LDA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | O1 | sing | 1.46Å | 1.22Å | |
| N1 | CM1 | sing | 1.47Å | 1.44Å | |
| N1 | CM2 | sing | 1.47Å | 1.44Å | |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| 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 | 1.55Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| 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 | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| 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 | 1.55Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| 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 | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N1 | CM1 | 109.8° | 109.5° |
| O1 | N1 | CM2 | 109.6° | 109.5° |
| O1 | N1 | C1 | 115.6° | 109.5° |
| CM1 | N1 | CM2 | 96.9° | 109.5° |
| CM1 | N1 | C1 | 111.5° | 109.5° |
| N1 | CM1 | HM11 | 109.8° | 109.4° |
| N1 | CM1 | HM12 | 112.1° | 109.5° |
| N1 | CM1 | HM13 | 112.1° | 109.5° |
| CM2 | N1 | C1 | 111.8° | 109.5° |
| N1 | CM2 | HM21 | 109.6° | 109.5° |
| N1 | CM2 | HM22 | 112.1° | 109.5° |
| N1 | CM2 | HM23 | 112.1° | 109.5° |
| N1 | C1 | C2 | 113.2° | 109.5° |
| N1 | C1 | H11 | 110.9° | 109.5° |
| N1 | C1 | H12 | 110.9° | 109.5° |
| HM11 | CM1 | HM12 | 112.0° | 109.5° |
| HM11 | CM1 | HM13 | 112.1° | 109.5° |
| HM12 | CM1 | HM13 | 98.3° | 109.5° |
| HM21 | CM2 | HM22 | 112.2° | 109.5° |
| HM21 | CM2 | HM23 | 112.2° | 109.4° |
| HM22 | CM2 | HM23 | 98.3° | 109.5° |
| C2 | C1 | H11 | 110.9° | 109.5° |
| C2 | C1 | H12 | 110.9° | 109.5° |
| C1 | C2 | C3 | 110.5° | 109.5° |
| C1 | C2 | H21 | 111.8° | 109.4° |
| C1 | C2 | H22 | 111.8° | 109.5° |
| H11 | C1 | H12 | 99.4° | 109.4° |
| C3 | C2 | H21 | 111.8° | 109.4° |
| C3 | C2 | H22 | 111.8° | 109.5° |
| C2 | C3 | C4 | 103.4° | 109.5° |
| C2 | C3 | H31 | 114.5° | 109.4° |
| C2 | C3 | H32 | 114.5° | 109.5° |
| H21 | C2 | H22 | 98.6° | 109.5° |
| C4 | C3 | H31 | 114.5° | 109.5° |
| C4 | C3 | H32 | 114.5° | 109.5° |
| C3 | C4 | C5 | 114.0° | 109.5° |
| C3 | C4 | H41 | 110.6° | 109.5° |
| C3 | C4 | H42 | 110.5° | 109.5° |
| H31 | C3 | H32 | 95.9° | 109.5° |
| C5 | C4 | H41 | 110.5° | 109.5° |
| C5 | C4 | H42 | 110.5° | 109.4° |
| C4 | C5 | C6 | 103.4° | 109.5° |
| C4 | C5 | H51 | 114.5° | 109.5° |
| C4 | C5 | H52 | 114.5° | 109.4° |
| H41 | C4 | H42 | 99.8° | 109.4° |
| C6 | C5 | H51 | 114.5° | 109.5° |
