ITH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C11 | doub | 1.21Å | 1.21Å | |
| N4 | C11 | sing | 1.35Å | 1.37Å | |
| N4 | C10 | sing | 1.35Å | 1.37Å | |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| O3 | C10 | doub | 1.21Å | 1.21Å | |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| C12 | N3 | sing | 1.47Å | 1.47Å | |
| C9 | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C2 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.58Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C5 | sing | 1.47Å | 1.48Å | |
| N1 | C8 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C7 | O2 | doub | 1.21Å | 1.22Å | |
| C7 | N2 | sing | 1.35Å | 1.37Å | |
| C6 | N2 | sing | 1.35Å | 1.38Å | |
| C6 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H19 | sing | 1.01Å | 1.00Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | H20 | sing | 1.01Å | 1.00Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C11 | N4 | 122.6° | 119.7° |
| O4 | C11 | C12 | 121.3° | 119.7° |
| C11 | N4 | C10 | 124.2° | 121.0° |
| N4 | C11 | C12 | 116.1° | 120.6° |
| C11 | N4 | H16 | 117.9° | 119.6° |
| N4 | C10 | O3 | 121.8° | 119.8° |
| N4 | C10 | C9 | 117.5° | 120.5° |
| C10 | N4 | H16 | 117.9° | 119.5° |
| C11 | C12 | N3 | 111.6° | 109.4° |
| C11 | C12 | H18 | 109.0° | 109.5° |
| C11 | C12 | H17 | 108.9° | 109.5° |
| O3 | C10 | C9 | 120.6° | 119.7° |
| C10 | C9 | N3 | 114.7° | 109.4° |
| C10 | C9 | H14 | 108.2° | 109.5° |
| C10 | C9 | H15 | 108.1° | 109.5° |
| C12 | N3 | C9 | 110.1° | 109.2° |
| C12 | N3 | C2 | 116.0° | 109.5° |
| C12 | N3 | H20 | 103.9° | 109.5° |
| N3 | C12 | H18 | 108.9° | 109.6° |
| N3 | C12 | H17 | 108.9° | 109.4° |
| C9 | N3 | C2 | 117.4° | 109.6° |
| C9 | N3 | H20 | 103.8° | 109.5° |
| N3 | C9 | H14 | 108.2° | 109.5° |
| N3 | C9 | H15 | 108.2° | 109.6° |
| N3 | C2 | C1 | 104.0° | 109.5° |
| N3 | C2 | C3 | 113.5° | 109.5° |
| N3 | C2 | H4 | 107.8° | 109.4° |
| C2 | N3 | H20 | 103.7° | 109.5° |
| C1 | C2 | C3 | 117.0° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.6° | 109.5° |
| C2 | C3 | C4 | 110.6° | 109.4° |
| C2 | C3 | N1 | 117.9° | 109.5° |
| C3 | C2 | H4 | 106.7° | 109.5° |
| C2 | C3 | H5 | 104.8° | 109.4° |
| C4 | C3 | N1 | 111.4° | 109.5° |
| C4 | C3 | H5 | 105.4° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.4° |
| C3 | N1 | C5 | 118.3° | 109.5° |
| C3 | N1 | C8 | 117.4° | 109.5° |
| N1 | C3 | H5 | 105.7° | 109.5° |
| C3 | N1 | H19 | 100.7° | 109.5° |
| C5 | N1 | C8 | 114.2° | 109.1° |
| N1 | C5 | C6 | 116.4° | 109.4° |
