MM6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N14 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.49Å | 1.55Å | |
| C13 | H131 | sing | 0.98Å | 1.10Å | |
| C13 | H132 | sing | 0.98Å | 1.10Å | |
| N14 | C1 | sing | 1.50Å | 1.46Å | |
| N14 | NI1 | sing | 1.93Å | 2.01Å | |
| C1 | C2 | sing | 1.52Å | 1.53Å | |
| C1 | H11 | sing | 0.98Å | 1.10Å | |
| C1 | H12 | sing | 0.98Å | 1.10Å | |
| NI1 | N4 | sing | 1.93Å | 2.01Å | |
| NI1 | N11 | sing | 1.93Å | 2.01Å | |
| NI1 | N7 | sing | 1.93Å | 2.01Å | |
| C12 | N11 | sing | 1.48Å | 1.47Å | |
| C12 | H121 | sing | 0.98Å | 1.10Å | |
| C12 | H122 | sing | 0.98Å | 1.10Å | |
| N11 | C10 | sing | 1.50Å | 1.46Å | |
| C10 | C9 | sing | 1.52Å | 1.53Å | |
| C10 | H101 | sing | 0.98Å | 1.10Å | |
| C10 | H102 | sing | 0.98Å | 1.10Å | |
| C9 | C8 | sing | 1.52Å | 1.53Å | |
| C9 | H91 | sing | 0.98Å | 1.10Å | |
| C9 | H92 | sing | 0.98Å | 1.10Å | |
| C8 | N7 | sing | 1.50Å | 1.46Å | |
| C8 | H81 | sing | 0.98Å | 1.10Å | |
| C8 | H82 | sing | 0.98Å | 1.10Å | |
| N7 | C6 | sing | 1.48Å | 1.46Å | |
| C6 | C5 | sing | 1.49Å | 1.54Å | |
| C6 | H61 | sing | 0.98Å | 1.10Å | |
| C6 | H62 | sing | 0.98Å | 1.10Å | |
| C5 | N4 | sing | 1.48Å | 1.46Å | |
| C5 | H51 | sing | 0.98Å | 1.10Å | |
| C5 | H52 | sing | 0.98Å | 1.10Å | |
| N4 | C3 | sing | 1.50Å | 1.46Å | |
| C3 | C2 | sing | 1.52Å | 1.53Å | |
| C3 | H31 | sing | 0.98Å | 1.10Å | |
| C3 | H32 | sing | 0.98Å | 1.10Å | |
| C2 | H21 | sing | 0.98Å | 1.10Å | |
| C2 | H22 | sing | 0.98Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C13 | C12 | 110.8° | 111.0° |
| N14 | C13 | H131 | 109.0° | 109.3° |
| N14 | C13 | H132 | 108.7° | 109.6° |
| C13 | N14 | C1 | 122.5° | 117.2° |
| C13 | N14 | NI1 | 116.7° | 111.6° |
| C12 | C13 | H131 | 109.0° | 109.4° |
| C12 | C13 | H132 | 108.7° | 109.4° |
| C13 | C12 | N11 | 111.4° | 111.0° |
| C13 | C12 | H121 | 108.8° | 109.4° |
| C13 | C12 | H122 | 108.4° | 109.4° |
| H131 | C13 | H132 | 110.5° | 108.0° |
| C1 | N14 | NI1 | 120.8° | 120.6° |
| N14 | C1 | C2 | 105.1° | 112.1° |
| N14 | C1 | H11 | 110.9° | 109.7° |
| N14 | C1 | H12 | 111.9° | 109.5° |
| N14 | NI1 | N4 | 98.2° | 100.7° |
| N14 | NI1 | N11 | 82.1° | 83.5° |
| N14 | NI1 | N7 | 179.5° | 173.8° |
| C2 | C1 | H11 | 111.0° | 109.5° |
| C2 | C1 | H12 | 111.9° | 108.9° |
| C1 | C2 | C3 | 113.0° | 114.2° |
