MIL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C1' | sing | 1.48Å | 1.50Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.50Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.46Å | 1.45Å | Aromatic |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| C4 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| C5 | C5A | sing | 1.43Å | 1.42Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C2A | H2A1 | sing | 1.09Å | 1.11Å | |
| C2A | H2A2 | sing | 1.09Å | 1.11Å | |
| C2A | H2A3 | sing | 1.09Å | 1.11Å | |
| C5A | N5A | trip | 1.14Å | 1.13Å | |
| C1' | C2' | doub | 1.40Å | 1.38Å | Aromatic |
| C1' | C6' | sing | 1.40Å | 1.41Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | N4' | doub | 1.32Å | 1.33Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C5' | C6' | doub | 1.38Å | 1.36Å | Aromatic |
| C5' | N4' | sing | 1.32Å | 1.33Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.2° | 120.3° |
| C2 | C1 | C1' | 125.7° | 119.8° |
| C1 | C2 | C2A | 129.7° | 119.3° |
| C1 | C2 | N3 | 116.5° | 121.6° |
| C6 | C1 | C1' | 115.0° | 119.9° |
| C1 | C6 | C5 | 121.9° | 118.7° |
| C1 | C6 | H6 | 120.9° | 120.6° |
| C1 | C1' | C2' | 120.6° | 121.0° |
| C1 | C1' | C6' | 120.7° | 120.9° |
| C2A | C2 | N3 | 113.8° | 119.2° |
| C2 | C2A | H2A1 | 129.6° | 109.5° |
| C2 | C2A | H2A2 | 105.1° | 109.4° |
| C2 | C2A | H2A3 | 105.2° | 109.5° |
| C2 | N3 | C4 | 129.9° | 121.2° |
| C2 | N3 | HN3 | 114.0° | 119.3° |
| C5 | C4 | O4 | 124.6° | 120.2° |
| C5 | C4 | N3 | 112.5° | 119.6° |
| C4 | C5 | C6 | 119.9° | 118.5° |
| C4 | C5 | C5A | 114.2° | 120.7° |
| O4 | C4 | N3 | 122.8° | 120.2° |
| C4 | N3 | HN3 | 116.1° | 119.4° |
| C6 | C5 | C5A | 126.0° | 120.7° |
| C5 | C6 | H6 | 117.2° | 120.7° |
| C5 | C5A | N5A | 168.8° | 180.0° |
| H2A1 | C2A | H2A2 | 105.2° | 109.5° |
| H2A1 | C2A | H2A3 | 105.2° | 109.6° |
| H2A2 | C2A | H2A3 | 104.0° | 109.4° |
| C2' | C1' | C6' | 118.7° | 118.1° |
| C1' | C2' | C3' | 117.4° | 119.1° |
| C1' | C2' | H2' | 121.2° | 120.5° |
| C1' | C6' | C5' | 117.5° | 119.1° |
| C1' | C6' | H6' | 122.8° | 120.4° |
| C3' | C2' | H2' | 121.4° | 120.5° |
| C2' | C3' | N4' | 125.6° | 120.9° |
| C2' | C3' | H3' | 119.4° | 119.5° |
| N4' | C3' | H3' | 115.0° | 119.6° |
| C3' | N4' | C5' | 115.2° | 122.0° |
| C6' | C5' | N4' | 125.6° | 120.9° |
| C6' | C5' | H5' | 118.5° | 119.6° |
| C5' | C6' | H6' | 119.7° | 120.5° |
| N4' | C5' | H5' | 115.9° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C1' | 178.5° | 179.9° |
| C1 | C2 | C2A | N3 | 179.2° | 179.7° |
| C1 | C2 | N3 | C4 | 0.1° | 0.6° |
| C2 | C1 | C6 | C5 | 2.2° | 0.0° |
| C2 | C1 | C6 | H6 | 177.7° | 180.0° |
| C1 | C2 | C2A | H2A1 | 180.0° | 180.0° |
