ZJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.25Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C1 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| N3 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | O2 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | doub | 1.37Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.36Å | Aromatic |
| C13 | O3 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | C4 | sing | 1.53Å | 1.49Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| C10 | O3 | sing | 1.35Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 120.6° | 120.0° |
| O1 | C1 | N2 | 120.7° | 120.0° |
| C1 | N1 | C2 | 122.2° | 120.0° |
| N1 | C1 | N2 | 118.6° | 120.0° |
| C1 | N1 | H1 | 118.9° | 120.0° |
| N1 | C2 | C3 | 118.1° | 117.5° |
| N1 | C2 | C4 | 118.0° | 117.5° |
| C2 | N1 | H1 | 118.9° | 120.0° |
| N1 | C2 | H2 | 116.8° | 115.6° |
| C2 | C3 | C4 | 60.0° | 60.0° |
| C3 | C2 | C4 | 59.9° | 60.0° |
| C3 | C2 | H2 | 116.0° | 117.5° |
| C2 | C3 | H4 | 120.0° | 117.5° |
| C2 | C3 | H3 | 120.0° | 117.5° |
| C3 | C4 | C2 | 60.1° | 60.0° |
| C3 | C4 | H6 | 120.0° | 117.5° |
| C3 | C4 | H5 | 120.0° | 117.5° |
| C4 | C3 | H4 | 120.0° | 117.5° |
| C4 | C3 | H3 | 120.0° | 117.5° |
| C1 | N2 | C5 | 125.0° | 120.6° |
| C1 | N2 | C8 | 121.2° | 120.4° |
| N2 | C5 | C6 | 111.6° | 108.8° |
| C5 | N2 | C8 | 113.6° | 119.0° |
| N2 | C5 | H7 | 108.9° | 109.2° |
| N2 | C5 | H8 | 108.9° | 109.9° |
| C5 | C6 | N3 | 108.2° | 108.6° |
| C6 | C5 | H7 | 109.0° | 109.6° |
| C6 | C5 | H8 | 109.0° | 109.6° |
| C5 | C6 | H10 | 109.8° | 109.6° |
| C5 | C6 | H9 | 109.8° | 109.6° |
| C6 | N3 | C7 | 110.8° | 118.8° |
| C6 | N3 | C9 | 120.7° | 120.6° |
| N3 | C6 | H10 | 109.8° | 109.6° |
| N3 | C6 | H9 | 109.8° | 109.6° |
| N3 | C7 | C8 | 109.5° | 108.7° |
| C7 | N3 | C9 | 128.4° | 120.6° |
| N3 | C7 | H11 | 109.5° | 109.7° |
| N3 | C7 | H12 | 109.5° | 109.6° |
| C7 | C8 | N2 | 112.0° | 108.6° |
| C8 | C7 | H11 | 109.5° | 109.6° |
| C8 | C7 | H12 | 109.5° | 109.5° |
| C7 | C8 | H14 | 108.8° | 109.6° |
| C7 | C8 | H13 | 108.8° | 109.6° |
| N3 | C9 | O2 | 118.2° | 120.0° |
| N3 | C9 | C10 | 124.5° | 120.0° |
| O2 | C9 | C10 | 116.9° | 120.0° |
| C9 | C10 | C11 | 131.5° | 126.0° |
| C9 | C10 | O3 | 118.9° | 126.0° |
| C10 | C11 | C12 | 107.3° | 106.7° |
| C11 | C10 | O3 | 109.6° | 108.0° |
| C10 | C11 | H15 | 126.4° | 126.6° |
| C11 | C12 | C13 | 105.9° | 107.1° |
| C12 | C11 | H15 | 126.3° | 126.7° |
| C11 | C12 | H16 | 127.1° | 126.4° |
| C12 | C13 | O3 | 110.4° | 108.8° |
| C12 | C13 | H17 | 124.8° | 125.6° |
| C13 | C12 | H16 | 127.0° | 126.5° |
| C13 | O3 | C10 | 106.8° | 109.4° |
| O3 | C13 | H17 | 124.8° | 125.6° |
| C2 | C4 | H6 | 120.0° | 117.5° |
| C2 | C4 | H5 | 120.0° | 117.5° |
