DDQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | O1 | sing | 1.46Å | 1.21Å | |
| N1 | CM1 | sing | 1.47Å | 1.45Å | |
| N1 | CM2 | sing | 1.47Å | 1.44Å | |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| CM1 | HM11 | sing | 1.09Å | 1.11Å | |
| CM1 | HM12 | sing | 1.09Å | 1.11Å | |
| CM1 | HM13 | sing | 1.09Å | 1.12Å | |
| CM2 | HM21 | sing | 1.09Å | 1.11Å | |
| CM2 | HM22 | sing | 1.09Å | 1.11Å | |
| CM2 | HM23 | sing | 1.09Å | 1.11Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N1 | CM1 | 111.0° | 109.5° |
| O1 | N1 | CM2 | 108.4° | 109.5° |
| O1 | N1 | C1 | 115.8° | 109.5° |
| CM1 | N1 | CM2 | 96.7° | 109.4° |
| CM1 | N1 | C1 | 105.8° | 109.5° |
| N1 | CM1 | HM11 | 110.9° | 109.5° |
| N1 | CM1 | HM12 | 111.6° | 109.5° |
| N1 | CM1 | HM13 | 111.6° | 109.4° |
| CM2 | N1 | C1 | 117.4° | 109.5° |
| N1 | CM2 | HM21 | 108.4° | 109.5° |
| N1 | CM2 | HM22 | 112.6° | 109.5° |
| N1 | CM2 | HM23 | 112.6° | 109.5° |
| N1 | C1 | C2 | 113.2° | 109.4° |
| N1 | C1 | H11 | 110.9° | 109.5° |
| N1 | C1 | H12 | 110.9° | 109.5° |
| HM11 | CM1 | HM12 | 111.7° | 109.5° |
| HM11 | CM1 | HM13 | 111.7° | 109.4° |
| HM12 | CM1 | HM13 | 98.8° | 109.4° |
| HM21 | CM2 | HM22 | 112.6° | 109.4° |
| HM21 | CM2 | HM23 | 112.6° | 109.4° |
| HM22 | CM2 | HM23 | 97.9° | 109.5° |
| C2 | C1 | H11 | 110.8° | 109.5° |
| C2 | C1 | H12 | 110.8° | 109.5° |
| C1 | C2 | C3 | 110.3° | 109.5° |
| C1 | C2 | H21 | 111.9° | 109.5° |
| C1 | C2 | H22 | 111.9° | 109.5° |
| H11 | C1 | H12 | 99.5° | 109.5° |
| C3 | C2 | H21 | 111.9° | 109.4° |
| C3 | C2 | H22 | 111.9° | 109.4° |
| C2 | C3 | C4 | 106.6° | 109.5° |
| C2 | C3 | H31 | 113.3° | 109.5° |
| C2 | C3 | H32 | 113.3° | 109.5° |
| H21 | C2 | H22 | 98.5° | 109.5° |
| C4 | C3 | H31 | 113.3° | 109.5° |
| C4 | C3 | H32 | 113.2° | 109.4° |
| C3 | C4 | C5 | 113.8° | 109.5° |
| C3 | C4 | H41 | 110.6° | 109.5° |
| C3 | C4 | H42 | 110.7° | 109.4° |
| H31 | C3 | H32 | 97.2° | 109.4° |
| C5 | C4 | H41 | 110.6° | 109.5° |
| C5 | C4 | H42 | 110.6° | 109.5° |
| C4 | C5 | C6 | 104.2° | 109.5° |
| C4 | C5 | H51 | 114.2° | 109.5° |
| C4 | C5 | H52 | 114.2° | 109.5° |
| H41 | C4 | H42 | 99.7° | 109.5° |
| C6 | C5 | H51 | 114.2° | 109.4° |
| C6 | C5 | H52 | 114.2° | 109.5° |
| C5 | C6 | C7 | 106.3° | 109.5° |
| C5 | C6 | H61 | 113.4° | 109.4° |
| C5 | C6 | H62 | 113.4° | 109.5° |
| H51 | C5 | H52 | 96.2° | 109.5° |
| C7 | C6 | H61 | 113.4° | 109.4° |
| C7 | C6 | H62 | 113.4° | 109.5° |
| C6 | C7 | C8 | 112.8° | 109.4° |