| C5 | N1 | H19 | 100.8° | 109.5° |
| N1 | C5 | H10 | 107.7° | 109.5° |
| N1 | C5 | H9 | 107.7° | 109.5° |
| N1 | C8 | C7 | 114.8° | 109.3° |
| C8 | N1 | H19 | 100.7° | 109.6° |
| N1 | C8 | H12 | 108.1° | 109.4° |
| N1 | C8 | H13 | 108.1° | 109.5° |
| C5 | C6 | N2 | 119.0° | 120.5° |
| C5 | C6 | O1 | 120.1° | 119.8° |
| C6 | C5 | H10 | 107.7° | 109.5° |
| C6 | C5 | H9 | 107.7° | 109.5° |
| C8 | C7 | O2 | 122.2° | 119.8° |
| C8 | C7 | N2 | 115.2° | 120.6° |
| C7 | C8 | H12 | 108.1° | 109.5° |
| C7 | C8 | H13 | 108.1° | 109.5° |
| O2 | C7 | N2 | 122.5° | 119.7° |
| C7 | N2 | C6 | 125.2° | 120.9° |
| C7 | N2 | H11 | 117.4° | 119.5° |
| N2 | C6 | O1 | 120.9° | 119.7° |
| C6 | N2 | H11 | 117.4° | 119.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.6° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H6 | 109.5° | 109.5° |
| H8 | C4 | H6 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.4° | 109.4° |
| H18 | C12 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C11 | N4 | C12 | 179.5° | 180.0° |
| O4 | C11 | N4 | C10 | 162.5° | 179.8° |
| O4 | C11 | C12 | N3 | 137.6° | 150.4° |
| O4 | C11 | N4 | H16 | 17.5° | 0.2° |
| O4 | C11 | C12 | H18 | 17.3° | 30.3° |
| O4 | C11 | C12 | H17 | 102.1° | 89.7° |
| C11 | N4 | C10 | H16 | 180.0° | 179.9° |
| C11 | N4 | C10 | O3 | 174.7° | 179.7° |
| C11 | N4 | C10 | C9 | 7.5° | 0.1° |
| N4 | C11 | C12 | N3 | 41.8° | 29.5° |
| N4 | C11 | C12 | H18 | 162.1° | 149.6° |
| N4 | C11 | C12 | H17 | 78.5° | 90.3° |
| C10 | N4 | C11 | C12 | 17.0° | 0.1° |
| N4 | C10 | O3 | C9 | 177.7° | 179.9° |
| N4 | C10 | C9 | N3 | 23.2° | 29.5° |
| N4 | C10 | C9 | H14 | 97.6° | 90.4° |
| N4 | C10 | C9 | H15 | 144.0° | 149.6° |
| C11 | C12 | N3 | H18 | 120.3° | 120.1° |
| C11 | C12 | N3 | H17 | 120.3° | 119.9° |
| C11 | C12 | N3 | C9 | 56.6° | 58.1° |
| C11 | C12 | N3 | C2 | 79.8° | 178.1° |
| C11 | C12 | N3 | H20 | 167.2° | 61.8° |
| C12 | C11 | N4 | H16 | 163.0° | 179.8° |
| C11 | C12 | H18 | H17 | 119.1° | 120.1° |
| O3 | C10 | C9 | N3 | 158.9° | 150.3° |
| O3 | C10 | C9 | H14 | 80.3° | 89.7° |
| O3 | C10 | C9 | H15 | 38.2° | 30.2° |
| O3 | C10 | N4 | H16 | 5.3° | 0.3° |
| C10 | C9 | N3 | C12 | 47.8° | 58.1° |
| C10 | C9 | N3 | H14 | 120.8° | 119.9° |
| C10 | C9 | N3 | H15 | 120.8° | 120.1° |
| C10 | C9 | N3 | C2 | 87.9° | 178.1° |
| C10 | C9 | N3 | H20 | 158.5° | 61.8° |
| C10 | C9 | H14 | H15 | 117.6° | 120.0° |
| C9 | C10 | N4 | H16 | 172.5° | 179.8° |
| C12 | N3 | C9 | C2 | 135.7° | 120.0° |
| C12 | N3 | C9 | H20 | 110.7° | 119.9° |