| C1 | C2 | H21 | 108.3° | 108.8° |
| C1 | C2 | H22 | 107.5° | 108.8° |
| H11 | C1 | H12 | 106.1° | 107.0° |
| N4 | NI1 | N11 | 179.6° | 173.6° |
| N4 | NI1 | N7 | 81.4° | 83.4° |
| NI1 | N4 | C5 | 116.0° | 111.9° |
| NI1 | N4 | C3 | 121.2° | 120.7° |
| N11 | NI1 | N7 | 98.3° | 92.0° |
| NI1 | N11 | C12 | 116.2° | 113.7° |
| NI1 | N11 | C10 | 121.1° | 112.8° |
| NI1 | N7 | C8 | 120.9° | 112.7° |
| NI1 | N7 | C6 | 116.3° | 113.8° |
| N11 | C12 | H121 | 108.9° | 110.0° |
| N11 | C12 | H122 | 108.4° | 109.1° |
| C12 | N11 | C10 | 122.6° | 119.7° |
| H121 | C12 | H122 | 110.9° | 107.9° |
| N11 | C10 | C9 | 106.3° | 112.0° |
| N11 | C10 | H101 | 110.5° | 109.6° |
| N11 | C10 | H102 | 111.2° | 109.9° |
| C9 | C10 | H101 | 110.5° | 109.3° |
| C9 | C10 | H102 | 111.2° | 108.8° |
| C10 | C9 | C8 | 113.1° | 114.3° |
| C10 | C9 | H91 | 108.3° | 108.9° |
| C10 | C9 | H92 | 107.5° | 108.8° |
| H101 | C10 | H102 | 107.1° | 107.1° |
| C8 | C9 | H91 | 108.3° | 108.8° |
| C8 | C9 | H92 | 107.5° | 108.7° |
| C9 | C8 | N7 | 105.7° | 111.9° |
| C9 | C8 | H81 | 110.8° | 109.3° |
| C9 | C8 | H82 | 111.6° | 108.9° |
| H91 | C9 | H92 | 112.3° | 107.2° |
| N7 | C8 | H81 | 110.7° | 109.5° |
| N7 | C8 | H82 | 111.6° | 109.8° |
| C8 | N7 | C6 | 122.8° | 119.8° |
| H81 | C8 | H82 | 106.6° | 107.2° |
| N7 | C6 | C5 | 109.8° | 111.0° |
| N7 | C6 | H61 | 109.3° | 109.9° |
| N7 | C6 | H62 | 109.3° | 109.1° |
| C5 | C6 | H61 | 109.4° | 109.4° |
| C5 | C6 | H62 | 109.3° | 109.4° |
| C6 | C5 | N4 | 109.8° | 111.1° |
| C6 | C5 | H51 | 109.3° | 109.5° |
| C6 | C5 | H52 | 109.3° | 109.4° |
| H61 | C6 | H62 | 109.7° | 108.0° |
| N4 | C5 | H51 | 109.4° | 109.3° |
| N4 | C5 | H52 | 109.3° | 109.5° |
| C5 | N4 | C3 | 122.8° | 117.1° |
| H51 | C5 | H52 | 109.7° | 108.1° |
| N4 | C3 | C2 | 106.7° | 112.1° |
| N4 | C3 | H31 | 110.4° | 109.5° |
| N4 | C3 | H32 | 111.0° | 109.7° |
| C2 | C3 | H31 | 110.4° | 108.9° |
| C2 | C3 | H32 | 111.0° | 109.4° |
| C3 | C2 | H21 | 108.3° | 108.8° |
| C3 | C2 | H22 | 107.5° | 108.9° |
| H31 | C3 | H32 | 107.3° | 107.0° |
| H21 | C2 | H22 | 112.3° | 107.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C13 | C12 | H131 | 120.0° | 120.8° |
| N14 | C13 | C12 | H132 | 119.5° | 121.0° |
| N14 | C13 | H131 | H132 | 119.5° | 119.2° |
| C13 | N14 | C1 | NI1 | 180.0° | 141.5° |
| C13 | N14 | C1 | C2 | 147.8° | 178.9° |