| C6 | C7 | H71 | 111.0° | 109.5° |
| C6 | C7 | H72 | 111.0° | 109.4° |
| H61 | C6 | H62 | 97.2° | 109.5° |
| C8 | C7 | H71 | 110.9° | 109.5° |
| C8 | C7 | H72 | 110.9° | 109.5° |
| C7 | C8 | C9 | 101.1° | 109.5° |
| C7 | C8 | H81 | 115.4° | 109.5° |
| C7 | C8 | H82 | 115.5° | 109.4° |
| H71 | C7 | H72 | 99.3° | 109.5° |
| C9 | C8 | H81 | 115.4° | 109.5° |
| C9 | C8 | H82 | 115.4° | 109.5° |
| C8 | C9 | C10 | 110.7° | 109.5° |
| C8 | C9 | H91 | 111.8° | 109.5° |
| C8 | C9 | H92 | 111.8° | 109.5° |
| H81 | C8 | H82 | 95.0° | 109.5° |
| C10 | C9 | H91 | 111.7° | 109.5° |
| C10 | C9 | H92 | 111.7° | 109.5° |
| C9 | C10 | H101 | 110.8° | 109.5° |
| C9 | C10 | H102 | 111.8° | 109.5° |
| C9 | C10 | H103 | 111.8° | 109.4° |
| H91 | C9 | H92 | 98.7° | 109.5° |
| H101 | C10 | H102 | 111.7° | 109.5° |
| H101 | C10 | H103 | 111.7° | 109.5° |
| H102 | C10 | H103 | 98.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N1 | CM1 | CM2 | 112.7° | 120.0° |
| O1 | N1 | CM1 | C1 | 126.3° | 120.0° |
| O1 | N1 | CM2 | C1 | 133.6° | 120.0° |
| O1 | N1 | CM1 | HM11 | 180.0° | 179.9° |
| O1 | N1 | CM1 | HM12 | 54.7° | 60.0° |
| O1 | N1 | CM1 | HM13 | 54.7° | 60.0° |
| O1 | N1 | CM2 | HM21 | 180.0° | 60.0° |
| O1 | N1 | CM2 | HM22 | 54.7° | 60.0° |
| O1 | N1 | CM2 | HM23 | 54.8° | 180.0° |
| O1 | N1 | C1 | C2 | 78.2° | 60.0° |
| O1 | N1 | C1 | H11 | 47.0° | 180.0° |
| O1 | N1 | C1 | H12 | 156.6° | 60.0° |
| CM1 | N1 | CM2 | C1 | 111.7° | 120.0° |
| N1 | CM1 | HM11 | HM12 | 125.2° | 120.1° |
| N1 | CM1 | HM11 | HM13 | 125.2° | 120.0° |
| N1 | CM1 | HM12 | HM13 | 117.5° | 120.0° |
| CM1 | N1 | CM2 | HM21 | 65.3° | 180.0° |
| CM1 | N1 | CM2 | HM22 | 60.0° | 60.1° |
| CM1 | N1 | CM2 | HM23 | 169.5° | 60.0° |
| CM1 | N1 | C1 | C2 | 158.5° | 60.0° |
| CM1 | N1 | C1 | H11 | 76.3° | 60.0° |
| CM1 | N1 | C1 | H12 | 33.2° | 180.0° |
| CM2 | N1 | CM1 | HM11 | 67.3° | 60.0° |
| CM2 | N1 | CM1 | HM12 | 167.4° | 60.0° |
| CM2 | N1 | CM1 | HM13 | 57.9° | 180.0° |
| N1 | CM2 | HM21 | HM22 | 125.3° | 120.0° |
| N1 | CM2 | HM21 | HM23 | 125.2° | 120.0° |
| N1 | CM2 | HM22 | HM23 | 118.5° | 120.1° |
| CM2 | N1 | C1 | C2 | 52.0° | 180.0° |
| CM2 | N1 | C1 | H11 | 177.2° | 60.0° |
| CM2 | N1 | C1 | H12 | 73.2° | 60.0° |
| C1 | N1 | CM1 | HM11 | 53.7° | 59.9° |
| C1 | N1 | CM1 | HM12 | 71.6° | 180.0° |
| C1 | N1 | CM1 | HM13 | 178.9° | 60.0° |
| C1 | N1 | CM2 | HM21 | 46.4° | 60.0° |
| C1 | N1 | CM2 | HM22 | 171.7° | 180.0° |
| C1 | N1 | CM2 | HM23 | 78.8° | 60.0° |
| N1 | C1 | C2 | H11 | 125.2° | 120.0° |