| C12 | N3 | C2 | H20 | 113.1° | 120.1° |
| C12 | N3 | C2 | C1 | 20.4° | 57.7° |
| C12 | N3 | C2 | C3 | 107.8° | 177.7° |
| C12 | N3 | C2 | H4 | 134.4° | 62.3° |
| C12 | N3 | C9 | H14 | 73.0° | 61.8° |
| C12 | N3 | C9 | H15 | 168.6° | 178.2° |
| N3 | C12 | H18 | H17 | 119.0° | 120.0° |
| C9 | N3 | C2 | H20 | 113.7° | 120.1° |
| C9 | N3 | C2 | C1 | 112.8° | 177.5° |
| C9 | N3 | C2 | C3 | 119.1° | 62.5° |
| C9 | N3 | C2 | H4 | 1.2° | 57.5° |
| N3 | C9 | H14 | H15 | 117.6° | 120.1° |
| C9 | N3 | C12 | H18 | 176.9° | 178.2° |
| C9 | N3 | C12 | H17 | 63.7° | 61.8° |
| N3 | C2 | C1 | C3 | 125.9° | 120.0° |
| N3 | C2 | C1 | H4 | 114.2° | 119.9° |
| N3 | C2 | C3 | H4 | 118.5° | 119.9° |
| N3 | C2 | C3 | C4 | 51.1° | 34.7° |
| N3 | C2 | C3 | N1 | 179.2° | 85.4° |
| N3 | C2 | C1 | H1 | 180.0° | 174.7° |
| N3 | C2 | C1 | H2 | 60.0° | 65.4° |
| N3 | C2 | C1 | H3 | 60.0° | 54.6° |
| N3 | C2 | C3 | H5 | 62.0° | 154.6° |
| C2 | N3 | C9 | H14 | 151.4° | 58.2° |
| C2 | N3 | C9 | H15 | 32.9° | 61.8° |
| C2 | N3 | C12 | H18 | 40.6° | 61.8° |
| C2 | N3 | C12 | H17 | 159.9° | 58.2° |
| C1 | C2 | C3 | H4 | 120.4° | 120.0° |
| C1 | C2 | C3 | C4 | 172.2° | 85.4° |
| C1 | C2 | C3 | N1 | 58.1° | 154.6° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 59.1° | 34.6° |
| C1 | C2 | N3 | H20 | 133.5° | 62.4° |
| C2 | C3 | C4 | N1 | 133.2° | 120.0° |
| C2 | C3 | C4 | H5 | 112.7° | 119.9° |
| C2 | C3 | N1 | H5 | 116.7° | 119.9° |
| C2 | C3 | N1 | C5 | 72.7° | 174.5° |
| C2 | C3 | N1 | C8 | 144.0° | 65.9° |
| C3 | C2 | C1 | H1 | 54.1° | 54.7° |
| C3 | C2 | C1 | H2 | 174.1° | 174.6° |
| C3 | C2 | C1 | H3 | 65.9° | 65.4° |
| C2 | C3 | C4 | H7 | 180.0° | 176.0° |
| C2 | C3 | C4 | H8 | 60.0° | 64.0° |
| C2 | C3 | C4 | H6 | 60.0° | 55.9° |
| C2 | C3 | N1 | H19 | 35.8° | 54.4° |
| C3 | C2 | N3 | H20 | 5.4° | 57.6° |
| C4 | C3 | N1 | H5 | 113.9° | 120.1° |
| C4 | C3 | N1 | C5 | 56.7° | 54.5° |
| C4 | C3 | N1 | C8 | 86.6° | 174.1° |
| C4 | C3 | C2 | H4 | 67.5° | 154.6° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H6 | 120.0° | 120.0° |
| C3 | C4 | H8 | H6 | 120.0° | 120.0° |
| C4 | C3 | N1 | H19 | 165.2° | 65.6° |
| C3 | N1 | C5 | C8 | 144.4° | 119.9° |
| C3 | N1 | C5 | H19 | 108.5° | 120.1° |
| C3 | N1 | C8 | H19 | 108.2° | 120.2° |
| C3 | N1 | C5 | C6 | 115.1° | 178.1° |
| C3 | N1 | C8 | C7 | 100.5° | 178.1° |
| N1 | C3 | C2 | H4 | 62.3° | 34.5° |
| N1 | C3 | C4 | H7 | 46.8° | 55.9° |
| N1 | C3 | C4 | H8 | 166.8° | 175.9° |
| N1 | C3 | C4 | H6 | 73.2° | 64.1° |
| C3 | N1 | C5 | H10 | 5.9° | 58.2° |
