IJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| N1 | C3 | doub | 1.32Å | 1.38Å | |
| N1 | C4 | sing | 1.34Å | 1.30Å | |
| C3 | C2 | sing | 1.42Å | 1.46Å | |
| C10 | O2 | doub | 1.21Å | 1.22Å | |
| C10 | N5 | sing | 1.35Å | 1.33Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | N5 | sing | 1.47Å | 1.45Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C4 | O1 | doub | 1.21Å | 1.24Å | |
| C2 | C1 | doub | 1.34Å | 1.32Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | N2 | sing | 1.46Å | 1.47Å | |
| N2 | C9 | sing | 1.37Å | 1.34Å | |
| N4 | C9 | doub | 1.30Å | 1.33Å | |
| C9 | N3 | sing | 1.37Å | 1.33Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H19 | sing | 1.08Å | 1.08Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | O2 | 121.9° | 120.0° |
| C11 | C10 | N5 | 117.6° | 120.0° |
| C10 | C11 | H4 | 109.5° | 109.4° |
| C10 | C11 | H5 | 109.5° | 109.4° |
| C10 | C11 | H6 | 109.4° | 109.4° |
| C3 | N1 | C4 | 127.9° | 120.0° |
| N1 | C3 | C2 | 125.9° | 120.0° |
| N1 | C3 | H13 | 117.0° | 120.0° |
| N1 | C4 | C5 | 115.8° | 120.0° |
| N1 | C4 | O1 | 122.8° | 120.0° |
| C3 | C2 | C1 | 117.1° | 120.0° |
| C2 | C3 | H13 | 117.1° | 120.0° |
| C3 | C2 | H19 | 121.4° | 120.0° |
| O2 | C10 | N5 | 120.5° | 120.0° |
| C10 | N5 | C5 | 121.9° | 120.0° |
| C10 | N5 | H21 | 119.0° | 120.0° |
| C4 | C5 | N5 | 106.1° | 109.5° |
| C4 | C5 | C6 | 119.5° | 109.5° |
| C5 | C4 | O1 | 120.7° | 120.0° |
| C4 | C5 | H1 | 107.6° | 109.5° |
| N5 | C5 | C6 | 107.0° | 109.4° |
| N5 | C5 | H1 | 108.7° | 109.5° |
| C5 | N5 | H21 | 119.1° | 120.0° |
| C5 | C6 | C7 | 113.3° | 109.5° |
| C6 | C5 | H1 | 107.5° | 109.5° |
| C5 | C6 | H2 | 108.5° | 109.5° |
| C5 | C6 | H3 | 108.5° | 109.4° |
| C2 | C1 | H17 | 120.0° | 120.0° |
| C2 | C1 | H18 | 120.0° | 120.0° |
| C1 | C2 | H19 | 121.4° | 120.0° |
| C6 | C7 | C8 | 118.3° | 109.5° |
| C7 | C6 | H2 | 108.5° | 109.5° |
| C7 | C6 | H3 | 108.5° | 109.5° |
| C6 | C7 | H7 | 107.2° | 109.5° |
| C6 | C7 | H8 | 107.2° | 109.5° |
| C7 | C8 | N2 | 119.7° | 109.5° |
| C8 | C7 | H7 | 107.2° | 109.4° |
| C8 | C7 | H8 | 107.3° | 109.5° |
| C7 | C8 | H9 | 106.8° | 109.4° |
| C7 | C8 | H10 | 106.8° | 109.5° |
| C8 | N2 | C9 | 127.9° | 120.0° |
| N2 | C8 | H9 | 106.9° | 109.5° |
| N2 | C8 | H10 | 106.9° | 109.5° |
| C8 | N2 | H12 | 116.1° | 120.0° |
