XZV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.22Å | |
| N | C | sing | 1.35Å | 1.34Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C4 | C2 | sing | 1.53Å | 1.49Å | |
| C | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C7 | sing | 1.35Å | 1.34Å | |
| O1 | C7 | doub | 1.22Å | 1.21Å | |
| C7 | C8 | sing | 1.46Å | 1.48Å | |
| C8 | C9 | doub | 1.37Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.33Å | Aromatic |
| C11 | CL | sing | 1.74Å | 1.62Å | |
| O2 | C11 | sing | 1.34Å | 1.38Å | Aromatic |
| C8 | O2 | sing | 1.35Å | 1.38Å | Aromatic |
| C12 | N2 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 120.4° | 120.0° |
| O | C | N1 | 121.7° | 120.0° |
| C | N | C1 | 121.9° | 120.0° |
| N | C | N1 | 117.8° | 120.0° |
| C | N | H | 119.1° | 120.0° |
| N | C1 | C2 | 111.5° | 109.4° |
| C1 | N | H | 119.1° | 120.0° |
| N | C1 | H1 | 108.9° | 109.5° |
| N | C1 | H2 | 108.9° | 109.5° |
| C1 | C2 | C3 | 117.1° | 117.5° |
| C1 | C2 | C4 | 119.7° | 117.5° |
| C2 | C1 | H1 | 109.0° | 109.5° |
| C2 | C1 | H2 | 109.0° | 109.4° |
| C1 | C2 | H3 | 115.8° | 115.6° |
| C2 | C3 | C4 | 60.1° | 60.0° |
| C3 | C2 | C4 | 60.0° | 60.0° |
| C3 | C2 | H3 | 116.4° | 117.5° |
| C2 | C3 | H5 | 120.0° | 117.5° |
| C2 | C3 | H4 | 120.0° | 117.5° |
| C3 | C4 | C2 | 59.9° | 60.0° |
| C3 | C4 | H7 | 120.0° | 117.5° |
| C3 | C4 | H6 | 120.0° | 117.5° |
| C4 | C3 | H5 | 120.0° | 117.5° |
| C4 | C3 | H4 | 120.0° | 117.5° |
| C2 | C4 | H7 | 120.0° | 117.5° |
| C2 | C4 | H6 | 120.0° | 117.4° |
| C4 | C2 | H3 | 116.3° | 117.4° |
| C | N1 | C5 | 120.4° | 120.6° |
| C | N1 | C13 | 124.1° | 120.6° |
| N1 | C5 | C6 | 110.4° | 108.6° |
| C5 | N1 | C13 | 112.9° | 118.8° |
| N1 | C5 | H8 | 109.3° | 109.6° |
| N1 | C5 | H9 | 109.2° | 109.6° |
| C5 | C6 | N2 | 109.3° | 108.7° |
| C6 | C5 | H8 | 109.2° | 109.6° |
| C6 | C5 | H9 | 109.3° | 109.6° |
| C5 | C6 | H11 | 109.5° | 109.6° |
| C5 | C6 | H10 | 109.6° | 109.6° |
| C6 | N2 | C7 | 129.3° | 120.6° |
| C6 | N2 | C12 | 111.8° | 118.8° |
| N2 | C6 | H11 | 109.5° | 109.6° |
| N2 | C6 | H10 | 109.5° | 109.6° |
| N2 | C7 | O1 | 120.7° | 120.0° |
| N2 | C7 | C8 | 122.5° | 120.0° |
| C7 | N2 | C12 | 118.7° | 120.6° |
| O1 | C7 | C8 | 116.6° | 120.0° |