| C13 | N14 | C1 | H11 | 92.2° | 59.2° |
| C13 | N14 | C1 | H12 | 26.2° | 57.9° |
| C13 | N14 | NI1 | N4 | 174.2° | 156.6° |
| C13 | N14 | NI1 | N11 | 5.5° | 28.3° |
| C13 | N14 | NI1 | N7 | 126.3° | 72.1° |
| N14 | C13 | C12 | N11 | 18.4° | 12.6° |
| N14 | C13 | C12 | H121 | 101.6° | 108.9° |
| N14 | C13 | C12 | H122 | 137.6° | 133.0° |
| C12 | C13 | H131 | H132 | 119.5° | 119.0° |
| C12 | C13 | N14 | C1 | 165.3° | 174.3° |
| C12 | C13 | N14 | NI1 | 14.7° | 29.6° |
| C13 | C12 | N11 | NI1 | 14.9° | 9.7° |
| C13 | C12 | N11 | H121 | 120.0° | 121.2° |
| C13 | C12 | N11 | H122 | 119.2° | 120.6° |
| C13 | C12 | H121 | H122 | 119.2° | 119.0° |
| C13 | C12 | N11 | C10 | 164.8° | 127.8° |
| H131 | C13 | N14 | C1 | 45.3° | 64.8° |
| H131 | C13 | N14 | NI1 | 134.7° | 150.4° |
| H131 | C13 | C12 | N11 | 138.4° | 133.4° |
| H131 | C13 | C12 | H121 | 18.4° | 11.8° |
| H131 | C13 | C12 | H122 | 102.4° | 106.2° |
| H132 | C13 | N14 | C1 | 75.3° | 53.4° |
| H132 | C13 | N14 | NI1 | 104.8° | 91.4° |
| H132 | C13 | C12 | N11 | 101.1° | 108.4° |
| H132 | C13 | C12 | H121 | 138.9° | 130.0° |
| H132 | C13 | C12 | H122 | 18.1° | 12.0° |
| N14 | C1 | C2 | H11 | 120.0° | 122.0° |
| N14 | C1 | C2 | H12 | 121.7° | 121.3° |
| N14 | C1 | H11 | H12 | 121.8° | 118.6° |
| C1 | N14 | NI1 | N4 | 5.8° | 13.2° |
| C1 | N14 | NI1 | N11 | 174.4° | 171.7° |
| C1 | N14 | NI1 | N7 | 53.7° | 144.5° |
| N14 | C1 | C2 | C3 | 85.2° | 70.0° |
| N14 | C1 | C2 | H21 | 154.8° | 168.4° |
| N14 | C1 | C2 | H22 | 33.3° | 51.8° |
| NI1 | N14 | C1 | C2 | 32.1° | 39.7° |
| NI1 | N14 | C1 | H11 | 87.9° | 82.3° |
| NI1 | N14 | C1 | H12 | 153.8° | 160.6° |
| N14 | NI1 | N4 | N11 | 136.5° | 130.7° |
| N14 | NI1 | N4 | N7 | 179.6° | 175.3° |
| N14 | NI1 | N11 | N7 | 179.6° | 175.7° |
| N14 | NI1 | N11 | C12 | 5.7° | 21.2° |
| N14 | NI1 | N11 | C10 | 173.9° | 119.3° |
| N14 | NI1 | N7 | C8 | 124.5° | 13.0° |
| N14 | NI1 | N7 | C6 | 55.2° | 153.6° |
| N14 | NI1 | N4 | C5 | 169.8° | 157.0° |
| N14 | NI1 | N4 | C3 | 10.0° | 13.0° |
| C2 | C1 | H11 | H12 | 121.8° | 117.9° |
| C1 | C2 | C3 | N4 | 81.0° | 69.7° |
| C1 | C2 | C3 | H21 | 120.0° | 121.7° |
| C1 | C2 | C3 | H22 | 118.5° | 121.8° |
| C1 | C2 | C3 | H31 | 39.0° | 168.9° |
| C1 | C2 | C3 | H32 | 157.9° | 52.3° |
| C1 | C2 | H21 | H22 | 118.6° | 117.5° |
| H11 | C1 | C2 | C3 | 34.8° | 52.1° |