| N1 | C1 | C2 | H12 | 125.2° | 120.0° |
| N1 | C1 | H11 | H12 | 116.8° | 120.0° |
| N1 | C1 | C2 | C3 | 147.4° | 180.0° |
| N1 | C1 | C2 | H21 | 22.1° | 60.1° |
| N1 | C1 | C2 | H22 | 87.3° | 60.0° |
| HM11 | CM1 | HM12 | HM13 | 117.6° | 119.9° |
| HM21 | CM2 | HM22 | HM23 | 118.5° | 120.0° |
| C2 | C1 | H11 | H12 | 116.7° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 119.9° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 117.8° | 120.1° |
| C1 | C2 | C3 | C4 | 124.6° | 180.0° |
| C1 | C2 | C3 | H31 | 0.6° | 60.0° |
| C1 | C2 | C3 | H32 | 110.2° | 60.0° |
| H11 | C1 | C2 | C3 | 87.4° | 60.0° |
| H11 | C1 | C2 | H21 | 147.3° | 180.0° |
| H11 | C1 | C2 | H22 | 37.9° | 60.0° |
| H12 | C1 | C2 | C3 | 22.1° | 60.0° |
| H12 | C1 | C2 | H21 | 103.1° | 59.9° |
| H12 | C1 | C2 | H22 | 147.4° | 180.0° |
| C3 | C2 | H21 | H22 | 117.8° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.2° | 120.0° |
| C2 | C3 | H31 | H32 | 119.2° | 120.0° |
| C2 | C3 | C4 | C5 | 135.6° | 180.0° |
| C2 | C3 | C4 | H41 | 10.4° | 59.9° |
| C2 | C3 | C4 | H42 | 99.1° | 60.0° |
| H21 | C2 | C3 | C4 | 110.1° | 60.0° |
| H21 | C2 | C3 | H31 | 124.6° | 179.9° |
| H21 | C2 | C3 | H32 | 15.1° | 60.0° |
| H22 | C2 | C3 | C4 | 0.7° | 60.0° |
| H22 | C2 | C3 | H31 | 125.9° | 60.1° |
| H22 | C2 | C3 | H32 | 124.5° | 180.0° |
| C4 | C3 | H31 | H32 | 119.2° | 120.0° |
| C3 | C4 | C5 | H41 | 125.2° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 119.9° |
| C3 | C4 | H41 | H42 | 116.5° | 119.9° |
| C3 | C4 | C5 | C6 | 111.7° | 180.0° |
| C3 | C4 | C5 | H51 | 13.6° | 60.0° |
| C3 | C4 | C5 | H52 | 123.0° | 60.0° |
| H31 | C3 | C4 | C5 | 99.1° | 60.0° |
| H31 | C3 | C4 | H41 | 135.7° | 180.0° |
| H31 | C3 | C4 | H42 | 26.2° | 60.0° |
| H32 | C3 | C4 | C5 | 10.3° | 60.0° |
| H32 | C3 | C4 | H41 | 114.9° | 60.1° |
| H32 | C3 | C4 | H42 | 135.6° | 180.0° |
| C5 | C4 | H41 | H42 | 116.5° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 120.1° | 120.0° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C4 | C5 | C6 | H61 | 55.0° | 60.1° |
| C4 | C5 | C6 | H62 | 54.5° | 60.0° |
| H41 | C4 | C5 | C6 | 123.0° | 60.0° |
| H41 | C4 | C5 | H51 | 111.7° | 180.0° |
| H41 | C4 | C5 | H52 | 2.3° | 60.0° |
| H42 | C4 | C5 | C6 | 13.6° | 60.0° |
| H42 | C4 | C5 | H51 | 138.9° | 59.9° |
| H42 | C4 | C5 | H52 | 111.7° | 180.0° |
| C6 | C5 | H51 | H52 | 120.1° | 120.0° |
| C5 | C6 | C7 | H61 | 125.2° | 119.9° |
| C5 | C6 | C7 | H62 | 125.2° | 120.0° |
