ORR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C | N | sing | 1.40Å | 1.38Å | |
| C | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N2 | sing | 1.40Å | 1.41Å | |
| C7 | C6 | sing | 1.50Å | 1.51Å | |
| O | C8 | doub | 1.21Å | 1.22Å | |
| CL | C14 | sing | 1.74Å | 1.74Å | |
| N2 | C8 | sing | 1.35Å | 1.36Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 117.4° | 121.9° |
| N1 | C1 | C | 123.5° | 120.8° |
| N1 | C1 | H16 | 118.3° | 119.6° |
| N1 | C2 | C3 | 123.9° | 120.6° |
| N1 | C2 | H15 | 118.1° | 119.6° |
| C1 | C | N | 121.1° | 120.5° |
| C1 | C | C7 | 117.7° | 119.0° |
| C | C1 | H16 | 118.3° | 119.6° |
| C2 | C3 | C7 | 119.5° | 119.3° |
| C2 | C3 | N2 | 122.8° | 119.9° |
| C3 | C2 | H15 | 118.1° | 119.7° |
| N | C | C7 | 121.1° | 120.5° |
| C | N | H13 | 109.5° | 120.0° |
| C | N | H14 | 109.5° | 120.0° |
| C | C7 | C3 | 118.0° | 118.4° |
| C | C7 | C6 | 120.3° | 119.8° |
| C7 | C3 | N2 | 117.7° | 120.7° |
| C3 | C7 | C6 | 121.7° | 121.8° |
| C3 | N2 | C8 | 124.3° | 120.6° |
| C3 | N2 | C4 | 111.8° | 118.8° |
| C7 | C6 | C5 | 114.1° | 110.4° |
| C7 | C6 | H5 | 108.3° | 109.3° |
| C7 | C6 | H6 | 108.3° | 109.2° |
| O | C8 | N2 | 121.1° | 120.0° |
| O | C8 | C9 | 121.3° | 120.0° |
| CL | C14 | C15 | 118.8° | 120.0° |
| CL | C14 | C13 | 119.3° | 120.0° |
| C8 | N2 | C4 | 123.5° | 120.6° |
| N2 | C8 | C9 | 117.5° | 120.0° |
| N2 | C4 | C5 | 109.0° | 107.9° |
| N2 | C4 | H1 | 109.6° | 109.7° |
| N2 | C4 | H2 | 109.6° | 109.9° |
| C8 | C9 | C10 | 111.8° | 109.5° |
| C8 | C9 | H11 | 108.9° | 109.4° |
| C8 | C9 | H12 | 108.9° | 109.5° |
| C6 | C5 | C4 | 113.5° | 108.9° |
| C6 | C5 | H3 | 108.4° | 109.6° |
| C6 | C5 | H4 | 108.4° | 109.7° |
| C5 | C6 | H5 | 108.3° | 109.3° |
| C5 | C6 | H6 | 108.3° | 109.3° |
| C14 | C15 | C10 | 119.7° | 120.0° |
| C15 | C14 | C13 | 121.7° | 120.0° |
| C14 | C15 | H8 | 120.2° | 120.0° |
| C15 | C10 | C9 | 120.0° | 120.0° |
| C15 | C10 | C11 | 119.0° | 120.0° |
| C10 | C15 | H8 | 120.2° | 120.0° |
| C14 | C13 | C12 | 118.6° | 120.0° |
| C14 | C13 | H7 | 120.7° | 120.0° |
| C5 | C4 | H1 | 109.6° | 109.8° |
| C5 | C4 | H2 | 109.6° | 109.8° |
| C4 | C5 | H3 | 108.4° | 109.5° |
| C4 | C5 | H4 | 108.4° | 109.5° |
| C9 | C10 | C11 | 120.9° | 120.0° |
| C10 | C9 | H11 | 108.9° | 109.4° |
| C10 | C9 | H12 | 108.9° | 109.5° |
| C10 | C11 | C12 | 120.8° | 120.1° |
| C10 | C11 | H10 | 119.6° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.0° |
| C12 | C13 | H7 | 120.7° | 120.0° |
| C13 | C12 | H9 | 119.9° | 120.0° |
| C11 | C12 | H9 | 119.9° | 120.0° |
| C12 | C11 | H10 | 119.6° | 120.0° |
| H1 | C4 | H2 | 109.4° | 109.8° |