| C4 | C2 | H2 | 116.0° | 117.5° |
| N2 | C8 | H14 | 108.8° | 109.6° |
| N2 | C8 | H13 | 108.8° | 109.7° |
| H6 | C4 | H5 | 109.5° | 115.6° |
| H7 | C5 | H8 | 109.5° | 109.7° |
| H10 | C6 | H9 | 109.5° | 109.8° |
| H11 | C7 | H12 | 109.5° | 109.7° |
| H14 | C8 | H13 | 109.5° | 109.7° |
| H4 | C3 | H3 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | N2 | 176.1° | 180.0° |
| O1 | C1 | N1 | C2 | 17.9° | 5.2° |
| O1 | C1 | N2 | C5 | 177.6° | 174.7° |
| O1 | C1 | N2 | C8 | 7.6° | 4.7° |
| O1 | C1 | N1 | H1 | 162.0° | 174.5° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | C3 | 176.5° | 155.3° |
| N1 | C1 | N2 | C5 | 6.3° | 5.3° |
| C1 | N1 | C2 | C4 | 107.6° | 136.1° |
| N1 | C1 | N2 | C8 | 168.5° | 175.3° |
| C1 | N1 | C2 | H2 | 37.9° | 9.6° |
| N1 | C2 | C3 | C4 | 107.7° | 107.5° |
| N1 | C2 | C3 | H2 | 145.9° | 145.0° |
| C2 | N1 | C1 | N2 | 158.2° | 174.9° |
| N1 | C2 | C4 | H2 | 145.8° | 145.1° |
| N1 | C2 | C4 | H6 | 1.6° | 145.1° |
| N1 | C2 | C4 | H5 | 142.5° | 0.0° |
| N1 | C2 | C3 | H4 | 1.7° | 145.0° |
| N1 | C2 | C3 | H3 | 142.8° | 0.0° |
| C2 | C3 | C4 | H4 | 109.5° | 107.5° |
| C2 | C3 | C4 | H3 | 109.5° | 107.5° |
| C3 | C2 | C4 | H2 | 106.3° | 107.4° |
| C3 | C2 | N1 | H1 | 3.5° | 25.0° |
| C3 | C2 | C4 | H6 | 109.5° | 107.5° |
| C3 | C2 | C4 | H5 | 109.5° | 107.5° |
| C2 | C3 | H4 | H3 | 144.7° | 145.7° |
| C3 | C4 | H6 | H5 | 144.7° | 145.7° |
| C4 | C3 | H4 | H3 | 144.7° | 145.7° |
| C1 | N2 | C5 | C8 | 175.1° | 179.4° |
| C1 | N2 | C5 | C6 | 133.6° | 124.8° |
| C1 | N2 | C8 | C7 | 135.7° | 124.6° |
| N2 | C1 | N1 | H1 | 21.8° | 5.4° |
| C1 | N2 | C5 | H7 | 106.1° | 115.7° |
| C1 | N2 | C5 | H8 | 13.2° | 4.7° |
| C1 | N2 | C8 | H14 | 103.9° | 4.9° |
| C1 | N2 | C8 | H13 | 15.3° | 115.6° |
| N2 | C5 | C6 | H7 | 120.3° | 119.3° |
| N2 | C5 | C6 | H8 | 120.3° | 120.3° |
| N2 | C5 | C6 | N3 | 57.1° | 49.0° |
| C5 | N2 | C8 | C7 | 49.0° | 54.8° |
| N2 | C5 | H7 | H8 | 119.0° | 120.5° |
| N2 | C5 | C6 | H10 | 176.9° | 168.7° |
| N2 | C5 | C6 | H9 | 62.7° | 70.7° |
| C5 | N2 | C8 | H14 | 71.4° | 174.5° |
| C5 | N2 | C8 | H13 | 169.4° | 65.0° |
| C5 | C6 | N3 | H10 | 119.8° | 119.7° |
| C5 | C6 | N3 | H9 | 119.8° | 119.7° |
| C5 | C6 | N3 | C7 | 63.0° | 55.3° |
| C5 | C6 | N3 | C9 | 114.9° | 125.1° |
| C6 | C5 | N2 | C8 | 51.3° | 54.6° |
| C6 | C5 | H7 | H8 | 119.1° | 120.4° |
| C5 | C6 | H10 | H9 | 120.6° | 120.4° |
| C6 | N3 | C7 | C9 | 177.7° | 179.7° |
| C6 | N3 | C7 | C8 | 61.2° | 55.5° |
| C6 | N3 | C9 | O2 | 19.1° | 6.9° |
| C6 | N3 | C9 | C10 | 154.3° | 173.1° |
| N3 | C6 | C5 | H7 | 63.2° | 70.3° |
| N3 | C6 | C5 | H8 | 177.4° | 169.3° |
| N3 | C6 | H10 | H9 | 120.6° | 120.5° |
| C6 | N3 | C7 | H11 | 178.8° | 64.3° |
| C6 | N3 | C7 | H12 | 58.8° | 175.2° |
