IIV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C6 | doub | 1.21Å | 1.23Å | |
| N3 | C6 | sing | 1.35Å | 1.34Å | |
| N3 | C7 | sing | 1.46Å | 1.46Å | |
| C6 | C3 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | trip | 1.17Å | 1.21Å | |
| BR1 | C9 | sing | 1.90Å | 1.96Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| O2 | C5 | doub | 1.21Å | 1.23Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| C5 | N2 | sing | 1.35Å | 1.32Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C6 | N3 | 122.3° | 120.1° |
| O3 | C6 | C3 | 119.6° | 120.0° |
| C6 | N3 | C7 | 125.9° | 120.0° |
| N3 | C6 | C3 | 118.0° | 120.0° |
| C6 | N3 | H9 | 117.1° | 120.0° |
| N3 | C7 | C8 | 109.8° | 109.5° |
| N3 | C7 | H3 | 109.4° | 109.4° |
| N3 | C7 | H4 | 109.4° | 109.5° |
| C7 | N3 | H9 | 117.1° | 120.0° |
| C6 | C3 | C4 | 101.1° | 109.5° |
| C6 | C3 | N1 | 116.0° | 109.5° |
| C6 | C3 | H8 | 109.2° | 109.5° |
| C7 | C8 | C9 | 163.0° | 180.0° |
| C8 | C7 | H3 | 109.4° | 109.4° |
| C8 | C7 | H4 | 109.4° | 109.5° |
| C8 | C9 | BR1 | 158.5° | 179.9° |
| C3 | C4 | C5 | 110.3° | 109.5° |
| C4 | C3 | N1 | 110.7° | 109.5° |
| C3 | C4 | H1 | 109.3° | 109.5° |
| C3 | C4 | H2 | 109.3° | 109.5° |
| C4 | C3 | H8 | 109.2° | 109.5° |
| C4 | C5 | O2 | 120.5° | 119.9° |
| C4 | C5 | N2 | 116.1° | 120.0° |
| C5 | C4 | H1 | 109.3° | 109.4° |
| C5 | C4 | H2 | 109.3° | 109.4° |
| O2 | C5 | N2 | 123.4° | 120.1° |
| C3 | N1 | C2 | 124.4° | 120.0° |
| C3 | N1 | H5 | 117.8° | 120.0° |
| N1 | C3 | H8 | 110.1° | 109.5° |
| C5 | N2 | H6 | 120.0° | 120.0° |
| C5 | N2 | H7 | 120.0° | 120.0° |
| N1 | C2 | C1 | 117.2° | 120.0° |
| N1 | C2 | O1 | 121.1° | 120.0° |
| C2 | N1 | H5 | 117.8° | 120.0° |
| C1 | C2 | O1 | 121.7° | 120.0° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H6 | N2 | H7 | 120.0° | 120.0° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C6 | N3 | C3 | 177.2° | 180.0° |
| O3 | C6 | N3 | C7 | 129.6° | 0.0° |
| O3 | C6 | C3 | C4 | 76.9° | 100.0° |
| O3 | C6 | C3 | N1 | 42.9° | 20.0° |
| O3 | C6 | C3 | H8 | 168.0° | 140.0° |
| O3 | C6 | N3 | H9 | 50.4° | 180.0° |
| C6 | N3 | C7 | H9 | 180.0° | 180.0° |
| C6 | N3 | C7 | C8 | 76.7° | 180.0° |
| N3 | C6 | C3 | C4 | 100.3° | 80.0° |
| N3 | C6 | C3 | N1 | 139.8° | 160.0° |
| C6 | N3 | C7 | H3 | 43.3° | 60.1° |
| C6 | N3 | C7 | H4 | 163.3° | 59.9° |
| N3 | C6 | C3 | H8 | 14.8° | 40.0° |
| C7 | N3 | C6 | C3 | 53.2° | 180.0° |
| N3 | C7 | C8 | H3 | 120.1° | 119.9° |