| H3 | C5 | H4 | 109.5° | 109.6° |
| H5 | C6 | H6 | 109.5° | 109.3° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H13 | N | H14 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C | H16 | 180.0° | 179.9° |
| C1 | N1 | C2 | C3 | 0.2° | 0.1° |
| N1 | C1 | C | N | 178.6° | 179.9° |
| N1 | C1 | C | C7 | 0.3° | 0.1° |
| C1 | N1 | C2 | H15 | 179.8° | 180.0° |
| C2 | N1 | C1 | C | 0.1° | 0.1° |
| N1 | C2 | C3 | H15 | 180.0° | 179.9° |
| N1 | C2 | C3 | C7 | 0.5° | 0.2° |
| N1 | C2 | C3 | N2 | 178.9° | 179.8° |
| C2 | N1 | C1 | H16 | 179.9° | 180.0° |
| C1 | C | N | C7 | 178.9° | 180.0° |
| C1 | C | C7 | C3 | 0.6° | 0.1° |
| C1 | C | C7 | C6 | 179.3° | 179.9° |
| C1 | C | N | H13 | 180.0° | 180.0° |
| C1 | C | N | H14 | 60.0° | 0.0° |
| C2 | C3 | C7 | C | 0.7° | 0.2° |
| C2 | C3 | C7 | N2 | 179.4° | 180.0° |
| C2 | C3 | C7 | C6 | 179.4° | 179.8° |
| C2 | C3 | N2 | C8 | 50.3° | 13.5° |
| C2 | C3 | N2 | C4 | 137.2° | 166.5° |
| N | C | C7 | C3 | 178.3° | 179.9° |
| N | C | C7 | C6 | 0.4° | 0.1° |
| C | N | H13 | H14 | 120.0° | 179.9° |
| N | C | C1 | H16 | 1.4° | 0.0° |
| C | C7 | C3 | C6 | 178.6° | 180.0° |
| C | C7 | C3 | N2 | 178.7° | 179.8° |
| C | C7 | C6 | C5 | 162.4° | 159.8° |
| C | C7 | C6 | H5 | 77.0° | 39.5° |
| C | C7 | C6 | H6 | 41.6° | 80.1° |
| C7 | C | N | H13 | 1.1° | 0.1° |
| C7 | C | N | H14 | 121.1° | 180.0° |
| C7 | C | C1 | H16 | 179.7° | 180.0° |
| C7 | C3 | N2 | C8 | 130.2° | 166.5° |
| C7 | C3 | N2 | C4 | 42.2° | 13.4° |
| C3 | C7 | C6 | C5 | 16.3° | 20.2° |
| C3 | C7 | C6 | H5 | 104.4° | 140.5° |
| C3 | C7 | C6 | H6 | 137.0° | 99.9° |
| C7 | C3 | C2 | H15 | 179.5° | 179.9° |
| N2 | C3 | C7 | C6 | 0.1° | 0.2° |
| C3 | N2 | C8 | O | 10.4° | 3.9° |
| C3 | N2 | C8 | C4 | 171.6° | 180.0° |
| C3 | N2 | C8 | C9 | 173.2° | 176.0° |
| C3 | N2 | C4 | C5 | 66.2° | 44.7° |
| C3 | N2 | C4 | H1 | 53.7° | 74.9° |
| C3 | N2 | C4 | H2 | 173.9° | 164.3° |
| N2 | C3 | C2 | H15 | 1.1° | 0.1° |
| C7 | C6 | C5 | H5 | 120.7° | 120.3° |
| C7 | C6 | C5 | H6 | 120.7° | 120.1° |
| C7 | C6 | C5 | C4 | 9.0° | 51.0° |
| C7 | C6 | C5 | H3 | 111.6° | 68.8° |
| C7 | C6 | C5 | H4 | 129.6° | 170.9° |
| C7 | C6 | H5 | H6 | 117.9° | 119.5° |
| O | C8 | N2 | C9 | 176.4° | 179.9° |
| O | C8 | N2 | C4 | 161.2° | 176.1° |
| O | C8 | C9 | C10 | 8.9° | 4.9° |
| O | C8 | C9 | H11 | 111.4° | 115.0° |
| O | C8 | C9 | H12 | 129.3° | 124.9° |
| CL | C14 | C15 | C13 | 175.0° | 179.9° |
| CL | C14 | C15 | C10 | 173.9° | 179.9° |
| CL | C14 | C13 | C12 | 172.5° | 179.9° |
| CL | C14 | C13 | H7 | 7.5° | 0.1° |
| CL | C14 | C15 | H8 | 6.1° | 0.1° |
| C8 | N2 | C4 | C5 | 106.3° | 135.3° |