| H11 | C1 | C2 | H21 | 85.2° | 69.6° |
| H11 | C1 | C2 | H22 | 153.3° | 173.9° |
| H12 | C1 | C2 | C3 | 153.2° | 168.7° |
| H12 | C1 | C2 | H21 | 33.2° | 47.1° |
| H12 | C1 | C2 | H22 | 88.4° | 69.4° |
| N4 | NI1 | N11 | N7 | 43.0° | 44.3° |
| N4 | NI1 | N11 | C12 | 142.3° | 152.7° |
| N4 | NI1 | N11 | C10 | 37.4° | 12.2° |
| N4 | NI1 | N7 | C8 | 172.4° | 119.0° |
| N4 | NI1 | N7 | C6 | 7.3° | 21.7° |
| NI1 | N4 | C5 | C6 | 23.5° | 28.1° |
| NI1 | N4 | C5 | C3 | 179.8° | 145.4° |
| NI1 | N4 | C5 | H51 | 96.5° | 148.9° |
| NI1 | N4 | C5 | H52 | 143.3° | 92.9° |
| NI1 | N4 | C3 | C2 | 24.8° | 39.2° |
| NI1 | N4 | C3 | H31 | 95.1° | 160.3° |
| NI1 | N4 | C3 | H32 | 145.9° | 82.6° |
| NI1 | N11 | C12 | C10 | 179.6° | 137.5° |
| NI1 | N11 | C12 | H121 | 105.1° | 130.9° |
| NI1 | N11 | C12 | H122 | 134.1° | 110.9° |
| NI1 | N11 | C10 | C9 | 36.5° | 64.1° |
| NI1 | N11 | C10 | H101 | 156.5° | 57.4° |
| NI1 | N11 | C10 | H102 | 84.7° | 174.8° |
| N11 | NI1 | N7 | C8 | 7.3° | 56.5° |
| N11 | NI1 | N7 | C6 | 173.0° | 162.9° |
| N11 | NI1 | N4 | C5 | 33.3° | 72.3° |
| N11 | NI1 | N4 | C3 | 146.5° | 143.7° |
| N7 | NI1 | N11 | C12 | 174.7° | 163.1° |
| N7 | NI1 | N11 | C10 | 5.7° | 56.4° |
| NI1 | N7 | C8 | C9 | 39.6° | 64.2° |
| NI1 | N7 | C8 | C6 | 179.6° | 138.0° |
| NI1 | N7 | C8 | H81 | 80.4° | 57.3° |
| NI1 | N7 | C8 | H82 | 161.0° | 174.7° |
| NI1 | N7 | C6 | C5 | 21.4° | 11.1° |
| NI1 | N7 | C6 | H61 | 141.4° | 132.2° |
| NI1 | N7 | C6 | H62 | 98.5° | 109.6° |
| N7 | NI1 | N4 | C5 | 9.8° | 27.7° |
| N7 | NI1 | N4 | C3 | 170.4° | 171.7° |
| N11 | C12 | H121 | H122 | 119.2° | 118.9° |
| C12 | N11 | C10 | C9 | 143.9° | 158.1° |
| C12 | N11 | C10 | H101 | 23.9° | 80.5° |
| C12 | N11 | C10 | H102 | 94.9° | 37.0° |
| H121 | C12 | N11 | C10 | 75.2° | 6.6° |
| H122 | C12 | N11 | C10 | 45.5° | 111.6° |
| N11 | C10 | C9 | H101 | 120.0° | 121.6° |
| N11 | C10 | C9 | H102 | 121.2° | 121.7° |
| N11 | C10 | H101 | H102 | 121.3° | 119.1° |
| N11 | C10 | C9 | C8 | 82.3° | 61.7° |
| N11 | C10 | C9 | H91 | 37.7° | 176.5° |
| N11 | C10 | C9 | H92 | 159.2° | 60.0° |
| C9 | C10 | H101 | H102 | 121.3° | 117.8° |
| C10 | C9 | C8 | H91 | 120.0° | 121.9° |
| C10 | C9 | C8 | H92 | 118.4° | 121.8° |
| C10 | C9 | H91 | H92 | 118.5° | 117.5° |
| C10 | C9 | C8 | N7 | 84.1° | 61.8° |
| C10 | C9 | C8 | H81 | 35.9° | 59.8° |
| C10 | C9 | C8 | H82 | 154.4° | 176.6° |
