EV3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | CL15 | sing | 1.74Å | 1.72Å | |
| C2 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.37Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.33Å | Aromatic |
| C6 | N9 | sing | 1.39Å | 1.34Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | N10 | sing | 1.38Å | 1.40Å | |
| N9 | C11 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | O14 | sing | 1.43Å | 1.42Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| N10 | HN1A | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.3° | 120.5° |
| C2 | C1 | CL15 | 120.4° | 119.8° |
| C1 | C2 | C4 | 120.7° | 120.5° |
| C1 | C2 | H2 | 119.6° | 119.7° |
| C3 | C1 | CL15 | 119.3° | 119.8° |
| C1 | C3 | C5 | 118.0° | 119.7° |
| C1 | C3 | H3 | 121.0° | 120.1° |
| C2 | C4 | C6 | 118.0° | 119.8° |
| C4 | C2 | H2 | 119.7° | 119.8° |
| C2 | C4 | H4 | 121.0° | 120.1° |
| C3 | C5 | C6 | 122.1° | 119.5° |
| C3 | C5 | N7 | 128.5° | 133.4° |
| C5 | C3 | H3 | 121.0° | 120.1° |
| C4 | C6 | C5 | 120.8° | 120.0° |
| C4 | C6 | N9 | 131.7° | 133.9° |
| C6 | C4 | H4 | 121.0° | 120.1° |
| C6 | C5 | N7 | 109.4° | 107.1° |
| C5 | C6 | N9 | 107.5° | 106.1° |
| C5 | N7 | C8 | 105.7° | 109.7° |
| C6 | N9 | C8 | 106.3° | 107.3° |
| C6 | N9 | C11 | 125.9° | 126.3° |
| N7 | C8 | N9 | 111.1° | 109.8° |
| N7 | C8 | N10 | 122.9° | 125.1° |
| N9 | C8 | N10 | 126.0° | 125.1° |
| C8 | N9 | C11 | 127.8° | 126.4° |
| C8 | N10 | HN10 | 109.5° | 120.0° |
| C8 | N10 | HN1A | 109.5° | 120.0° |
| N9 | C11 | C12 | 111.9° | 109.5° |
| N9 | C11 | H11 | 108.7° | 109.5° |
| N9 | C11 | H11A | 108.7° | 109.5° |
| C11 | C12 | C13 | 116.9° | 109.5° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C12 | C11 | H11A | 108.7° | 109.4° |
| C11 | C12 | H12 | 107.1° | 109.5° |
| C11 | C12 | H12A | 107.1° | 109.4° |
| C12 | C13 | O14 | 111.0° | 109.5° |
| C13 | C12 | H12 | 107.1° | 109.5° |
| C13 | C12 | H12A | 107.1° | 109.5° |
| C12 | C13 | H13 | 109.0° | 109.4° |
| C12 | C13 | H13A | 109.0° | 109.5° |
| O14 | C13 | H13 | 109.0° | 109.5° |
| O14 | C13 | H13A | 109.0° | 109.5° |
| C13 | O14 | HO14 | 109.5° | 114.0° |
| HN10 | N10 | HN1A | 109.5° | 120.0° |
| H11 | C11 | H11A | 110.3° | 109.5° |
| H12 | C12 | H12A | 111.8° | 109.5° |
| H13 | C13 | H13A | 110.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | CL15 | 179.7° | 179.7° |
| C1 | C2 | C4 | H2 | 180.0° | 180.0° |
| C2 | C1 | C3 | C5 | 0.3° | 0.0° |
| C1 | C2 | C4 | C6 | 0.2° | 0.0° |
| C2 | C1 | C3 | H3 | 179.8° | 180.0° |
| C1 | C2 | C4 | H4 | 179.8° | 180.0° |
| C3 | C1 | C2 | C4 | 0.4° | 0.0° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C1 | C3 | C5 | C6 | 0.0° | 0.0° |
| C1 | C3 | C5 | N7 | 180.0° | 180.0° |
| C3 | C1 | C2 | H2 | 179.6° | 179.9° |
| CL15 | C1 | C2 | C4 | 180.0° | 179.7° |
| CL15 | C1 | C3 | C5 | 179.9° | 179.7° |
| CL15 | C1 | C2 | H2 | 0.1° | 0.3° |
| CL15 | C1 | C3 | H3 | 0.1° | 0.2° |
| C2 | C4 | C6 | H4 | 180.0° | 180.0° |
