DET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | O | sing | 1.46Å | 1.39Å | |
| N | CM1 | sing | 1.47Å | 1.49Å | |
| N | CM2 | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.47Å | 1.50Å | |
| CM1 | HM11 | sing | 1.09Å | 1.12Å | |
| CM1 | HM12 | sing | 1.09Å | 1.12Å | |
| CM1 | HM13 | sing | 1.09Å | 1.11Å | |
| CM2 | HM21 | sing | 1.09Å | 1.12Å | |
| 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 | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| 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 | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | N | CM1 | 108.9° | 109.5° |
| O | N | CM2 | 108.5° | 109.5° |
| O | N | C1 | 109.4° | 109.5° |
| CM1 | N | CM2 | 109.5° | 109.5° |
| CM1 | N | C1 | 109.5° | 109.4° |
| N | CM1 | HM11 | 108.9° | 109.5° |
| N | CM1 | HM12 | 112.4° | 109.5° |
| N | CM1 | HM13 | 112.4° | 109.5° |
| CM2 | N | C1 | 111.0° | 109.5° |
| N | CM2 | HM21 | 108.5° | 109.5° |
| N | CM2 | HM22 | 112.5° | 109.5° |
| N | CM2 | HM23 | 112.5° | 109.5° |
| N | C1 | C2 | 106.9° | 109.5° |
| N | C1 | H11 | 113.2° | 109.5° |
| N | C1 | H12 | 113.2° | 109.5° |
| HM11 | CM1 | HM12 | 112.4° | 109.5° |
| HM11 | CM1 | HM13 | 112.4° | 109.5° |
| HM12 | CM1 | HM13 | 98.0° | 109.4° |
| HM21 | CM2 | HM22 | 112.6° | 109.5° |
| HM21 | CM2 | HM23 | 112.5° | 109.5° |
| HM22 | CM2 | HM23 | 97.9° | 109.5° |
| C2 | C1 | H11 | 113.1° | 109.5° |
| C2 | C1 | H12 | 113.1° | 109.5° |
| C1 | C2 | C3 | 111.0° | 109.5° |
| C1 | C2 | H21 | 111.7° | 109.5° |
| C1 | C2 | H22 | 111.7° | 109.4° |
| H11 | C1 | H12 | 97.3° | 109.5° |
| C3 | C2 | H21 | 111.6° | 109.5° |
| C3 | C2 | H22 | 111.6° | 109.5° |
| C2 | C3 | C4 | 110.0° | 109.5° |
| C2 | C3 | H31 | 112.0° | 109.5° |
| C2 | C3 | H32 | 112.0° | 109.5° |
| H21 | C2 | H22 | 98.8° | 109.5° |
| C4 | C3 | H31 | 112.0° | 109.5° |
| C4 | C3 | H32 | 112.0° | 109.5° |
| C3 | C4 | C5 | 110.7° | 109.5° |
| C3 | C4 | H41 | 111.8° | 109.5° |
| C3 | C4 | H42 | 111.8° | 109.5° |
| H31 | C3 | H32 | 98.4° | 109.5° |
| C5 | C4 | H41 | 111.7° | 109.5° |
| C5 | C4 | H42 | 111.7° | 109.5° |
| C4 | C5 | C6 | 112.4° | 109.5° |
| C4 | C5 | H51 | 111.2° | 109.5° |
| C4 | C5 | H52 | 111.2° | 109.4° |
| H41 | C4 | H42 | 98.7° | 109.5° |
| C6 | C5 | H51 | 111.1° | 109.5° |
| C6 | C5 | H52 | 111.1° | 109.5° |
| C5 | C6 | C7 | 108.2° | 109.5° |
| C5 | C6 | H61 | 112.7° | 109.5° |
| C5 | C6 | H62 | 112.7° | 109.5° |
| H51 | C5 | H52 | 99.2° | 109.4° |
| C7 | C6 | H61 | 112.6° | 109.5° |
| C7 | C6 | H62 | 112.6° | 109.4° |
| C6 | C7 | C8 | 112.8° | 109.5° |
| C6 | C7 | H71 | 111.0° | 109.5° |
| C6 | C7 | H72 | 111.0° | 109.5° |
| H61 | C6 | H62 | 97.8° | 109.5° |