| C6 | C5 | H52 | 114.5° | 109.5° |
| C5 | C6 | C7 | 109.7° | 109.5° |
| C5 | C6 | H61 | 112.1° | 109.5° |
| C5 | C6 | H62 | 112.1° | 109.4° |
| H51 | C5 | H52 | 95.9° | 109.4° |
| C7 | C6 | H61 | 112.1° | 109.5° |
| C7 | C6 | H62 | 112.1° | 109.5° |
| C6 | C7 | C8 | 109.6° | 109.5° |
| C6 | C7 | H71 | 112.1° | 109.5° |
| C6 | C7 | H72 | 112.2° | 109.5° |
| H61 | C6 | H62 | 98.3° | 109.5° |
| C8 | C7 | H71 | 112.2° | 109.4° |
| C8 | C7 | H72 | 112.2° | 109.5° |
| C7 | C8 | C9 | 104.0° | 109.5° |
| C7 | C8 | H81 | 114.2° | 109.5° |
| C7 | C8 | H82 | 114.3° | 109.5° |
| H71 | C7 | H72 | 98.2° | 109.5° |
| C9 | C8 | H81 | 114.3° | 109.5° |
| C9 | C8 | H82 | 114.3° | 109.5° |
| C8 | C9 | C10 | 110.8° | 109.4° |
| C8 | C9 | H91 | 111.7° | 109.4° |
| C8 | C9 | H92 | 111.7° | 109.5° |
| H81 | C8 | H82 | 96.2° | 109.4° |
| C10 | C9 | H91 | 111.7° | 109.5° |
| C10 | C9 | H92 | 111.7° | 109.5° |
| C9 | C10 | C11 | 105.5° | 109.4° |
| C9 | C10 | H101 | 113.7° | 109.5° |
| C9 | C10 | H102 | 113.7° | 109.5° |
| H91 | C9 | H92 | 98.6° | 109.5° |
| C11 | C10 | H101 | 113.7° | 109.5° |
| C11 | C10 | H102 | 113.7° | 109.4° |
| C10 | C11 | C12 | 109.5° | 109.5° |
| C10 | C11 | H111 | 112.1° | 109.5° |
| C10 | C11 | H112 | 112.1° | 109.4° |
| H101 | C10 | H102 | 96.8° | 109.5° |
| C12 | C11 | H111 | 112.2° | 109.5° |
| C12 | C11 | H112 | 112.2° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 112.2° | 109.4° |
| C11 | C12 | H123 | 112.2° | 109.5° |
| H111 | C11 | H112 | 98.3° | 109.4° |
| H121 | C12 | H122 | 112.2° | 109.5° |
| H121 | C12 | H123 | 112.2° | 109.5° |
| H122 | C12 | H123 | 98.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N1 | CM1 | CM2 | 113.8° | 120.0° |
| O1 | N1 | CM1 | C1 | 129.4° | 120.0° |
| O1 | N1 | CM2 | C1 | 129.5° | 120.0° |
| O1 | N1 | CM1 | HM11 | 180.0° | 180.0° |
| O1 | N1 | CM1 | HM12 | 54.8° | 60.0° |
| O1 | N1 | CM1 | HM13 | 54.7° | 60.0° |
| O1 | N1 | CM2 | HM21 | 180.0° | 60.1° |
| O1 | N1 | CM2 | HM22 | 54.8° | 60.0° |
| O1 | N1 | CM2 | HM23 | 54.8° | 180.0° |
| O1 | N1 | C1 | C2 | 66.5° | 65.0° |
| O1 | N1 | C1 | H11 | 58.8° | 55.0° |
| O1 | N1 | C1 | H12 | 168.2° | 175.0° |
| CM1 | N1 | CM2 | C1 | 116.5° | 120.0° |
| N1 | CM1 | HM11 | HM12 | 125.2° | 120.0° |
| N1 | CM1 | HM11 | HM13 | 125.3° | 120.0° |
| N1 | CM1 | HM12 | HM13 | 118.0° | 120.0° |