| C7 | C8 | C9 | 128.7° | 126.0° |
| C7 | C8 | O2 | 120.8° | 126.0° |
| C8 | C9 | C10 | 106.9° | 106.8° |
| C9 | C8 | O2 | 110.1° | 108.0° |
| C8 | C9 | H12 | 126.5° | 126.6° |
| C9 | C10 | C11 | 107.1° | 107.1° |
| C9 | C10 | H13 | 126.5° | 126.5° |
| C10 | C9 | H12 | 126.5° | 126.6° |
| C10 | C11 | CL | 130.8° | 125.6° |
| C10 | C11 | O2 | 111.2° | 108.7° |
| C11 | C10 | H13 | 126.4° | 126.4° |
| CL | C11 | O2 | 118.0° | 125.7° |
| C11 | O2 | C8 | 104.6° | 109.4° |
| N2 | C12 | C13 | 110.2° | 108.7° |
| N2 | C12 | H14 | 109.3° | 109.6° |
| N2 | C12 | H15 | 109.3° | 109.6° |
| C12 | C13 | N1 | 110.6° | 108.6° |
| C12 | C13 | H17 | 109.2° | 109.6° |
| C12 | C13 | H16 | 109.2° | 109.6° |
| C13 | C12 | H14 | 109.3° | 109.6° |
| C13 | C12 | H15 | 109.3° | 109.6° |
| N1 | C13 | H17 | 109.2° | 109.6° |
| N1 | C13 | H16 | 109.2° | 109.6° |
| H7 | C4 | H6 | 109.5° | 115.7° |
| H8 | C5 | H9 | 109.5° | 109.8° |
| H11 | C6 | H10 | 109.4° | 109.7° |
| H17 | C13 | H16 | 109.5° | 109.8° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.7° |
| H5 | C3 | H4 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | N1 | 179.8° | 179.9° |
| O | C | N | C1 | 32.1° | 5.1° |
| O | C | N1 | C5 | 17.8° | 174.8° |
| O | C | N1 | C13 | 178.2° | 5.5° |
| O | C | N | H | 147.9° | 174.9° |
| C | N | C1 | H | 180.0° | 180.0° |
| C | N | C1 | C2 | 134.6° | 180.0° |
| N | C | N1 | C5 | 162.0° | 5.1° |
| N | C | N1 | C13 | 1.6° | 174.5° |
| C | N | C1 | H1 | 14.3° | 60.1° |
| C | N | C1 | H2 | 105.1° | 60.0° |
| N | C1 | C2 | H1 | 120.3° | 120.0° |
| N | C1 | C2 | H2 | 120.3° | 120.0° |
| N | C1 | C2 | C3 | 93.3° | 116.4° |
| N | C1 | C2 | C4 | 162.6° | 175.0° |
| C1 | N | C | N1 | 148.1° | 174.8° |
| N | C1 | H1 | H2 | 119.0° | 120.0° |
| N | C1 | C2 | H3 | 50.0° | 29.4° |
| C1 | C2 | C3 | C4 | 110.3° | 107.5° |
| C1 | C2 | C3 | H3 | 143.1° | 145.1° |
| C1 | C2 | C4 | H3 | 147.3° | 145.0° |
| C1 | C2 | C4 | H7 | 3.4° | 145.0° |
| C1 | C2 | C4 | H6 | 144.5° | 0.0° |
| C2 | C1 | N | H | 45.4° | 0.0° |
| C2 | C1 | H1 | H2 | 119.1° | 120.0° |
| C1 | C2 | C3 | H5 | 0.8° | 145.0° |
| C1 | C2 | C3 | H4 | 140.2° | 0.0° |
| C2 | C3 | C4 | H5 | 109.5° | 107.5° |
| C2 | C3 | C4 | H4 | 109.5° | 107.5° |
| C3 | C2 | C4 | H3 | 106.7° | 107.5° |