| C5 | C6 | H61 | H62 | 119.3° | 120.0° |
| C5 | C6 | C7 | C8 | 30.5° | 180.0° |
| C5 | C6 | C7 | H71 | 155.7° | 60.0° |
| C5 | C6 | C7 | H72 | 94.7° | 60.0° |
| H51 | C5 | C6 | C7 | 54.5° | 60.0° |
| H51 | C5 | C6 | H61 | 179.7° | 179.9° |
| H51 | C5 | C6 | H62 | 70.8° | 60.0° |
| H52 | C5 | C6 | C7 | 54.9° | 60.0° |
| H52 | C5 | C6 | H61 | 70.3° | 60.0° |
| H52 | C5 | C6 | H62 | 179.8° | 180.0° |
| C7 | C6 | H61 | H62 | 119.3° | 120.0° |
| C6 | C7 | C8 | H71 | 125.3° | 120.0° |
| C6 | C7 | C8 | H72 | 125.3° | 119.9° |
| C6 | C7 | H71 | H72 | 116.9° | 120.0° |
| C6 | C7 | C8 | C9 | 150.7° | 180.0° |
| C6 | C7 | C8 | H81 | 25.5° | 60.0° |
| C6 | C7 | C8 | H82 | 84.0° | 60.0° |
| H61 | C6 | C7 | C8 | 94.7° | 60.0° |
| H61 | C6 | C7 | H71 | 30.5° | 180.0° |
| H61 | C6 | C7 | H72 | 140.1° | 59.9° |
| H62 | C6 | C7 | C8 | 155.8° | 60.0° |
| H62 | C6 | C7 | H71 | 79.0° | 60.0° |
| H62 | C6 | C7 | H72 | 30.5° | 180.0° |
| C8 | C7 | H71 | H72 | 116.8° | 120.1° |
| C7 | C8 | C9 | H81 | 125.3° | 120.1° |
| C7 | C8 | C9 | H82 | 125.3° | 120.0° |
| C7 | C8 | H81 | H82 | 121.3° | 120.0° |
| C7 | C8 | C9 | C10 | 164.4° | 180.0° |
| C7 | C8 | C9 | H91 | 70.4° | 60.0° |
| C7 | C8 | C9 | H92 | 39.2° | 60.0° |
| H71 | C7 | C8 | C9 | 84.0° | 60.0° |
| H71 | C7 | C8 | H81 | 150.8° | 180.0° |
| H71 | C7 | C8 | H82 | 41.3° | 59.9° |
| H72 | C7 | C8 | C9 | 25.5° | 60.1° |
| H72 | C7 | C8 | H81 | 99.8° | 60.0° |
| H72 | C7 | C8 | H82 | 150.7° | 180.0° |
| C9 | C8 | H81 | H82 | 121.2° | 120.0° |
| C8 | C9 | C10 | H91 | 125.3° | 120.0° |
| C8 | C9 | C10 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 117.7° | 120.0° |
| C8 | C9 | C10 | H101 | 180.0° | 60.0° |
| C8 | C9 | C10 | H102 | 54.7° | 60.1° |
| C8 | C9 | C10 | H103 | 54.7° | 180.0° |
| H81 | C8 | C9 | C10 | 39.2° | 60.0° |
| H81 | C8 | C9 | H91 | 164.4° | 180.0° |
| H81 | C8 | C9 | H92 | 86.1° | 60.0° |
| H82 | C8 | C9 | C10 | 70.2° | 60.0° |
| H82 | C8 | C9 | H91 | 55.0° | 60.0° |
| H82 | C8 | C9 | H92 | 164.5° | 180.0° |
| C10 | C9 | H91 | H92 | 117.6° | 120.0° |
| C9 | C10 | H101 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H103 | 125.3° | 120.0° |
| C9 | C10 | H102 | H103 | 117.7° | 119.9° |
| H91 | C9 | C10 | H101 | 54.7° | 60.0° |
| H91 | C9 | C10 | H102 | 180.0° | 180.0° |
| H91 | C9 | C10 | H103 | 70.5° | 60.0° |
| H92 | C9 | C10 | H101 | 54.7° | 180.0° |
| H92 | C9 | C10 | H102 | 70.5° | 59.9° |
| H92 | C9 | C10 | H103 | 180.0° | 60.0° |
| H101 | C10 | H102 | H103 | 117.6° | 120.0° |