| C8 | C7 | H71 | 111.0° | 109.5° |
| C8 | C7 | H72 | 110.9° | 109.5° |
| C7 | C8 | C9 | 112.9° | 109.5° |
| C7 | C8 | H81 | 111.0° | 109.5° |
| C7 | C8 | H82 | 111.0° | 109.5° |
| H71 | C7 | H72 | 99.3° | 109.5° |
| C9 | C8 | H81 | 110.9° | 109.4° |
| C9 | C8 | H82 | 110.9° | 109.5° |
| C8 | C9 | C10 | 108.8° | 109.5° |
| C8 | C9 | H91 | 112.4° | 109.4° |
| C8 | C9 | H92 | 112.5° | 109.5° |
| H81 | C8 | H82 | 99.4° | 109.5° |
| C10 | C9 | H91 | 112.4° | 109.5° |
| C10 | C9 | H92 | 112.4° | 109.5° |
| C9 | C10 | C11 | 112.1° | 109.5° |
| C9 | C10 | H101 | 111.3° | 109.5° |
| C9 | C10 | H102 | 111.2° | 109.5° |
| H91 | C9 | H92 | 98.0° | 109.5° |
| C11 | C10 | H101 | 111.2° | 109.5° |
| C11 | C10 | H102 | 111.2° | 109.5° |
| C10 | C11 | H111 | 112.1° | 109.5° |
| C10 | C11 | H112 | 111.2° | 109.4° |
| C10 | C11 | H113 | 111.3° | 109.5° |
| H101 | C10 | H102 | 99.1° | 109.5° |
| H111 | C11 | H112 | 111.2° | 109.5° |
| H111 | C11 | H113 | 111.2° | 109.5° |
| H112 | C11 | H113 | 99.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | N | CM1 | CM2 | 118.5° | 120.0° |
| O | N | CM1 | C1 | 119.6° | 120.0° |
| O | N | CM2 | C1 | 120.2° | 120.0° |
| O | N | CM1 | HM11 | 180.0° | 180.0° |
| O | N | CM1 | HM12 | 54.8° | 60.0° |
| O | N | CM1 | HM13 | 54.7° | 60.0° |
| O | N | CM2 | HM21 | 180.0° | 60.0° |
| O | N | CM2 | HM22 | 54.7° | 60.0° |
| O | N | CM2 | HM23 | 54.8° | 180.0° |
| O | N | C1 | C2 | 73.6° | 59.9° |
| O | N | C1 | H11 | 51.7° | 180.0° |
| O | N | C1 | H12 | 161.2° | 60.0° |
| CM1 | N | CM2 | C1 | 121.0° | 119.9° |
| N | CM1 | HM11 | HM12 | 125.2° | 120.0° |
| N | CM1 | HM11 | HM13 | 125.3° | 120.1° |
| N | CM1 | HM12 | HM13 | 118.3° | 120.0° |
| CM1 | N | CM2 | HM21 | 61.2° | 180.0° |
| CM1 | N | CM2 | HM22 | 64.1° | 60.0° |
| CM1 | N | CM2 | HM23 | 173.6° | 60.0° |
| CM1 | N | C1 | C2 | 167.1° | 60.0° |
| CM1 | N | C1 | H11 | 67.6° | 60.0° |
| CM1 | N | C1 | H12 | 41.9° | 180.0° |
| CM2 | N | CM1 | HM11 | 61.5° | 60.0° |
| CM2 | N | CM1 | HM12 | 173.3° | 60.0° |
| CM2 | N | CM1 | HM13 | 63.8° | 180.0° |
| N | CM2 | HM21 | HM22 | 125.3° | 120.0° |
| N | CM2 | HM21 | HM23 | 125.2° | 120.0° |
| N | CM2 | HM22 | HM23 | 118.5° | 120.0° |
| CM2 | N | C1 | C2 | 46.1° | 180.0° |
| CM2 | N | C1 | H11 | 171.4° | 60.0° |
| CM2 | N | C1 | H12 | 79.1° | 60.0° |
| C1 | N | CM1 | HM11 | 60.4° | 60.0° |
| C1 | N | CM1 | HM12 | 64.8° | 180.0° |
| C1 | N | CM1 | HM13 | 174.3° | 60.0° |
| C1 | N | CM2 | HM21 | 59.8° | 60.0° |
| C1 | N | CM2 | HM22 | 174.9° | 180.0° |
| C1 | N | CM2 | HM23 | 65.4° | 60.0° |
| N | C1 | C2 | H11 | 125.3° | 120.0° |
| N | C1 | C2 | H12 | 125.3° | 120.0° |