| C1 | C2 | C2A | H2A2 | 54.7° | 60.0° |
| C1 | C2 | C2A | H2A3 | 54.7° | 59.9° |
| C2 | C1 | C1' | C2' | 50.7° | 120.0° |
| C2 | C1 | C1' | C6' | 131.9° | 60.4° |
| C1 | C2 | N3 | HN3 | 179.9° | 180.0° |
| C6 | C1 | C2 | C2A | 179.9° | 180.0° |
| C6 | C1 | C2 | N3 | 1.0° | 0.3° |
| C1 | C6 | C5 | C4 | 2.4° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C5A | 179.7° | 180.0° |
| C6 | C1 | C1' | C2' | 127.7° | 59.9° |
| C6 | C1 | C1' | C6' | 49.6° | 119.7° |
| C1' | C1 | C2 | C2A | 1.5° | 0.0° |
| C1' | C1 | C2 | N3 | 179.3° | 179.7° |
| C1' | C1 | C6 | C5 | 179.2° | 179.9° |
| C1' | C1 | C6 | H6 | 0.8° | 0.0° |
| C1 | C1' | C2' | C6' | 177.4° | 179.6° |
| C1 | C1' | C2' | C3' | 178.8° | 180.0° |
| C1 | C1' | C2' | H2' | 1.1° | 0.2° |
| C1 | C1' | C6' | C5' | 178.6° | 179.8° |
| C1 | C1' | C6' | H6' | 1.4° | 0.3° |
| C2A | C2 | N3 | C4 | 179.2° | 179.7° |
| C2 | C2A | H2A1 | H2A2 | 125.2° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 125.3° | 120.1° |
| C2 | C2A | H2A2 | H2A3 | 110.3° | 119.9° |
| C2A | C2 | N3 | HN3 | 0.8° | 0.3° |
| C2 | N3 | C4 | C5 | 0.0° | 0.7° |
| C2 | N3 | C4 | O4 | 179.6° | 179.7° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.4° |
| N3 | C2 | C2A | H2A1 | 0.9° | 0.2° |
| N3 | C2 | C2A | H2A2 | 126.1° | 119.8° |
| N3 | C2 | C2A | H2A3 | 124.4° | 120.4° |
| C5 | C4 | O4 | N3 | 179.5° | 179.6° |
| C4 | C5 | C6 | C5A | 177.9° | 179.9° |
| C4 | C5 | C6 | H6 | 177.6° | 180.0° |
| C4 | C5 | C5A | N5A | 174.6° | 161.1° |
| C5 | C4 | N3 | HN3 | 180.0° | 180.0° |
| O4 | C4 | C5 | C6 | 179.2° | 180.0° |
| O4 | C4 | C5 | C5A | 1.1° | 0.1° |
| O4 | C4 | N3 | HN3 | 0.5° | 0.3° |
| N3 | C4 | C5 | C6 | 1.3° | 0.4° |
| N3 | C4 | C5 | C5A | 179.4° | 179.7° |
| C6 | C5 | C5A | N5A | 3.4° | 19.0° |
| C5A | C5 | C6 | H6 | 0.4° | 0.1° |
| H2A1 | C2A | H2A2 | H2A3 | 110.4° | 120.0° |
| C1' | C2' | C3' | H2' | 179.9° | 179.9° |
| C1' | C2' | C3' | N4' | 1.4° | 0.0° |
| C1' | C2' | C3' | H3' | 178.7° | 179.9° |
| C2' | C1' | C6' | C5' | 1.1° | 0.6° |
| C2' | C1' | C6' | H6' | 178.8° | 180.0° |
| C6' | C1' | C2' | C3' | 1.4° | 0.3° |
| C6' | C1' | C2' | H2' | 178.5° | 179.8° |
| C1' | C6' | C5' | H6' | 180.0° | 179.4° |
| C1' | C6' | C5' | N4' | 0.8° | 0.6° |
| C1' | C6' | C5' | H5' | 179.3° | 179.7° |
| C2' | C3' | N4' | H3' | 179.9° | 179.9° |
| C2' | C3' | N4' | C5' | 0.9° | 0.0° |
| H2' | C2' | C3' | N4' | 178.6° | 179.9° |
| H2' | C2' | C3' | H3' | 1.4° | 0.0° |
| C3' | N4' | C5' | C6' | 0.6° | 0.2° |
| C3' | N4' | C5' | H5' | 179.4° | 180.0° |
| H3' | C3' | N4' | C5' | 179.1° | 180.0° |
| C6' | C5' | N4' | H5' | 180.0° | 179.8° |
| N4' | C5' | C6' | H6' | 179.2° | 180.0° |
| H5' | C5' | C6' | H6' | 0.8° | 0.2° |