| N2 | C9 | N4 | 121.6° | 120.0° |
| N2 | C9 | N3 | 118.3° | 120.0° |
| C9 | N2 | H12 | 116.1° | 120.0° |
| N4 | C9 | N3 | 119.9° | 120.0° |
| C9 | N4 | H20 | 112.0° | 120.1° |
| C9 | N3 | H15 | 120.0° | 120.0° |
| C9 | N3 | H16 | 120.0° | 120.0° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H15 | N3 | H16 | 120.0° | 120.0° |
| H17 | C1 | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | O2 | N5 | 176.1° | 179.9° |
| C11 | C10 | N5 | C5 | 50.8° | 180.0° |
| C10 | C11 | H4 | H5 | 120.0° | 119.9° |
| C10 | C11 | H4 | H6 | 120.0° | 120.0° |
| C10 | C11 | H5 | H6 | 120.0° | 119.9° |
| C11 | C10 | N5 | H21 | 129.2° | 0.1° |
| N1 | C3 | C2 | H13 | 180.0° | 180.0° |
| C3 | N1 | C4 | C5 | 143.7° | 127.2° |
| C3 | N1 | C4 | O1 | 26.5° | 53.1° |
| N1 | C3 | C2 | C1 | 139.8° | 174.7° |
| N1 | C3 | C2 | H19 | 40.2° | 5.3° |
| C4 | N1 | C3 | C2 | 49.2° | 6.0° |
| N1 | C4 | C5 | O1 | 170.4° | 179.7° |
| N1 | C4 | C5 | N5 | 86.3° | 160.3° |
| N1 | C4 | C5 | C6 | 152.9° | 79.7° |
| N1 | C4 | C5 | H1 | 30.0° | 40.3° |
| C4 | N1 | C3 | H13 | 130.8° | 174.0° |
| C3 | C2 | C1 | H19 | 180.0° | 180.0° |
| C3 | C2 | C1 | H17 | 0.0° | 180.0° |
| C3 | C2 | C1 | H18 | 180.0° | 0.0° |
| O2 | C10 | N5 | C5 | 125.5° | 0.0° |
| O2 | C10 | C11 | H4 | 0.0° | 0.1° |
| O2 | C10 | C11 | H5 | 120.0° | 120.1° |
| O2 | C10 | C11 | H6 | 120.0° | 120.0° |
| O2 | C10 | N5 | H21 | 54.5° | 180.0° |
| C10 | N5 | C5 | C4 | 118.6° | 60.0° |
| C10 | N5 | C5 | H21 | 180.0° | 179.9° |
| C10 | N5 | C5 | C6 | 112.8° | 60.0° |
| C10 | N5 | C5 | H1 | 3.1° | 179.9° |
| N5 | C10 | C11 | H4 | 176.2° | 180.0° |
| N5 | C10 | C11 | H5 | 56.2° | 60.0° |
| N5 | C10 | C11 | H6 | 63.8° | 59.9° |
| C4 | C5 | N5 | C6 | 128.6° | 120.0° |
| C4 | C5 | N5 | H1 | 115.5° | 120.1° |
| C4 | C5 | C6 | H1 | 122.9° | 120.1° |
| C4 | C5 | C6 | C7 | 73.7° | 175.0° |
| C4 | C5 | C6 | H2 | 46.9° | 64.9° |
| C4 | C5 | C6 | H3 | 165.8° | 55.0° |
| C4 | C5 | N5 | H21 | 61.4° | 120.1° |
| N5 | C5 | C6 | H1 | 116.7° | 120.0° |
| N5 | C5 | C4 | O1 | 84.1° | 20.0° |
| N5 | C5 | C6 | C7 | 46.7° | 65.0° |
| N5 | C5 | C6 | H2 | 167.3° | 55.0° |
| N5 | C5 | C6 | H3 | 73.8° | 175.0° |
| C6 | C5 | C4 | O1 | 36.7° | 99.9° |
| C5 | C6 | C7 | H2 | 120.5° | 120.0° |
| C5 | C6 | C7 | H3 | 120.6° | 120.0° |
| C5 | C6 | C7 | C8 | 80.6° | 180.0° |