| C2 | C4 | C6 | C5 | 0.0° | 0.0° |
| C2 | C4 | C6 | N9 | 179.4° | 179.9° |
| C3 | C5 | C6 | C4 | 0.2° | 0.0° |
| C3 | C5 | C6 | N7 | 180.0° | 180.0° |
| C3 | C5 | C6 | N9 | 179.6° | 180.0° |
| C3 | C5 | N7 | C8 | 179.7° | 180.0° |
| C4 | C6 | C5 | N9 | 179.5° | 179.9° |
| C4 | C6 | C5 | N7 | 179.9° | 180.0° |
| C4 | C6 | N9 | C8 | 179.7° | 180.0° |
| C4 | C6 | N9 | C11 | 1.6° | 0.0° |
| C6 | C4 | C2 | H2 | 179.8° | 180.0° |
| C6 | C5 | N7 | C8 | 0.4° | 0.0° |
| C5 | C6 | N9 | C8 | 0.3° | 0.1° |
| C5 | C6 | N9 | C11 | 179.0° | 180.0° |
| C6 | C5 | C3 | H3 | 180.0° | 180.0° |
| C5 | C6 | C4 | H4 | 180.0° | 180.0° |
| N7 | C5 | C6 | N9 | 0.4° | 0.1° |
| C5 | N7 | C8 | N9 | 0.2° | 0.0° |
| C5 | N7 | C8 | N10 | 179.7° | 179.9° |
| N7 | C5 | C3 | H3 | 0.0° | 0.0° |
| C6 | N9 | C8 | N7 | 0.1° | 0.1° |
| C6 | N9 | C8 | C11 | 178.7° | 180.0° |
| C6 | N9 | C8 | N10 | 179.5° | 179.9° |
| C6 | N9 | C11 | C12 | 87.1° | 90.0° |
| N9 | C6 | C4 | H4 | 0.6° | 0.0° |
| C6 | N9 | C11 | H11 | 152.9° | 150.0° |
| C6 | N9 | C11 | H11A | 32.8° | 30.0° |
| N7 | C8 | N9 | N10 | 179.5° | 179.9° |
| N7 | C8 | N9 | C11 | 178.8° | 180.0° |
| N7 | C8 | N10 | HN10 | 0.0° | 0.1° |
| N7 | C8 | N10 | HN1A | 120.0° | 180.0° |
| C8 | N9 | C11 | C12 | 91.3° | 90.0° |
| N9 | C8 | N10 | HN10 | 179.5° | 179.9° |
| N9 | C8 | N10 | HN1A | 60.5° | 0.0° |
| C8 | N9 | C11 | H11 | 28.7° | 30.0° |
| C8 | N9 | C11 | H11A | 148.7° | 150.0° |
| N10 | C8 | N9 | C11 | 0.8° | 0.1° |
| C8 | N10 | HN10 | HN1A | 120.0° | 179.9° |
| N9 | C11 | C12 | H11 | 120.0° | 120.0° |
| N9 | C11 | C12 | H11A | 120.0° | 120.0° |
| N9 | C11 | C12 | C13 | 51.7° | 180.0° |
| N9 | C11 | H11 | H11A | 119.0° | 120.0° |
| N9 | C11 | C12 | H12 | 171.7° | 60.0° |
| N9 | C11 | C12 | H12A | 68.3° | 60.0° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 120.0° | 120.0° |
| C11 | C12 | C13 | O14 | 99.2° | 180.0° |
| C12 | C11 | H11 | H11A | 119.0° | 120.0° |
| C11 | C12 | H12 | H12A | 117.0° | 120.0° |
| C11 | C12 | C13 | H13 | 140.8° | 60.0° |
| C11 | C12 | C13 | H13A | 20.8° | 60.0° |
| C12 | C13 | O14 | H13 | 120.0° | 119.9° |
| C12 | C13 | O14 | H13A | 120.0° | 120.0° |
| C13 | C12 | C11 | H11 | 68.3° | 60.0° |
| C13 | C12 | C11 | H11A | 171.7° | 60.0° |
| C13 | C12 | H12 | H12A | 116.9° | 120.0° |
| C12 | C13 | H13 | H13A | 119.4° | 120.0° |
| C12 | C13 | O14 | HO14 | 180.0° | 180.0° |
| O14 | C13 | C12 | H12 | 20.8° | 60.0° |
| O14 | C13 | C12 | H12A | 140.8° | 60.0° |
| O14 | C13 | H13 | H13A | 119.4° | 120.0° |
| H2 | C2 | C4 | H4 | 0.2° | 0.0° |
| H11 | C11 | C12 | H12 | 51.7° | 180.0° |
| H11 | C11 | C12 | H12A | 171.7° | 60.0° |
| H11A | C11 | C12 | H12 | 68.3° | 60.0° |
| H11A | C11 | C12 | H12A | 51.7° | 180.0° |
| H12 | C12 | C13 | H13 | 99.2° | 180.0° |
| H12 | C12 | C13 | H13A | 140.8° | 60.0° |
| H12A | C12 | C13 | H13 | 20.8° | 60.0° |
| H12A | C12 | C13 | H13A | 99.2° | 180.0° |
| H13 | C13 | O14 | HO14 | 60.0° | 60.0° |
| H13A | C13 | O14 | HO14 | 60.0° | 60.0° |
