LZV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.54Å | 1.52Å | |
| C11 | C10 | sing | 1.55Å | 1.53Å | |
| C12 | C8 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.55Å | 1.53Å | |
| C9 | C8 | sing | 1.54Å | 1.53Å | |
| C5 | N1 | sing | 1.48Å | 1.52Å | |
| C5 | C6 | sing | 1.55Å | 1.52Å | |
| C8 | N1 | sing | 1.46Å | 1.53Å | |
| C8 | C3 | sing | 1.54Å | 1.55Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| N1 | N | sing | 1.37Å | 1.44Å | |
| C6 | C7 | sing | 1.52Å | 1.49Å | |
| C1 | O | sing | 1.45Å | 1.45Å | |
| O | C2 | sing | 1.34Å | 1.39Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.56Å | 1.56Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| N | C7 | sing | 1.35Å | 1.44Å | |
| N | C4 | sing | 1.48Å | 1.49Å | |
| C7 | O2 | doub | 1.21Å | 1.19Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 105.1° | 104.2° |
| C11 | C12 | C8 | 103.0° | 106.3° |
| C12 | C11 | H14 | 110.6° | 110.5° |
| C12 | C11 | H15 | 110.5° | 110.5° |
| C11 | C12 | H16 | 111.0° | 110.1° |
| C11 | C12 | H17 | 111.1° | 110.1° |
| C11 | C10 | C9 | 106.4° | 102.9° |
| C11 | C10 | H7 | 110.2° | 110.7° |
| C11 | C10 | H8 | 110.2° | 110.9° |
| C10 | C11 | H14 | 110.6° | 110.5° |
| C10 | C11 | H15 | 110.5° | 110.5° |
| C12 | C8 | C9 | 101.2° | 107.4° |
| C12 | C8 | N1 | 109.7° | 111.6° |
| C12 | C8 | C3 | 117.8° | 110.5° |
| C8 | C12 | H16 | 111.1° | 110.1° |
| C8 | C12 | H17 | 111.1° | 110.0° |
| C10 | C9 | C8 | 103.3° | 104.0° |
| C9 | C10 | H7 | 110.2° | 110.8° |
| C9 | C10 | H8 | 110.2° | 110.8° |
| C10 | C9 | H19 | 111.0° | 110.5° |
| C10 | C9 | H20 | 111.0° | 110.5° |
| C9 | C8 | N1 | 119.0° | 111.3° |
| C9 | C8 | C3 | 109.0° | 110.3° |
| C8 | C9 | H19 | 111.0° | 110.6° |
| C8 | C9 | H20 | 111.0° | 110.5° |
| N1 | C5 | C6 | 105.7° | 101.4° |
| C5 | N1 | C8 | 120.6° | 112.6° |
| C5 | N1 | N | 103.8° | 107.6° |
| N1 | C5 | H3 | 110.4° | 111.1° |
| N1 | C5 | H4 | 110.4° | 111.1° |
| C5 | C6 | C7 | 103.8° | 102.3° |
| C6 | C5 | H3 | 110.4° | 111.0° |
| C6 | C5 | H4 | 110.4° | 111.0° |
| C5 | C6 | H5 | 110.9° | 110.9° |
| C5 | C6 | H6 | 110.9° | 110.8° |
| N1 | C8 | C3 | 101.1° | 105.9° |
| C8 | N1 | N | 105.3° | 109.2° |
| C8 | C3 | C2 | 111.0° | 111.1° |
| C8 | C3 | C4 | 103.9° | 101.0° |
| C8 | C3 | H18 | 109.8° | 111.2° |
| C | C1 | O | 106.6° | 109.5° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C | C1 | H12 | 110.2° | 109.5° |
| C | C1 | H13 | 110.2° | 109.5° |
| N1 | N | C7 | 109.5° | 112.0° |
| N1 | N | C4 | 108.4° | 106.0° |
| C6 | C7 | N | 108.8° | 108.1° |
| C6 | C7 | O2 | 126.7° | 125.9° |