| N3 | C7 | C8 | H4 | 120.1° | 120.1° |
| N3 | C7 | C8 | C9 | 85.5° | 162.2° |
| N3 | C7 | H3 | H4 | 119.9° | 120.0° |
| C6 | C3 | C4 | N1 | 123.5° | 120.0° |
| C6 | C3 | C4 | H8 | 115.0° | 120.0° |
| C6 | C3 | C4 | C5 | 123.6° | 175.0° |
| C6 | C3 | N1 | H8 | 124.6° | 120.1° |
| C6 | C3 | N1 | C2 | 100.6° | 60.0° |
| C6 | C3 | C4 | H1 | 116.3° | 55.0° |
| C6 | C3 | C4 | H2 | 3.4° | 65.0° |
| C6 | C3 | N1 | H5 | 79.4° | 120.0° |
| C3 | C6 | N3 | H9 | 126.7° | 0.0° |
| C7 | C8 | C9 | BR1 | 121.7° | 107.2° |
| C8 | C7 | H3 | H4 | 119.8° | 120.0° |
| C8 | C7 | N3 | H9 | 103.3° | 0.0° |
| C9 | C8 | C7 | H3 | 34.5° | 77.9° |
| C9 | C8 | C7 | H4 | 154.4° | 42.1° |
| C3 | C4 | C5 | H1 | 120.1° | 120.0° |
| C3 | C4 | C5 | H2 | 120.2° | 120.0° |
| C3 | C4 | C5 | O2 | 66.3° | 0.0° |
| C4 | C3 | N1 | H8 | 120.9° | 120.0° |
| C3 | C4 | C5 | N2 | 114.3° | 180.0° |
| C4 | C3 | N1 | C2 | 144.9° | 60.0° |
| C3 | C4 | H1 | H2 | 119.6° | 120.1° |
| C4 | C3 | N1 | H5 | 35.1° | 120.0° |
| C4 | C5 | O2 | N2 | 179.3° | 180.0° |
| C5 | C4 | C3 | N1 | 112.9° | 65.0° |
| C5 | C4 | H1 | H2 | 119.6° | 119.9° |
| C4 | C5 | N2 | H6 | 179.3° | 0.0° |
| C4 | C5 | N2 | H7 | 0.7° | 179.9° |
| C5 | C4 | C3 | H8 | 8.6° | 55.0° |
| O2 | C5 | C4 | H1 | 173.5° | 120.0° |
| O2 | C5 | C4 | H2 | 53.8° | 120.0° |
| O2 | C5 | N2 | H6 | 0.0° | 180.0° |
| O2 | C5 | N2 | H7 | 180.0° | 0.1° |
| C3 | N1 | C2 | H5 | 180.0° | 180.0° |
| C3 | N1 | C2 | C1 | 46.1° | 180.0° |
| C3 | N1 | C2 | O1 | 133.4° | 0.0° |
| N1 | C3 | C4 | H1 | 7.2° | 175.0° |
| N1 | C3 | C4 | H2 | 127.0° | 55.0° |
| N2 | C5 | C4 | H1 | 5.8° | 60.0° |
| N2 | C5 | C4 | H2 | 125.5° | 59.9° |
| C5 | N2 | H6 | H7 | 180.0° | 179.9° |
| N1 | C2 | C1 | O1 | 179.5° | 180.0° |
| C2 | N1 | C3 | H8 | 24.0° | 179.9° |
| N1 | C2 | C1 | H10 | 179.5° | 90.0° |
| N1 | C2 | C1 | H11 | 59.5° | 150.0° |
| N1 | C2 | C1 | H12 | 60.5° | 30.0° |
| C1 | C2 | N1 | H5 | 133.9° | 0.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 119.9° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| O1 | C2 | N1 | H5 | 46.6° | 180.0° |
| O1 | C2 | C1 | H10 | 0.0° | 90.0° |
| O1 | C2 | C1 | H11 | 120.0° | 30.0° |
| O1 | C2 | C1 | H12 | 120.0° | 150.0° |
| H1 | C4 | C3 | H8 | 128.7° | 65.0° |
| H2 | C4 | C3 | H8 | 111.6° | 175.0° |
| H3 | C7 | N3 | H9 | 136.6° | 120.0° |
| H4 | C7 | N3 | H9 | 16.7° | 120.0° |
| H5 | N1 | C3 | H8 | 156.0° | 0.0° |
| H10 | C1 | H11 | H12 | 119.9° | 120.1° |