| CM1 | N1 | CM2 | HM21 | 66.0° | 179.9° |
| CM1 | N1 | CM2 | HM22 | 59.2° | 60.0° |
| CM1 | N1 | CM2 | HM23 | 168.7° | 60.0° |
| CM1 | N1 | C1 | C2 | 167.2° | 175.0° |
| CM1 | N1 | C1 | H11 | 67.6° | 65.0° |
| CM1 | N1 | C1 | H12 | 41.8° | 55.0° |
| CM2 | N1 | CM1 | HM11 | 66.2° | 60.0° |
| CM2 | N1 | CM1 | HM12 | 168.6° | 60.0° |
| CM2 | N1 | CM1 | HM13 | 59.1° | 180.0° |
| N1 | CM2 | HM21 | HM22 | 125.2° | 120.1° |
| N1 | CM2 | HM21 | HM23 | 125.2° | 120.0° |
| N1 | CM2 | HM22 | HM23 | 118.1° | 120.0° |
| CM2 | N1 | C1 | C2 | 59.8° | 55.0° |
| CM2 | N1 | C1 | H11 | 174.9° | 175.0° |
| CM2 | N1 | C1 | H12 | 65.5° | 65.0° |
| C1 | N1 | CM1 | HM11 | 50.5° | 60.0° |
| C1 | N1 | CM1 | HM12 | 74.7° | 180.0° |
| C1 | N1 | CM1 | HM13 | 175.9° | 60.0° |
| C1 | N1 | CM2 | HM21 | 50.5° | 59.9° |
| C1 | N1 | CM2 | HM22 | 175.7° | 180.0° |
| C1 | N1 | CM2 | HM23 | 74.8° | 60.0° |
| N1 | C1 | C2 | H11 | 125.3° | 120.0° |
| N1 | C1 | C2 | H12 | 125.3° | 120.1° |
| N1 | C1 | H11 | H12 | 116.7° | 120.0° |
| N1 | C1 | C2 | C3 | 178.1° | 180.0° |
| N1 | C1 | C2 | H21 | 56.7° | 60.0° |
| N1 | C1 | C2 | H22 | 52.9° | 60.0° |
| HM11 | CM1 | HM12 | HM13 | 118.0° | 120.0° |
| HM21 | CM2 | HM22 | HM23 | 118.1° | 119.9° |
| C2 | C1 | H11 | H12 | 116.7° | 120.0° |
| C1 | C2 | C3 | H21 | 125.2° | 119.9° |
| C1 | C2 | C3 | H22 | 125.2° | 120.1° |
| C1 | C2 | H21 | H22 | 117.8° | 120.0° |
| C1 | C2 | C3 | C4 | 151.4° | 180.0° |
| C1 | C2 | C3 | H31 | 83.3° | 60.1° |
| C1 | C2 | C3 | H32 | 26.2° | 59.9° |
| H11 | C1 | C2 | C3 | 52.8° | 60.0° |
| H11 | C1 | C2 | H21 | 178.0° | 180.0° |
| H11 | C1 | C2 | H22 | 72.4° | 60.0° |
| H12 | C1 | C2 | C3 | 56.6° | 59.9° |
| H12 | C1 | C2 | H21 | 68.6° | 60.0° |
| H12 | C1 | C2 | H22 | 178.2° | 180.0° |
| C3 | C2 | H21 | H22 | 117.7° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 120.4° | 120.0° |
| C2 | C3 | C4 | C5 | 152.8° | 180.0° |
| C2 | C3 | C4 | H41 | 82.0° | 60.0° |
| C2 | C3 | C4 | H42 | 27.6° | 60.0° |
| H21 | C2 | C3 | C4 | 26.2° | 60.0° |
| H21 | C2 | C3 | H31 | 151.4° | NaN° |
| H21 | C2 | C3 | H32 | 99.1° | 60.0° |
| H22 | C2 | C3 | C4 | 83.4° | 60.0° |
| H22 | C2 | C3 | H31 | 41.9° | 60.0° |
| H22 | C2 | C3 | H32 | 151.4° | 180.0° |
| C4 | C3 | H31 | H32 | 120.4° | 120.0° |
| C3 | C4 | C5 | H41 | 125.2° | 120.1° |