| N3 | C7 | C8 | H11 | 120.0° | 119.8° |
| N3 | C7 | C8 | H12 | 120.0° | 119.7° |
| C7 | N3 | C9 | O2 | 163.4° | 173.4° |
| C7 | N3 | C9 | C10 | 23.3° | 6.5° |
| N3 | C7 | C8 | N2 | 52.9° | 49.5° |
| C7 | N3 | C6 | H10 | 177.2° | 175.0° |
| C7 | N3 | C6 | H9 | 56.8° | 64.5° |
| N3 | C7 | H11 | H12 | 120.0° | 120.4° |
| N3 | C7 | C8 | H14 | 67.5° | 169.2° |
| N3 | C7 | C8 | H13 | 173.2° | 70.4° |
| C8 | C7 | N3 | C9 | 116.6° | 124.8° |
| C7 | C8 | N2 | H14 | 120.4° | 119.7° |
| C7 | C8 | N2 | H13 | 120.4° | 119.8° |
| C8 | C7 | H11 | H12 | 120.0° | 120.4° |
| C7 | C8 | H14 | H13 | 118.8° | 120.4° |
| N3 | C9 | O2 | C10 | 173.9° | 180.0° |
| N3 | C9 | C10 | C11 | 173.0° | 172.6° |
| N3 | C9 | C10 | O3 | 9.8° | 7.8° |
| C9 | N3 | C6 | H10 | 4.9° | 5.4° |
| C9 | N3 | C6 | H9 | 125.3° | 115.2° |
| C9 | N3 | C7 | H11 | 3.4° | 115.4° |
| C9 | N3 | C7 | H12 | 123.4° | 5.1° |
| O2 | C9 | C10 | C11 | 13.6° | 7.4° |
| O2 | C9 | C10 | O3 | 163.6° | 172.2° |
| C9 | C10 | C11 | O3 | 177.4° | 179.7° |
| C9 | C10 | C11 | C12 | 176.9° | 179.7° |
| C9 | C10 | O3 | C13 | 177.4° | 179.7° |
| C9 | C10 | C11 | H15 | 3.1° | 0.3° |
| C10 | C11 | C12 | H15 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | O3 | C13 | 0.4° | 0.1° |
| C10 | C11 | C12 | H16 | 179.6° | 180.0° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | O3 | 0.2° | 0.0° |
| C12 | C11 | C10 | O3 | 0.5° | 0.1° |
| C11 | C12 | C13 | H17 | 179.8° | 179.9° |
| C12 | C13 | O3 | H17 | 180.0° | 179.9° |
| C12 | C13 | O3 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H15 | 179.6° | 180.0° |
| O3 | C13 | C12 | H16 | 179.8° | 180.0° |
| C4 | C2 | N1 | H1 | 72.3° | 43.6° |
| C2 | C4 | H6 | H5 | 144.6° | 145.6° |
| C8 | N2 | C5 | H7 | 69.0° | 64.9° |
| C8 | N2 | C5 | H8 | 171.7° | 174.7° |
| N2 | C8 | C7 | H11 | 172.9° | 70.4° |
| N2 | C8 | C7 | H12 | 67.1° | 169.2° |
| N2 | C8 | H14 | H13 | 118.8° | 120.5° |
| C10 | O3 | C13 | H17 | 179.9° | 180.0° |
| O3 | C10 | C11 | H15 | 179.5° | 180.0° |
| H1 | N1 | C2 | H2 | 142.1° | 170.7° |
| H6 | C4 | C2 | H2 | 144.2° | 0.1° |
| H6 | C4 | C3 | H4 | 0.0° | 0.1° |
| H6 | C4 | C3 | H3 | 141.1° | 145.0° |
| H5 | C4 | C2 | H2 | 3.3° | 145.1° |
| H5 | C4 | C3 | H4 | 141.0° | 145.0° |
| H5 | C4 | C3 | H3 | 0.1° | 0.1° |
| H7 | C5 | C6 | H10 | 56.6° | 49.4° |
| H7 | C5 | C6 | H9 | 177.0° | 170.0° |
| H8 | C5 | C6 | H10 | 62.8° | 71.0° |
| H8 | C5 | C6 | H9 | 57.6° | 49.6° |
| H11 | C7 | C8 | H14 | 52.5° | 49.4° |
| H11 | C7 | C8 | H13 | 66.8° | 169.8° |
| H12 | C7 | C8 | H14 | 172.5° | 71.1° |
| H12 | C7 | C8 | H13 | 53.2° | 49.3° |
| H17 | C13 | C12 | H16 | 0.2° | 0.1° |
| H15 | C11 | C12 | H16 | 0.5° | 0.0° |
| H2 | C2 | C3 | H4 | 144.2° | 0.0° |
| H2 | C2 | C3 | H3 | 3.1° | 145.0° |