| C3 | N1 | C5 | H9 | 123.9° | 61.9° |
| C3 | N1 | C8 | H12 | 138.7° | 61.9° |
| C3 | N1 | C8 | H13 | 20.3° | 58.2° |
| C5 | N1 | C8 | H19 | 107.1° | 119.9° |
| N1 | C5 | C6 | H10 | 121.0° | 120.0° |
| N1 | C5 | C6 | H9 | 121.0° | 120.0° |
| C5 | N1 | C8 | C7 | 44.2° | 58.2° |
| N1 | C5 | C6 | N2 | 10.2° | 29.6° |
| N1 | C5 | C6 | O1 | 168.6° | 150.4° |
| C5 | N1 | C3 | H5 | 170.6° | 65.6° |
| N1 | C5 | H10 | H9 | 116.8° | 120.1° |
| C5 | N1 | C8 | H12 | 76.5° | 178.2° |
| C5 | N1 | C8 | H13 | 165.0° | 61.7° |
| C8 | N1 | C5 | C6 | 29.3° | 58.2° |
| N1 | C8 | C7 | H12 | 120.8° | 119.9° |
| N1 | C8 | C7 | H13 | 120.8° | 119.9° |
| N1 | C8 | C7 | O2 | 141.7° | 150.3° |
| N1 | C8 | C7 | N2 | 39.8° | 29.6° |
| C8 | N1 | C3 | H5 | 27.3° | 54.1° |
| C8 | N1 | C5 | H10 | 150.3° | 61.7° |
| C8 | N1 | C5 | H9 | 91.7° | 178.2° |
| N1 | C8 | H12 | H13 | 117.6° | 120.0° |
| C5 | C6 | N2 | C7 | 6.1° | 0.1° |
| C5 | C6 | N2 | O1 | 178.8° | 180.0° |
| C6 | C5 | N1 | H19 | 136.4° | 61.7° |
| C6 | C5 | H10 | H9 | 116.9° | 120.0° |
| C5 | C6 | N2 | H11 | 174.0° | 179.9° |
| C8 | C7 | O2 | N2 | 178.3° | 180.0° |
| C8 | C7 | N2 | C6 | 20.9° | 0.2° |
| C7 | C8 | N1 | H19 | 151.3° | 61.7° |
| C8 | C7 | N2 | H11 | 159.1° | 179.9° |
| C7 | C8 | H12 | H13 | 117.6° | 120.1° |
| O2 | C7 | N2 | C6 | 160.6° | 179.8° |
| O2 | C7 | N2 | H11 | 19.4° | 0.2° |
| O2 | C7 | C8 | H12 | 97.5° | 30.4° |
| O2 | C7 | C8 | H13 | 20.9° | 89.7° |
| C7 | N2 | C6 | H11 | 180.0° | 180.0° |
| C7 | N2 | C6 | O1 | 172.8° | 179.9° |
| N2 | C7 | C8 | H12 | 80.9° | 149.6° |
| N2 | C7 | C8 | H13 | 160.6° | 90.3° |
| N2 | C6 | C5 | H10 | 131.2° | 90.4° |
| N2 | C6 | C5 | H9 | 110.8° | 149.6° |
| O1 | C6 | C5 | H10 | 47.6° | 89.6° |
| O1 | C6 | C5 | H9 | 70.3° | 30.4° |
| O1 | C6 | N2 | H11 | 7.2° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 65.9° | 65.4° |
| H2 | C1 | C2 | H4 | 54.2° | 54.6° |
| H3 | C1 | C2 | H4 | 174.1° | 174.5° |
| H4 | C2 | C3 | H5 | 179.5° | 85.5° |
| H4 | C2 | N3 | H20 | 112.5° | 177.6° |
| H5 | C3 | C4 | H7 | 67.3° | 64.1° |
| H5 | C3 | C4 | H8 | 52.7° | 55.9° |
| H5 | C3 | C4 | H6 | 172.7° | 175.9° |
| H5 | C3 | N1 | H19 | 80.9° | 174.3° |
| H7 | C4 | H8 | H6 | 120.0° | 120.1° |
| H19 | N1 | C5 | H10 | 102.7° | 178.3° |
| H19 | N1 | C5 | H9 | 15.3° | 58.3° |
| H19 | N1 | C8 | H12 | 30.6° | 58.3° |
| H19 | N1 | C8 | H13 | 87.9° | 178.4° |
| H20 | N3 | C9 | H14 | 37.7° | 178.3° |
| H20 | N3 | C9 | H15 | 80.7° | 58.3° |
| H20 | N3 | C12 | H18 | 72.5° | 58.3° |
| H20 | N3 | C12 | H17 | 46.9° | 178.3° |