| C3 | C4 | C5 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H42 | 116.4° | 120.0° |
| C3 | C4 | C5 | C6 | 179.8° | NaN° |
| C3 | C4 | C5 | H51 | 54.5° | 59.9° |
| C3 | C4 | C5 | H52 | 54.9° | 60.0° |
| H31 | C3 | C4 | C5 | 27.5° | 60.0° |
| H31 | C3 | C4 | H41 | 152.7° | 180.0° |
| H31 | C3 | C4 | H42 | 97.7° | 60.0° |
| H32 | C3 | C4 | C5 | 81.9° | 60.0° |
| H32 | C3 | C4 | H41 | 43.3° | 60.0° |
| H32 | C3 | C4 | H42 | 152.9° | 180.0° |
| C5 | C4 | H41 | H42 | 116.4° | 119.9° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 120.4° | 119.9° |
| C4 | C5 | C6 | C7 | 103.8° | 180.0° |
| C4 | C5 | C6 | H61 | 131.0° | 60.0° |
| C4 | C5 | C6 | H62 | 21.5° | 60.0° |
| H41 | C4 | C5 | C6 | 54.9° | 59.9° |
| H41 | C4 | C5 | H51 | 179.8° | 180.0° |
| H41 | C4 | C5 | H52 | 70.3° | 60.1° |
| H42 | C4 | C5 | C6 | 54.6° | 60.0° |
| H42 | C4 | C5 | H51 | 70.7° | 60.1° |
| H42 | C4 | C5 | H52 | 179.9° | 180.0° |
| C6 | C5 | H51 | H52 | 120.3° | 120.0° |
| C5 | C6 | C7 | H61 | 125.2° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 119.9° |
| C5 | C6 | H61 | H62 | 118.1° | 120.0° |
| C5 | C6 | C7 | C8 | 180.0° | 180.0° |
| C5 | C6 | C7 | H71 | 54.7° | 60.0° |
| C5 | C6 | C7 | H72 | 54.8° | 60.0° |
| H51 | C5 | C6 | C7 | 21.5° | 60.0° |
| H51 | C5 | C6 | H61 | 103.7° | 180.0° |
| H51 | C5 | C6 | H62 | 146.8° | 60.0° |
| H52 | C5 | C6 | C7 | 130.9° | 60.0° |
| H52 | C5 | C6 | H61 | 5.7° | 60.0° |
| H52 | C5 | C6 | H62 | 103.8° | 180.0° |
| C7 | C6 | H61 | H62 | 118.0° | 120.1° |
| C6 | C7 | C8 | H71 | 125.3° | 119.9° |
| C6 | C7 | C8 | H72 | 125.3° | 120.1° |
| C6 | C7 | H71 | H72 | 118.1° | 120.1° |
| C6 | C7 | C8 | C9 | 141.2° | 180.0° |
| C6 | C7 | C8 | H81 | 15.9° | 60.0° |
| C6 | C7 | C8 | H82 | 93.6° | 60.0° |
| H61 | C6 | C7 | C8 | 54.8° | 60.1° |
| H61 | C6 | C7 | H71 | 179.9° | 180.0° |
| H61 | C6 | C7 | H72 | 70.5° | 60.0° |
| H62 | C6 | C7 | C8 | 54.7° | 60.0° |
| H62 | C6 | C7 | H71 | 70.6° | 59.9° |
| H62 | C6 | C7 | H72 | 179.9° | 180.0° |
| C8 | C7 | H71 | H72 | 118.1° | 120.0° |
| C7 | C8 | C9 | H81 | 125.2° | 120.0° |
| C7 | C8 | C9 | H82 | 125.3° | 120.1° |
| C7 | C8 | H81 | H82 | 120.2° | 120.0° |
| C7 | C8 | C9 | C10 | 164.9° | 180.0° |
| C7 | C8 | C9 | H91 | 69.8° | 60.1° |
| C7 | C8 | C9 | H92 | 39.7° | 60.0° |
| H71 | C7 | C8 | C9 | 93.6° | 60.1° |
| H71 | C7 | C8 | H81 | 141.2° | 180.0° |