| N | C1 | H11 | H12 | 119.2° | 120.0° |
| N | C1 | C2 | C3 | 179.4° | 180.0° |
| N | C1 | C2 | H21 | 55.4° | 59.9° |
| N | C1 | C2 | H22 | 54.2° | 60.0° |
| HM11 | CM1 | HM12 | HM13 | 118.4° | 120.0° |
| HM21 | CM2 | HM22 | HM23 | 118.5° | 120.0° |
| C2 | C1 | H11 | H12 | 119.0° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.2° | 119.9° |
| C1 | C2 | H21 | H22 | 117.6° | 119.9° |
| C1 | C2 | C3 | C4 | 160.4° | 180.0° |
| C1 | C2 | C3 | H31 | 74.3° | 60.0° |
| C1 | C2 | C3 | H32 | 35.2° | 60.0° |
| H11 | C1 | C2 | C3 | 54.1° | 60.0° |
| H11 | C1 | C2 | H21 | 179.3° | 179.9° |
| H11 | C1 | C2 | H22 | 71.1° | 60.0° |
| H12 | C1 | C2 | C3 | 55.4° | 60.0° |
| H12 | C1 | C2 | H21 | 69.9° | 60.1° |
| H12 | C1 | C2 | H22 | 179.4° | 180.0° |
| C3 | C2 | H21 | H22 | 117.5° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 117.9° | 120.0° |
| C2 | C3 | C4 | C5 | 172.6° | 180.0° |
| C2 | C3 | C4 | H41 | 47.4° | 60.0° |
| C2 | C3 | C4 | H42 | 62.2° | 60.0° |
| H21 | C2 | C3 | C4 | 35.1° | 60.0° |
| H21 | C2 | C3 | H31 | 160.4° | 180.0° |
| H21 | C2 | C3 | H32 | 90.1° | 60.0° |
| H22 | C2 | C3 | C4 | 74.3° | 60.0° |
| H22 | C2 | C3 | H31 | 50.9° | 60.0° |
| H22 | C2 | C3 | H32 | 160.4° | 180.0° |
| C4 | C3 | H31 | H32 | 117.9° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H42 | 117.7° | 120.0° |
| C3 | C4 | C5 | C6 | 165.5° | 180.0° |
| C3 | C4 | C5 | H51 | 69.3° | 60.0° |
| C3 | C4 | C5 | H52 | 40.2° | 59.9° |
| H31 | C3 | C4 | C5 | 62.1° | 60.0° |
| H31 | C3 | C4 | H41 | 172.7° | NaN° |
| H31 | C3 | C4 | H42 | 63.1° | 60.0° |
| H32 | C3 | C4 | C5 | 47.3° | 60.0° |
| H32 | C3 | C4 | H41 | 77.9° | 60.0° |
| H32 | C3 | C4 | H42 | 172.6° | 180.0° |
| C5 | C4 | H41 | H42 | 117.6° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 117.1° | 119.9° |
| C4 | C5 | C6 | C7 | 179.3° | 180.0° |
| C4 | C5 | C6 | H61 | 55.4° | 60.0° |
| C4 | C5 | C6 | H62 | 54.1° | 60.1° |
| H41 | C4 | C5 | C6 | 40.2° | 60.0° |
| H41 | C4 | C5 | H51 | 165.5° | 180.0° |
| H41 | C4 | C5 | H52 | 85.1° | 60.0° |
| H42 | C4 | C5 | C6 | 69.3° | 60.0° |
| H42 | C4 | C5 | H51 | 56.0° | 60.0° |
| H42 | C4 | C5 | H52 | 165.5° | 179.9° |
| C6 | C5 | H51 | H52 | 117.0° | 120.0° |
| C5 | C6 | C7 | H61 | 125.3° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 118.7° | 120.1° |
| C5 | C6 | C7 | C8 | 169.3° | 180.0° |
| C5 | C6 | C7 | H71 | 44.0° | 60.0° |
| C5 | C6 | C7 | H72 | 65.5° | 60.0° |
| H51 | C5 | C6 | C7 | 54.0° | 60.0° |
| H51 | C5 | C6 | H61 | 179.3° | 180.0° |
| H51 | C5 | C6 | H62 | 71.2° | 60.0° |
| H52 | C5 | C6 | C7 | 55.4° | 60.0° |
| H52 | C5 | C6 | H61 | 69.9° | 60.0° |
| H52 | C5 | C6 | H62 | 179.4° | 180.0° |