| C7 | C6 | H5 | 110.9° | 110.9° |
| C7 | C6 | H6 | 110.9° | 110.8° |
| C1 | O | C2 | 118.5° | 117.0° |
| O | C1 | H12 | 110.2° | 109.5° |
| O | C1 | H13 | 110.2° | 109.5° |
| O | C2 | C3 | 114.0° | 120.0° |
| O | C2 | O1 | 123.0° | 120.0° |
| C2 | C3 | C4 | 111.9° | 111.1° |
| C3 | C2 | O1 | 123.0° | 120.0° |
| C2 | C3 | H18 | 110.4° | 111.0° |
| C3 | C4 | N | 105.3° | 101.2° |
| C3 | C4 | H1 | 110.5° | 111.1° |
| C3 | C4 | H2 | 110.5° | 111.1° |
| C4 | C3 | H18 | 109.6° | 111.2° |
| C7 | N | C4 | 121.6° | 142.0° |
| N | C7 | O2 | 124.5° | 126.0° |
| N | C4 | H1 | 110.5° | 111.1° |
| N | C4 | H2 | 110.5° | 111.0° |
| H1 | C4 | H2 | 109.4° | 110.9° |
| H3 | C5 | H4 | 109.5° | 110.9° |
| H5 | C6 | H6 | 109.4° | 110.9° |
| H7 | C10 | H8 | 109.5° | 110.6° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 110.5° |
| H16 | C12 | H17 | 109.4° | 110.1° |
| H19 | C9 | H20 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H14 | 119.3° | 118.7° |
| C12 | C11 | C10 | H15 | 119.3° | 118.7° |
| C11 | C12 | C8 | H16 | 119.0° | 119.2° |
| C11 | C12 | C8 | H17 | 119.0° | 119.2° |
| C12 | C11 | C10 | C9 | 6.5° | 37.6° |
| C11 | C12 | C8 | C9 | 45.4° | 0.3° |
| C11 | C12 | C8 | N1 | 172.0° | 121.9° |
| C11 | C12 | C8 | C3 | 73.2° | 120.6° |
| C12 | C11 | C10 | H7 | 126.0° | 80.8° |
| C12 | C11 | C10 | H8 | 113.0° | 156.0° |
| C12 | C11 | H14 | H15 | 122.0° | 122.6° |
| C11 | C12 | H16 | H17 | 123.0° | 121.6° |
| C10 | C11 | C12 | C8 | 32.2° | 23.6° |
| C11 | C10 | C9 | H7 | 119.5° | 118.4° |
| C11 | C10 | C9 | H8 | 119.5° | 118.5° |
| C11 | C10 | C9 | C8 | 21.5° | 37.3° |
| C11 | C10 | H7 | H8 | 121.4° | 123.3° |
| C10 | C11 | H14 | H15 | 122.0° | 122.6° |
| C10 | C11 | C12 | H16 | 86.8° | 95.6° |
| C10 | C11 | C12 | H17 | 151.1° | 142.8° |
| C11 | C10 | C9 | H19 | 140.5° | 81.4° |
| C11 | C10 | C9 | H20 | 97.5° | 155.9° |
| C12 | C8 | C9 | C10 | 40.9° | 23.0° |
| C12 | C8 | C9 | N1 | 120.1° | 122.4° |
| C12 | C8 | C9 | C3 | 124.9° | 120.4° |
| C12 | C8 | N1 | C5 | 77.7° | 111.9° |
| C12 | C8 | N1 | C3 | 125.1° | 120.3° |
| C12 | C8 | N1 | N | 165.6° | 128.7° |
| C12 | C8 | C3 | C2 | 31.4° | 13.8° |
| C12 | C8 | C3 | C4 | 151.8° | 104.1° |
| C8 | C12 | C11 | H14 | 87.2° | 95.1° |
| C8 | C12 | C11 | H15 | 151.5° | 142.3° |
| C8 | C12 | H16 | H17 | 123.0° | 121.5° |
| C12 | C8 | C3 | H18 | 91.0° | 137.9° |
| C12 | C8 | C9 | H19 | 159.9° | 95.6° |
| C12 | C8 | C9 | H20 | 78.1° | 141.7° |
| C10 | C9 | C8 | H19 | 119.0° | 118.7° |
| C10 | C9 | C8 | H20 | 119.0° | 118.6° |
| C10 | C9 | C8 | N1 | 161.0° | 145.5° |
| C10 | C9 | C8 | C3 | 83.9° | 97.4° |