| N2 | C8 | C9 | C10 | 174.7° | 175.0° |
| C8 | N2 | C4 | H1 | 133.7° | 105.2° |
| C8 | N2 | C4 | H2 | 13.6° | 15.6° |
| N2 | C8 | C9 | H11 | 65.0° | 65.1° |
| N2 | C8 | C9 | H12 | 54.3° | 55.0° |
| C4 | N2 | C8 | C9 | 15.2° | 4.0° |
| N2 | C4 | C5 | C6 | 47.9° | 63.1° |
| N2 | C4 | C5 | H1 | 119.9° | 119.5° |
| N2 | C4 | C5 | H2 | 120.0° | 119.7° |
| N2 | C4 | H1 | H2 | 120.2° | 120.8° |
| N2 | C4 | C5 | H3 | 72.7° | 56.7° |
| N2 | C4 | C5 | H4 | 168.5° | 176.9° |
| C8 | C9 | C10 | C15 | 70.1° | 89.8° |
| C8 | C9 | C10 | H11 | 120.4° | 119.9° |
| C8 | C9 | C10 | H12 | 120.4° | 120.0° |
| C8 | C9 | C10 | C11 | 106.2° | 90.0° |
| C8 | C9 | H11 | H12 | 118.9° | 120.0° |
| C6 | C5 | C4 | H3 | 120.6° | 119.8° |
| C6 | C5 | C4 | H4 | 120.6° | 119.9° |
| C6 | C5 | C4 | H1 | 72.0° | 56.4° |
| C6 | C5 | C4 | H2 | 167.8° | 177.2° |
| C6 | C5 | H3 | H4 | 118.2° | 120.4° |
| C5 | C6 | H5 | H6 | 117.9° | 119.6° |
| C14 | C15 | C10 | H8 | 180.0° | 180.0° |
| C14 | C15 | C10 | C9 | 175.3° | 179.8° |
| C14 | C15 | C10 | C11 | 1.1° | 0.0° |
| C15 | C14 | C13 | C12 | 2.4° | 0.1° |
| C15 | C14 | C13 | H7 | 177.6° | 180.0° |
| C10 | C15 | C14 | C13 | 1.1° | 0.0° |
| C15 | C10 | C9 | C11 | 176.3° | 179.8° |
| C15 | C10 | C11 | C12 | 1.9° | 0.1° |
| C15 | C10 | C11 | H10 | 178.1° | 180.0° |
| C15 | C10 | C9 | H11 | 169.5° | 150.3° |
| C15 | C10 | C9 | H12 | 50.2° | 30.2° |
| C14 | C13 | C12 | H7 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 1.6° | 0.1° |
| C13 | C14 | C15 | H8 | 179.0° | 180.0° |
| C14 | C13 | C12 | H9 | 178.4° | 180.0° |
| C5 | C4 | H1 | H2 | 120.2° | 120.8° |
| C4 | C5 | H3 | H4 | 118.1° | 120.2° |
| C4 | C5 | C6 | H5 | 129.7° | 171.3° |
| C4 | C5 | C6 | H6 | 111.7° | 69.1° |
| C9 | C10 | C11 | C12 | 174.4° | 179.7° |
| C9 | C10 | C15 | H8 | 4.8° | 0.3° |
| C9 | C10 | C11 | H10 | 5.6° | 0.3° |
| C10 | C9 | H11 | H12 | 118.9° | 120.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C11 | C10 | C15 | H8 | 178.9° | 180.0° |
| C10 | C11 | C12 | H9 | 179.5° | 180.0° |
| C11 | C10 | C9 | H11 | 14.2° | 29.9° |
| C11 | C10 | C9 | H12 | 133.5° | 150.0° |
| C13 | C12 | C11 | H9 | 180.0° | 179.9° |
| C13 | C12 | C11 | H10 | 179.5° | 179.9° |
| C11 | C12 | C13 | H7 | 178.4° | 179.9° |
| H1 | C4 | C5 | H3 | 167.4° | 176.2° |
| H1 | C4 | C5 | H4 | 48.6° | 63.6° |
| H2 | C4 | C5 | H3 | 47.3° | 63.0° |
| H2 | C4 | C5 | H4 | 71.6° | 57.2° |
| H3 | C5 | C6 | H5 | 9.1° | 51.5° |
| H3 | C5 | C6 | H6 | 127.7° | 171.1° |
| H4 | C5 | C6 | H5 | 109.7° | 68.8° |
| H4 | C5 | C6 | H6 | 8.9° | 50.8° |
| H7 | C13 | C12 | H9 | 1.6° | 0.1° |
| H9 | C12 | C11 | H10 | 0.6° | 0.1° |