| H71 | C7 | C8 | H82 | 31.7° | 60.0° |
| H72 | C7 | C8 | C9 | 15.9° | 59.9° |
| H72 | C7 | C8 | H81 | 109.4° | 60.0° |
| H72 | C7 | C8 | H82 | 141.2° | 180.0° |
| C9 | C8 | H81 | H82 | 120.2° | 120.0° |
| C8 | C9 | C10 | H91 | 125.3° | 120.0° |
| C8 | C9 | C10 | H92 | 125.2° | 120.0° |
| C8 | C9 | H91 | H92 | 117.6° | 120.0° |
| C8 | C9 | C10 | C11 | 111.2° | 180.0° |
| C8 | C9 | C10 | H101 | 123.6° | 60.0° |
| C8 | C9 | C10 | H102 | 14.2° | 60.1° |
| H81 | C8 | C9 | C10 | 39.7° | 60.0° |
| H81 | C8 | C9 | H91 | 165.0° | 180.0° |
| H81 | C8 | C9 | H92 | 85.6° | 60.0° |
| H82 | C8 | C9 | C10 | 69.8° | 60.0° |
| H82 | C8 | C9 | H91 | 55.5° | 60.0° |
| H82 | C8 | C9 | H92 | 164.9° | 180.0° |
| C10 | C9 | H91 | H92 | 117.6° | 120.0° |
| C9 | C10 | C11 | H101 | 125.2° | 120.0° |
| C9 | C10 | C11 | H102 | 125.3° | 119.9° |
| C9 | C10 | H101 | H102 | 119.6° | 120.0° |
| C9 | C10 | C11 | C12 | 152.2° | 180.0° |
| C9 | C10 | C11 | H111 | 82.6° | 60.0° |
| C9 | C10 | C11 | H112 | 26.9° | 60.0° |
| H91 | C9 | C10 | C11 | 14.2° | 60.0° |
| H91 | C9 | C10 | H101 | 111.1° | 180.0° |
| H91 | C9 | C10 | H102 | 139.5° | 59.9° |
| H92 | C9 | C10 | C11 | 123.6° | 60.1° |
| H92 | C9 | C10 | H101 | 1.7° | 60.0° |
| H92 | C9 | C10 | H102 | 111.1° | 180.0° |
| C11 | C10 | H101 | H102 | 119.7° | 120.0° |
| C10 | C11 | C12 | H111 | 125.2° | 120.0° |
| C10 | C11 | C12 | H112 | 125.2° | 120.0° |
| C10 | C11 | H111 | H112 | 118.1° | 120.0° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C10 | C11 | C12 | H122 | 54.7° | 60.0° |
| C10 | C11 | C12 | H123 | 54.7° | 60.0° |
| H101 | C10 | C11 | C12 | 27.0° | 60.0° |
| H101 | C10 | C11 | H111 | 152.2° | 180.0° |
| H101 | C10 | C11 | H112 | 98.3° | 60.0° |
| H102 | C10 | C11 | C12 | 82.5° | 60.1° |
| H102 | C10 | C11 | H111 | 42.7° | 60.0° |
| H102 | C10 | C11 | H112 | 152.2° | 179.9° |
| C12 | C11 | H111 | H112 | 118.2° | 120.0° |
| C11 | C12 | H121 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H123 | 125.3° | 120.0° |
| C11 | C12 | H122 | H123 | 118.1° | 120.0° |
| H111 | C11 | C12 | H121 | 54.8° | 60.0° |
| H111 | C11 | C12 | H122 | 180.0° | 60.0° |
| H111 | C11 | C12 | H123 | 70.5° | 180.0° |
| H112 | C11 | C12 | H121 | 54.8° | 60.0° |
| H112 | C11 | C12 | H122 | 70.5° | 180.0° |
| H112 | C11 | C12 | H123 | 179.9° | 60.0° |
| H121 | C12 | H122 | H123 | 118.1° | 120.0° |