| C9 | C10 | H7 | H8 | 121.4° | 123.2° |
| C9 | C10 | C11 | H14 | 112.8° | 81.1° |
| C9 | C10 | C11 | H15 | 125.8° | 156.2° |
| C10 | C9 | H19 | H20 | 122.9° | 122.7° |
| C9 | C8 | N1 | C5 | 38.0° | 8.0° |
| C9 | C8 | N1 | C3 | 119.2° | 119.8° |
| C9 | C8 | N1 | N | 78.7° | 111.4° |
| C9 | C8 | C3 | C2 | 145.8° | 104.8° |
| C9 | C8 | C3 | C4 | 93.7° | 137.4° |
| C8 | C9 | C10 | H7 | 98.0° | 81.1° |
| C8 | C9 | C10 | H8 | 141.0° | 155.8° |
| C9 | C8 | C12 | H16 | 73.6° | 118.9° |
| C9 | C8 | C12 | H17 | 164.4° | 119.5° |
| C9 | C8 | C3 | H18 | 23.5° | 19.4° |
| C8 | C9 | H19 | H20 | 122.9° | 122.7° |
| N1 | C5 | C6 | H3 | 119.4° | 118.1° |
| N1 | C5 | C6 | H4 | 119.4° | 118.1° |
| C5 | N1 | C8 | N | 116.7° | 119.4° |
| C5 | N1 | C8 | C3 | 157.2° | 127.8° |
| N1 | C5 | C6 | C7 | 21.7° | 24.6° |
| C5 | N1 | N | C7 | 25.8° | 23.6° |
| C5 | N1 | N | C4 | 160.5° | 154.4° |
| N1 | C5 | H3 | H4 | 121.7° | 124.0° |
| N1 | C5 | C6 | H5 | 97.4° | 142.9° |
| N1 | C5 | C6 | H6 | 140.9° | 93.5° |
| C6 | C5 | N1 | C8 | 88.2° | 149.9° |
| C6 | C5 | N1 | N | 29.3° | 29.6° |
| C5 | C6 | C7 | H5 | 119.1° | 118.2° |
| C5 | C6 | C7 | H6 | 119.1° | 118.2° |
| C5 | C6 | C7 | N | 6.4° | 12.6° |
| C5 | C6 | C7 | O2 | 172.7° | 167.3° |
| C6 | C5 | H3 | H4 | 121.7° | 123.9° |
| C5 | C6 | H5 | H6 | 122.6° | 123.6° |
| N1 | C8 | C3 | C2 | 88.1° | 134.8° |
| N1 | C8 | C3 | C4 | 32.4° | 16.9° |
| C8 | N1 | N | C7 | 101.8° | 146.0° |
| C8 | N1 | N | C4 | 32.9° | 32.0° |
| C8 | N1 | C5 | H3 | 31.2° | 31.9° |
| C8 | N1 | C5 | H4 | 152.4° | 92.1° |
| N1 | C8 | C12 | H16 | 53.0° | 118.9° |
| N1 | C8 | C12 | H17 | 69.1° | 2.7° |
| N1 | C8 | C3 | H18 | 149.6° | 101.1° |
| N1 | C8 | C9 | H19 | 80.0° | 26.8° |
| N1 | C8 | C9 | H20 | 42.0° | 95.9° |
| C3 | C8 | N1 | N | 40.5° | 8.4° |
| C8 | C3 | C2 | O | 107.7° | 83.4° |
| C8 | C3 | C2 | C4 | 115.6° | 111.6° |
| C8 | C3 | C2 | H18 | 122.0° | 124.2° |
| C8 | C3 | C4 | H18 | 117.3° | 118.0° |
| C8 | C3 | C2 | O1 | 71.9° | 96.6° |
| C8 | C3 | C4 | N | 14.2° | 34.2° |
| C8 | C3 | C4 | H1 | 133.6° | 152.2° |
| C8 | C3 | C4 | H2 | 105.1° | 83.8° |
| C3 | C8 | C12 | H16 | 167.8° | 1.3° |
| C3 | C8 | C12 | H17 | 45.8° | 120.2° |
| C3 | C8 | C9 | H19 | 35.1° | 143.9° |
| C3 | C8 | C9 | H20 | 157.1° | 21.2° |
| C | C1 | O | H12 | 119.6° | 120.0° |
| C | C1 | O | H13 | 119.5° | 120.0° |
| C | C1 | O | C2 | 166.6° | 180.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C | C1 | H12 | H13 | 121.3° | 120.0° |
| N1 | N | C7 | C6 | 12.5° | 6.0° |
| N1 | N | C4 | C3 | 11.2° | 41.6° |
| N1 | N | C7 | C4 | 127.6° | 176.9° |