| C5 | C6 | H2 | H3 | 118.3° | 119.9° |
| C5 | C6 | C7 | H7 | 40.6° | 60.0° |
| C5 | C6 | C7 | H8 | 158.1° | 60.0° |
| C6 | C5 | N5 | H21 | 67.2° | 120.0° |
| O1 | C4 | C5 | H1 | 159.6° | 140.0° |
| C1 | C2 | C3 | H13 | 40.2° | 5.3° |
| C2 | C1 | H17 | H18 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 121.2° | 120.0° |
| C6 | C7 | C8 | H8 | 121.2° | 120.0° |
| C6 | C7 | C8 | N2 | 123.0° | 180.0° |
| C7 | C6 | C5 | H1 | 163.4° | 54.9° |
| C7 | C6 | H2 | H3 | 118.3° | 120.0° |
| C6 | C7 | H7 | H8 | 116.0° | 120.1° |
| C6 | C7 | C8 | H9 | 115.5° | 60.0° |
| C6 | C7 | C8 | H10 | 1.6° | 60.0° |
| C7 | C8 | N2 | H9 | 121.4° | 120.0° |
| C7 | C8 | N2 | H10 | 121.4° | 120.0° |
| C7 | C8 | N2 | C9 | 34.0° | 180.0° |
| C8 | C7 | C6 | H2 | 158.8° | 60.0° |
| C8 | C7 | C6 | H3 | 40.0° | 60.0° |
| C8 | C7 | H7 | H8 | 116.1° | 120.0° |
| C7 | C8 | H9 | H10 | 115.4° | 120.0° |
| C7 | C8 | N2 | H12 | 146.0° | 0.0° |
| C8 | N2 | C9 | H12 | 180.0° | 179.9° |
| C8 | N2 | C9 | N4 | 61.9° | 0.1° |
| C8 | N2 | C9 | N3 | 123.0° | 180.0° |
| N2 | C8 | C7 | H7 | 1.8° | 60.0° |
| N2 | C8 | C7 | H8 | 115.7° | 60.0° |
| N2 | C8 | H9 | H10 | 115.4° | 120.1° |
| N2 | C9 | N4 | N3 | 175.1° | 179.9° |
| C9 | N2 | C8 | H9 | 87.4° | 60.1° |
| C9 | N2 | C8 | H10 | 155.4° | 60.0° |
| N2 | C9 | N3 | H15 | 175.2° | 0.0° |
| N2 | C9 | N3 | H16 | 4.8° | 179.9° |
| N2 | C9 | N4 | H20 | 175.1° | 180.0° |
| N4 | C9 | N2 | H12 | 118.2° | 180.0° |
| N4 | C9 | N3 | H15 | 0.0° | 180.0° |
| N4 | C9 | N3 | H16 | 180.0° | 0.0° |
| N3 | C9 | N2 | H12 | 57.0° | 0.0° |
| C9 | N3 | H15 | H16 | 180.0° | 180.0° |
| N3 | C9 | N4 | H20 | 0.0° | 0.1° |
| H1 | C5 | C6 | H2 | 76.1° | 175.0° |
| H1 | C5 | C6 | H3 | 42.8° | 65.1° |
| H1 | C5 | N5 | H21 | 176.9° | 0.0° |
| H2 | C6 | C7 | H7 | 79.9° | 180.0° |
| H2 | C6 | C7 | H8 | 37.6° | 60.0° |
| H3 | C6 | C7 | H7 | 161.2° | 59.9° |
| H3 | C6 | C7 | H8 | 81.3° | NaN° |
| H4 | C11 | H5 | H6 | 120.0° | 120.1° |
| H7 | C7 | C8 | H9 | 123.2° | 180.0° |
| H7 | C7 | C8 | H10 | 119.7° | 60.0° |
| H8 | C7 | C8 | H9 | 5.7° | 60.0° |
| H8 | C7 | C8 | H10 | 122.8° | 180.0° |
| H9 | C8 | N2 | H12 | 92.6° | 120.0° |
| H10 | C8 | N2 | H12 | 24.6° | 120.0° |
| H13 | C3 | C2 | H19 | 139.8° | 174.7° |
| H17 | C1 | C2 | H19 | 180.0° | 0.0° |
| H18 | C1 | C2 | H19 | 0.0° | 180.0° |
