4 | C5 | H51 | 62.7° | 64.6° |
| N7 | C4 | C5 | H52 | 59.5° | 55.5° |
| N7 | C4 | C3 | C2 | 157.6° | 175.4° |
| N7 | C4 | C3 | H31 | 39.3° | 55.5° |
| N7 | C4 | C3 | H32 | 82.4° | 64.6° |
| C5 | C4 | C3 | H4 | 116.7° | 119.9° |
| C4 | C5 | C6 | H51 | 117.9° | 120.0° |
| C4 | C5 | C6 | H52 | 120.0° | 119.9° |
| C4 | C5 | H51 | H52 | 118.7° | 120.1° |
| C4 | C5 | C6 | N1 | 15.6° | 61.4° |
| C4 | C5 | C6 | H61 | 103.3° | 58.7° |
| C4 | C5 | C6 | H62 | 135.6° | 178.5° |
| C5 | C4 | C3 | C2 | 62.0° | 55.5° |
| C5 | C4 | C3 | H31 | 179.7° | 64.4° |
| C5 | C4 | C3 | H32 | 58.0° | 175.5° |
| C3 | C4 | C5 | C6 | 41.6° | 55.5° |
| C3 | C4 | C5 | H51 | 76.3° | 175.5° |
| C3 | C4 | C5 | H52 | 161.6° | 64.4° |
| C4 | C3 | C2 | N1 | 21.1° | 61.4° |
| C4 | C3 | C2 | H31 | 118.3° | 119.9° |
| C4 | C3 | C2 | H32 | 120.0° | 120.0° |
| C4 | C3 | C2 | H21 | 141.1° | 58.8° |
| C4 | C3 | C2 | H22 | 98.8° | 178.5° |
| C4 | C3 | H31 | H32 | 118.9° | 120.1° |
| H4 | C4 | C5 | C6 | 77.8° | 64.4° |
| H4 | C4 | C5 | H51 | 164.3° | 55.6° |
| H4 | C4 | C5 | H52 | 42.2° | 175.7° |
| H4 | C4 | C3 | C2 | 54.7° | 64.3° |
| H4 | C4 | C3 | H31 | 63.6° | 175.8° |
| H4 | C4 | C3 | H32 | 174.7° | 55.7° |
| C6 | C5 | H51 | H52 | 118.7° | 120.1° |
| C5 | C6 | N1 | H61 | 118.9° | 120.1° |
| C5 | C6 | N1 | H62 | 120.0° | 120.1° |
| C5 | C6 | H61 | H62 | 119.3° | 119.8° |
| C5 | C6 | N1 | C2 | 61.9° | 65.6° |
| C5 | C6 | N1 | H1 | 58.1° | 179.7° |
| H51 | C5 | C6 | N1 | 133.5° | 178.7° |
| H51 | C5 | C6 | H61 | 14.6° | 61.2° |
| H51 | C5 | C6 | H62 | 106.5° | 58.5° |
| H52 | C5 | C6 | N1 | 104.4° | 58.5° |
| H52 | C5 | C6 | H61 | 136.7° | 178.6° |
| H52 | C5 | C6 | H62 | 15.6° | 61.7° |
| N1 | C6 | H61 | H62 | 119.3° | 119.9° |
| C6 | N1 | C2 | H1 | 120.0° | 114.1° |
| C6 | N1 | C2 | C3 | 40.7° | 65.6° |
| C6 | N1 | C2 | H21 | 79.2° | 54.5° |
| C6 | N1 | C2 | H22 | 160.7° | 174.3° |
| H61 | C6 | N1 | C2 | 56.9° | 54.5° |
| H61 | C6 | N1 | H1 | 176.9° | 59.7° |
| H62 | C6 | N1 | C2 | 178.1° | 174.3° |
| H62 | C6 | N1 | H1 | 61.9° | 60.1° |
| N1 | C2 | C3 | H21 | 119.9° | 120.1° |
| N1 | C2 | C3 | H22 | 120.0° | 120.2° |
| N1 | C2 | H21 | H22 | 119.9° | 119.9° |
| N1 | C2 | C3 | H31 | 139.4° | 58.5° |
| N1 | C2 | C3 | H32 | 98.9° | 178.6° |
| H1 | N1 | C2 | C3 | 79.3° | 179.7° |
| H1 | N1 | C2 | H21 | 160.8° | 59.6° |
| H1 | N1 | C2 | H22 | 40.7° | 60.1° |
| C3 | C2 | H21 | H22 | 120.0° | 119.8° |
| C2 | C3 | H31 | H32 | 118.9° | 120.2° |
| H21 | C2 | C3 | H31 | 100.6° | 178.7° |
| H21 | C2 | C3 | H32 | 21.1° | 61.2° |
| H22 | C2 | C3 | H31 | 19.4° | 61.6° |
| H22 | C2 | C3 | H32 | 141.2° | 58.5° |