| N1 | N | C7 | O2 | 168.4° | 174.0° |
| N1 | N | C4 | H1 | 108.1° | 159.7° |
| N1 | N | C4 | H2 | 130.6° | 76.3° |
| N | N1 | C5 | H3 | 148.7° | 88.5° |
| N | N1 | C5 | H4 | 90.1° | 147.6° |
| C6 | C7 | N | O2 | 179.1° | 179.9° |
| C6 | C7 | N | C4 | 140.1° | 170.9° |
| C7 | C6 | C5 | H3 | 141.2° | 93.4° |
| C7 | C6 | C5 | H4 | 97.7° | 142.7° |
| C7 | C6 | H5 | H6 | 122.6° | 123.5° |
| C1 | O | C2 | C3 | 179.0° | 180.0° |
| C1 | O | C2 | O1 | 0.6° | 0.0° |
| O | C1 | C | H9 | 180.0° | 180.0° |
| O | C1 | C | H10 | 60.0° | 60.0° |
| O | C1 | C | H11 | 60.0° | 60.0° |
| O | C1 | H12 | H13 | 121.3° | 120.0° |
| O | C2 | C3 | O1 | 179.6° | 180.0° |
| O | C2 | C3 | C4 | 136.7° | 165.1° |
| C2 | O | C1 | H12 | 47.1° | 60.1° |
| C2 | O | C1 | H13 | 73.8° | 60.0° |
| O | C2 | C3 | H18 | 14.3° | 40.9° |
| C2 | C3 | C4 | H18 | 122.8° | 124.1° |
| C2 | C3 | C4 | N | 105.6° | 152.1° |
| C2 | C3 | C4 | H1 | 13.7° | 89.9° |
| C2 | C3 | C4 | H2 | 135.0° | 34.1° |
| C4 | C3 | C2 | O1 | 43.7° | 15.0° |
| C3 | C4 | N | C7 | 116.9° | 135.4° |
| C3 | C4 | N | H1 | 119.4° | 118.0° |
| C3 | C4 | N | H2 | 119.4° | 118.0° |
| C3 | C4 | H1 | H2 | 121.9° | 124.1° |
| O1 | C2 | C3 | H18 | 166.1° | 139.2° |
| C7 | N | C4 | H1 | 123.7° | 17.3° |
| C7 | N | C4 | H2 | 2.4° | 106.7° |
| N | C7 | C6 | H5 | 112.7° | 130.9° |
| N | C7 | C6 | H6 | 125.5° | 105.5° |
| C4 | N | C7 | O2 | 40.8° | 9.1° |
| N | C4 | H1 | H2 | 121.9° | 124.0° |
| N | C4 | C3 | H18 | 131.5° | 83.8° |
| O2 | C7 | C6 | H5 | 68.2° | 49.1° |
| O2 | C7 | C6 | H6 | 53.6° | 74.5° |
| H1 | C4 | C3 | H18 | 109.1° | 34.2° |
| H2 | C4 | C3 | H18 | 12.2° | 158.2° |
| H3 | C5 | C6 | H5 | 22.1° | 24.8° |
| H3 | C5 | C6 | H6 | 99.7° | 148.5° |
| H4 | C5 | C6 | H5 | 143.3° | 99.1° |
| H4 | C5 | C6 | H6 | 21.5° | 24.6° |
| H7 | C10 | C11 | H14 | 6.7° | 160.5° |
| H7 | C10 | C11 | H15 | 114.7° | 37.8° |
| H7 | C10 | C9 | H19 | 21.0° | 160.2° |
| H7 | C10 | C9 | H20 | 142.9° | 37.5° |
| H8 | C10 | C11 | H14 | 127.7° | 37.3° |
| H8 | C10 | C11 | H15 | 6.3° | 85.3° |
| H8 | C10 | C9 | H19 | 100.0° | 37.1° |
| H8 | C10 | C9 | H20 | 22.0° | 85.6° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H9 | C | C1 | H12 | 60.4° | 60.0° |
| H9 | C | C1 | H13 | 60.5° | 60.0° |
| H10 | C | C1 | H12 | 59.6° | 60.0° |
| H10 | C | C1 | H13 | 179.5° | 180.0° |
| H11 | C | C1 | H12 | 179.6° | 180.0° |
| H11 | C | C1 | H13 | 59.5° | 60.0° |
| H14 | C11 | C12 | H16 | 153.8° | 145.7° |
| H14 | C11 | C12 | H17 | 31.8° | 24.0° |
| H15 | C11 | C12 | H16 | 32.5° | 23.1° |
| H15 | C11 | C12 | H17 | 89.6° | 98.6° |