| C7 | C6 | H61 | H62 | 118.5° | 119.9° |
| C6 | C7 | C8 | H71 | 125.3° | 120.0° |
| C6 | C7 | C8 | H72 | 125.3° | 120.0° |
| C6 | C7 | H71 | H72 | 116.9° | 120.0° |
| C6 | C7 | C8 | C9 | 97.3° | 180.0° |
| C6 | C7 | C8 | H81 | 28.0° | 60.0° |
| C6 | C7 | C8 | H82 | 137.5° | 60.0° |
| H61 | C6 | C7 | C8 | 65.4° | 60.0° |
| H61 | C6 | C7 | H71 | 169.3° | 180.0° |
| H61 | C6 | C7 | H72 | 59.8° | 60.0° |
| H62 | C6 | C7 | C8 | 44.0° | 60.0° |
| H62 | C6 | C7 | H71 | 81.3° | 60.0° |
| H62 | C6 | C7 | H72 | 169.3° | 180.0° |
| C8 | C7 | H71 | H72 | 116.8° | 120.0° |
| C7 | C8 | C9 | H81 | 125.3° | 120.0° |
| C7 | C8 | C9 | H82 | 125.3° | 120.0° |
| C7 | C8 | H81 | H82 | 116.9° | 120.0° |
| C7 | C8 | C9 | C10 | 162.2° | 180.0° |
| C7 | C8 | C9 | H91 | 36.9° | 60.0° |
| C7 | C8 | C9 | H92 | 72.6° | 60.0° |
| H71 | C7 | C8 | C9 | 137.4° | 60.0° |
| H71 | C7 | C8 | H81 | 97.3° | 180.0° |
| H71 | C7 | C8 | H82 | 12.2° | 60.0° |
| H72 | C7 | C8 | C9 | 28.0° | 59.9° |
| H72 | C7 | C8 | H81 | 153.3° | 60.0° |
| H72 | C7 | C8 | H82 | 97.2° | 180.0° |
| C9 | C8 | H81 | H82 | 116.8° | 120.0° |
| C8 | C9 | C10 | H91 | 125.2° | 120.0° |
| C8 | C9 | C10 | H92 | 125.3° | 120.1° |
| C8 | C9 | H91 | H92 | 118.4° | 120.0° |
| C8 | C9 | C10 | C11 | 169.4° | 180.0° |
| C8 | C9 | C10 | H101 | 44.1° | 60.0° |
| C8 | C9 | C10 | H102 | 65.4° | 60.0° |
| H81 | C8 | C9 | C10 | 72.6° | 60.0° |
| H81 | C8 | C9 | H91 | 162.2° | NaN° |
| H81 | C8 | C9 | H92 | 52.7° | 60.0° |
| H82 | C8 | C9 | C10 | 36.9° | 60.0° |
| H82 | C8 | C9 | H91 | 88.3° | 60.0° |
| H82 | C8 | C9 | H92 | 162.1° | 180.0° |
| C10 | C9 | H91 | H92 | 118.3° | 120.0° |
| C9 | C10 | C11 | H101 | 125.3° | 120.0° |
| C9 | C10 | C11 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H102 | 117.1° | 120.0° |
| C9 | C10 | C11 | H111 | 180.0° | 180.0° |
| C9 | C10 | C11 | H112 | 54.8° | 59.9° |
| C9 | C10 | C11 | H113 | 54.8° | 60.0° |
| H91 | C9 | C10 | C11 | 65.4° | 60.0° |
| H91 | C9 | C10 | H101 | 169.3° | 180.0° |
| H91 | C9 | C10 | H102 | 59.8° | 60.0° |
| H92 | C9 | C10 | C11 | 44.1° | 60.0° |
| H92 | C9 | C10 | H101 | 81.2° | 60.0° |
| H92 | C9 | C10 | H102 | 169.3° | 180.0° |
| C11 | C10 | H101 | H102 | 117.1° | 120.0° |
| C10 | C11 | H111 | H112 | 125.2° | 120.0° |
| C10 | C11 | H111 | H113 | 125.3° | 120.0° |
| C10 | C11 | H112 | H113 | 117.2° | 120.0° |
| H101 | C10 | C11 | H111 | 54.7° | 60.0° |
| H101 | C10 | C11 | H112 | 179.9° | 60.0° |
| H101 | C10 | C11 | H113 | 70.6° | 180.0° |
| H102 | C10 | C11 | H111 | 54.7° | 60.1° |
| H102 | C10 | C11 | H112 | 70.5° | 179.9° |
| H102 | C10 | C11 | H113 | 180.0° | 60.0° |
| H111 | C11 | H112 | H113 | 117.1° | 120.0° |