| C3 | C2 | C4 | H7 | 109.4° | 107.5° |
| C3 | C2 | C4 | H6 | 109.4° | 107.5° |
| C3 | C2 | C1 | H1 | 146.4° | 123.6° |
| C3 | C2 | C1 | H2 | 27.0° | 3.6° |
| C2 | C3 | H5 | H4 | 144.7° | 145.7° |
| C3 | C4 | H7 | H6 | 144.8° | 145.8° |
| C4 | C3 | H5 | H4 | 144.7° | 145.6° |
| C2 | C4 | H7 | H6 | 144.8° | 145.7° |
| C4 | C2 | C1 | H1 | 77.1° | 55.0° |
| C4 | C2 | C1 | H2 | 42.3° | 65.1° |
| C | N1 | C5 | C13 | 162.4° | 179.7° |
| C | N1 | C5 | C6 | 142.5° | 124.4° |
| C | N1 | C13 | C12 | 144.4° | 124.4° |
| C | N1 | C5 | H8 | 22.4° | 115.8° |
| C | N1 | C5 | H9 | 97.4° | 4.7° |
| C | N1 | C13 | H17 | 24.2° | 4.7° |
| C | N1 | C13 | H16 | 95.4° | 115.8° |
| N1 | C | N | H | 31.9° | 5.2° |
| N1 | C5 | C6 | H8 | 120.2° | 119.7° |
| N1 | C5 | C6 | H9 | 120.1° | 119.7° |
| N1 | C5 | C6 | N2 | 56.4° | 49.5° |
| C5 | N1 | C13 | C12 | 53.9° | 55.2° |
| N1 | C5 | H8 | H9 | 119.6° | 120.4° |
| N1 | C5 | C6 | H11 | 63.5° | 169.2° |
| N1 | C5 | C6 | H10 | 176.4° | 70.3° |
| C5 | N1 | C13 | H17 | 174.1° | 174.9° |
| C5 | N1 | C13 | H16 | 66.3° | 64.5° |
| C5 | C6 | N2 | H11 | 120.0° | 119.8° |
| C5 | C6 | N2 | H10 | 120.0° | 119.8° |
| C5 | C6 | N2 | C7 | 117.1° | 124.8° |
| C5 | C6 | N2 | C12 | 59.5° | 55.2° |
| C6 | C5 | N1 | C13 | 55.1° | 55.2° |
| C6 | C5 | H8 | H9 | 119.6° | 120.5° |
| C5 | C6 | H11 | H10 | 120.1° | 120.5° |
| C6 | N2 | C7 | C12 | 176.3° | 180.0° |
| C6 | N2 | C7 | O1 | 162.7° | 173.3° |
| C6 | N2 | C7 | C8 | 21.7° | 6.6° |
| C6 | N2 | C12 | C13 | 58.7° | 55.2° |
| N2 | C6 | C5 | H8 | 176.6° | 70.3° |
| N2 | C6 | C5 | H9 | 63.7° | 169.2° |
| N2 | C6 | H11 | H10 | 120.1° | 120.4° |
| C6 | N2 | C12 | H14 | 61.4° | 64.6° |
| C6 | N2 | C12 | H15 | 178.8° | 175.0° |
| N2 | C7 | O1 | C8 | 175.9° | 179.9° |
| N2 | C7 | C8 | C9 | 175.7° | 172.6° |
| N2 | C7 | C8 | O2 | 12.0° | 7.2° |
| C7 | N2 | C12 | C13 | 118.2° | 124.8° |
| C7 | N2 | C6 | H11 | 123.0° | 5.0° |
| C7 | N2 | C6 | H10 | 2.9° | 115.4° |
| C7 | N2 | C12 | H14 | 121.6° | 115.4° |
| C7 | N2 | C12 | H15 | 1.9° | 5.0° |
| O1 | C7 | C8 | C9 | 8.4° | 7.3° |
| O1 | C7 | C8 | O2 | 163.9° | 172.9° |
| O1 | C7 | N2 | C12 | 21.0° | 6.7° |
| C7 | C8 | C9 | O2 | 173.0° | 179.9° |
| C7 | C8 | C9 | C10 | 171.5° | 180.0° |