| H101 | C10 | C9 | C8 | 157.7° | 59.9° |
| H101 | C10 | C9 | H91 | 82.3° | 61.9° |
| H101 | C10 | C9 | H92 | 39.3° | 178.3° |
| H102 | C10 | C9 | C8 | 38.9° | 176.7° |
| H102 | C10 | C9 | H91 | 158.9° | 54.8° |
| H102 | C10 | C9 | H92 | 79.5° | 61.6° |
| C8 | C9 | H91 | H92 | 118.5° | 117.4° |
| C9 | C8 | N7 | H81 | 120.0° | 121.5° |
| C9 | C8 | N7 | H82 | 121.4° | 121.1° |
| C9 | C8 | H81 | H82 | 121.5° | 117.9° |
| C9 | C8 | N7 | C6 | 140.8° | 157.8° |
| H91 | C9 | C8 | N7 | 35.9° | 176.4° |
| H91 | C9 | C8 | H81 | 155.9° | 62.0° |
| H91 | C9 | C8 | H82 | 85.5° | 54.8° |
| H92 | C9 | C8 | N7 | 157.5° | 60.0° |
| H92 | C9 | C8 | H81 | 82.5° | 178.4° |
| H92 | C9 | C8 | H82 | 36.0° | 61.6° |
| N7 | C8 | H81 | H82 | 121.5° | 119.1° |
| C8 | N7 | C6 | C5 | 158.3° | 126.5° |
| C8 | N7 | C6 | H61 | 38.2° | 5.4° |
| C8 | N7 | C6 | H62 | 81.9° | 112.8° |
| H81 | C8 | N7 | C6 | 99.2° | 80.7° |
| H82 | C8 | N7 | C6 | 19.3° | 36.7° |
| N7 | C6 | C5 | H61 | 120.0° | 121.5° |
| N7 | C6 | C5 | H62 | 119.9° | 120.4° |
| N7 | C6 | H61 | H62 | 119.9° | 118.9° |
| N7 | C6 | C5 | N4 | 27.8° | 10.8° |
| N7 | C6 | C5 | H51 | 92.2° | 131.5° |
| N7 | C6 | C5 | H52 | 147.7° | 110.3° |
| C5 | C6 | H61 | H62 | 119.9° | 119.0° |
| C6 | C5 | N4 | H51 | 120.0° | 120.9° |
| C6 | C5 | N4 | H52 | 119.9° | 120.9° |
| C6 | C5 | H51 | H52 | 119.8° | 119.0° |
| C6 | C5 | N4 | C3 | 156.8° | 173.5° |
| H61 | C6 | C5 | N4 | 147.8° | 110.7° |
| H61 | C6 | C5 | H51 | 27.8° | 10.0° |
| H61 | C6 | C5 | H52 | 92.3° | 128.3° |
| H62 | C6 | C5 | N4 | 92.0° | 131.2° |
| H62 | C6 | C5 | H51 | 148.0° | 108.1° |
| H62 | C6 | C5 | H52 | 27.9° | 10.2° |
| N4 | C5 | H51 | H52 | 119.9° | 119.1° |
| C5 | N4 | C3 | C2 | 155.4° | 178.5° |
| C5 | N4 | C3 | H31 | 84.6° | 57.5° |
| C5 | N4 | C3 | H32 | 34.3° | 59.6° |
| H51 | C5 | N4 | C3 | 83.3° | 65.7° |
| H52 | C5 | N4 | C3 | 36.9° | 52.6° |
| N4 | C3 | C2 | H31 | 120.0° | 121.4° |
| N4 | C3 | C2 | H32 | 121.1° | 122.0° |
| N4 | C3 | H31 | H32 | 121.2° | 118.8° |
| N4 | C3 | C2 | H21 | 159.0° | 168.6° |
| N4 | C3 | C2 | H22 | 37.4° | 52.1° |
| C2 | C3 | H31 | H32 | 121.1° | 118.2° |
| C3 | C2 | H21 | H22 | 118.6° | 117.6° |
| H31 | C3 | C2 | H21 | 81.0° | 47.2° |
| H31 | C3 | C2 | H22 | 157.4° | 69.3° |
| H32 | C3 | C2 | H21 | 37.9° | 69.4° |
| H32 | C3 | C2 | H22 | 83.6° | 174.1° |