| C7 | C8 | O2 | C11 | 172.0° | 179.9° |
| C8 | C7 | N2 | C12 | 154.6° | 173.4° |
| C7 | C8 | C9 | H12 | 8.5° | 0.1° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.7° | 0.1° |
| C9 | C8 | O2 | C11 | 1.6° | 0.2° |
| C8 | C9 | C10 | H13 | 179.3° | 179.9° |
| C9 | C10 | C11 | H13 | 180.0° | 180.0° |
| C9 | C10 | C11 | CL | 176.9° | 180.0° |
| C9 | C10 | C11 | O2 | 0.4° | 0.0° |
| C10 | C9 | C8 | O2 | 1.4° | 0.2° |
| C10 | C11 | CL | O2 | 177.1° | 180.0° |
| C10 | C11 | O2 | C8 | 1.2° | 0.1° |
| C11 | C10 | C9 | H12 | 179.3° | 179.8° |
| CL | C11 | O2 | C8 | 176.4° | 179.9° |
| CL | C11 | C10 | H13 | 3.1° | 0.0° |
| O2 | C11 | C10 | H13 | 179.7° | 180.0° |
| O2 | C8 | C9 | H12 | 178.6° | 179.7° |
| N2 | C12 | C13 | H14 | 120.1° | 119.8° |
| N2 | C12 | C13 | H15 | 120.1° | 119.7° |
| N2 | C12 | C13 | N1 | 54.5° | 49.5° |
| C12 | N2 | C6 | H11 | 60.5° | 175.0° |
| C12 | N2 | C6 | H10 | 179.5° | 64.6° |
| N2 | C12 | C13 | H17 | 174.7° | 169.1° |
| N2 | C12 | C13 | H16 | 65.7° | 70.3° |
| N2 | C12 | H14 | H15 | 119.6° | 120.4° |
| C12 | C13 | N1 | H17 | 120.2° | 119.7° |
| C12 | C13 | N1 | H16 | 120.2° | 119.8° |
| C12 | C13 | H17 | H16 | 119.5° | 120.5° |
| C13 | C12 | H14 | H15 | 119.7° | 120.4° |
| C13 | N1 | C5 | H8 | 175.2° | 64.5° |
| C13 | N1 | C5 | H9 | 65.1° | 175.0° |
| N1 | C13 | H17 | H16 | 119.5° | 120.4° |
| N1 | C13 | C12 | H14 | 65.6° | 70.3° |
| N1 | C13 | C12 | H15 | 174.6° | 169.2° |
| H7 | C4 | C2 | H3 | 143.9° | 0.0° |
| H7 | C4 | C3 | H5 | 0.0° | 0.0° |
| H7 | C4 | C3 | H4 | 141.1° | 145.0° |
| H6 | C4 | C2 | H3 | 2.8° | 145.0° |
| H6 | C4 | C3 | H5 | 141.1° | 145.1° |
| H6 | C4 | C3 | H4 | 0.0° | 0.1° |
| H8 | C5 | C6 | H11 | 56.6° | 49.5° |
| H8 | C5 | C6 | H10 | 63.4° | 170.0° |
| H9 | C5 | C6 | H11 | 176.3° | 71.1° |
| H9 | C5 | C6 | H10 | 56.3° | 49.4° |
| H13 | C10 | C9 | H12 | 0.7° | 0.2° |
| H17 | C13 | C12 | H14 | 54.6° | 49.4° |
| H17 | C13 | C12 | H15 | 65.3° | 71.1° |
| H16 | C13 | C12 | H14 | 174.2° | 169.9° |
| H16 | C13 | C12 | H15 | 54.4° | 49.4° |
| H | N | C1 | H1 | 165.7° | 119.9° |
| H | N | C1 | H2 | 74.9° | 120.0° |
| H1 | C1 | C2 | H3 | 70.3° | 90.6° |
| H2 | C1 | C2 | H3 | 170.3° | 149.3° |
| H3 | C2 | C3 | H5 | 143.9° | 0.1° |
| H3 | C2 | C3 | H4 | 2.9° | 145.1° |
