61C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.33Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | PT1 | sing | 2.09Å | 2.05Å | |
| C14 | C13 | sing | 1.53Å | 1.48Å | |
| C14 | N2 | sing | 1.47Å | 1.47Å | |
| N3 | PT1 | sing | 2.09Å | 2.05Å | |
| C12 | N1 | sing | 1.38Å | 1.34Å | Aromatic |
| C12 | C7 | doub | 1.40Å | 1.35Å | Aromatic |
| C13 | N1 | sing | 1.47Å | 1.49Å | |
| PT1 | N2 | sing | 2.09Å | 2.04Å | |
| C8 | C7 | sing | 1.39Å | 1.33Å | Aromatic |
| N1 | C1 | sing | 1.38Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.33Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 1.01Å | 1.00Å | |
| N4 | H14 | sing | 1.01Å | 1.00Å | |
| N4 | H15 | sing | 1.01Å | 1.00Å | |
| N3 | H16 | sing | 1.01Å | 1.00Å | |
| N3 | H17 | sing | 1.01Å | 1.00Å | |
| PT1 | CL1 | sing | 2.36Å | 35.62Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.2° | 120.6° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C11 | C10 | H7 | 119.9° | 119.7° |
| C10 | C11 | H8 | 120.4° | 120.0° |
| C10 | C9 | C8 | 118.2° | 120.2° |
| C10 | C9 | H6 | 120.9° | 119.8° |
| C9 | C10 | H7 | 119.9° | 119.8° |
| C11 | C12 | N1 | 130.9° | 132.3° |
| C11 | C12 | C7 | 120.9° | 119.3° |
| C12 | C11 | H8 | 120.4° | 120.0° |
| C9 | C8 | C7 | 119.5° | 119.8° |
| C9 | C8 | H5 | 120.3° | 120.1° |
| C8 | C9 | H6 | 120.9° | 119.9° |
| N4 | PT1 | N3 | 90.3° | 109.5° |
| N4 | PT1 | N2 | 179.3° | 109.5° |
| PT1 | N4 | H14 | 109.5° | 111.0° |
| PT1 | N4 | H15 | 109.5° | 111.0° |
| N4 | PT1 | CL1 | 116.9° | 109.5° |
| C13 | C14 | N2 | 107.3° | 109.5° |
| C14 | C13 | N1 | 111.3° | 109.4° |
| C14 | C13 | H9 | 109.0° | 109.5° |
| C14 | C13 | H10 | 109.0° | 109.4° |
| C13 | C14 | H11 | 110.0° | 109.4° |
| C13 | C14 | H12 | 110.0° | 109.5° |
| C14 | N2 | PT1 | 103.4° | 111.0° |
| N2 | C14 | H11 | 110.0° | 109.5° |
| N2 | C14 | H12 | 110.0° | 109.5° |
| C14 | N2 | H13 | 111.0° | 111.0° |
| N3 | PT1 | N2 | 89.3° | 109.5° |
| PT1 | N3 | H16 | 109.5° | 111.0° |
| PT1 | N3 | H17 | 109.5° | 111.0° |
| N3 | PT1 | CL1 | 120.9° | 109.5° |
| N1 | C12 | C7 | 108.3° | 108.4° |
| C12 | N1 | C13 | 121.3° | 124.9° |
| C12 | N1 | C1 | 108.0° | 110.3° |
| C12 | C7 | C8 | 122.0° | 120.1° |
| C12 | C7 | C6 | 108.3° | 106.4° |
| C13 | N1 | C1 | 130.6° | 124.8° |
| N1 | C13 | H9 | 109.0° | 109.5° |
| N1 | C13 | H10 | 109.0° | 109.4° |
| PT1 | N2 | H13 | 110.9° | 111.0° |
| N2 | PT1 | CL1 | 63.0° | 109.5° |
| C8 | C7 | C6 | 129.7° | 133.5° |
| C7 | C8 | H5 | 120.2° | 120.1° |
| N1 | C1 | C6 | 107.2° | 108.4° |
| N1 | C1 | C2 | 132.2° | 132.3° |
| C7 | C6 | C1 | 108.2° | 106.5° |
| C7 | C6 | C5 | 129.7° | 133.4° |
| C6 | C1 | C2 | 120.6° | 119.3° |
| C1 | C6 | C5 | 122.0° | 120.1° |
| C1 | C2 | C3 | 119.3° | 120.1° |
| C1 | C2 | H1 | 120.4° | 120.0° |
| C6 | C5 | C4 | 120.0° | 119.8° |
| C6 | C5 | H4 | 120.0° | 120.1° |
| C2 | C3 | C4 | 119.8° | 120.6° |
| C3 | C2 | H1 | 120.4° | 120.0° |
| C2 | C3 | H2 | 120.1° | 119.7° |
| C5 | C4 | C3 | 118.3° | 120.3° |
| C5 | C4 | H3 | 120.9° | 119.9° |
| C4 | C5 | H4 | 120.0° | 120.1° |
| C4 | C3 | H2 | 120.1° | 119.7° |
| C3 | C4 | H3 | 120.8° | 119.9° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.4° | 109.5° |
| H14 | N4 | H15 | 109.5° | 111.0° |
| H16 | N3 | H17 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.0° | 0.1° |
| C10 | C11 | C12 | N1 | 179.1° | 179.7° |
| C10 | C11 | C12 | C7 | 0.4° | 0.1° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C10 | C9 | C8 | H5 | 179.6° | 179.9° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C11 | C12 | N1 | C7 | 178.8° | 179.6° |
| C11 | C12 | N1 | C13 | 0.1° | 0.0° |
| C11 | C12 | C7 | C8 | 0.8° | 0.0° |
| C11 | C12 | N1 | C1 | 179.1° | 179.9° |
| C11 | C12 | C7 | C6 | 179.3° | 179.9° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.9° | 0.0° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 179.3° | 180.0° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| N4 | PT1 | N2 | C14 | 30.9° | 60.0° |
| N4 | PT1 | N3 | N2 | 179.5° | 120.0° |
| N4 | PT1 | N3 | CL1 | 122.0° | 120.0° |
| N4 | PT1 | N2 | CL1 | 78.3° | 120.0° |
| N4 | PT1 | N2 | H13 | 88.1° | 64.0° |
| PT1 | N4 | H14 | H15 | 120.0° | 124.0° |
| N4 | PT1 | N3 | H16 | 180.0° | 176.0° |
| N4 | PT1 | N3 | H17 | 60.0° | 60.0° |
| C13 | C14 | N2 | H11 | 119.7° | 120.0° |
| C13 | C14 | N2 | H12 | 119.7° | 120.0° |
| C14 | C13 | N1 | C12 | 64.6° | 90.0° |
| C14 | C13 | N1 | H9 | 120.3° | 120.0° |
| C14 | C13 | N1 | H10 | 120.3° | 119.9° |
| C13 | C14 | N2 | PT1 | 165.1° | 180.0° |
| C14 | C13 | N1 | C1 | 116.4° | 90.1° |
| C14 | C13 | H9 | H10 | 119.1° | 120.0° |
| C13 | C14 | H11 | H12 | 121.0° | 120.0° |
| C13 | C14 | N2 | H13 | 75.9° | 56.1° |
| C14 | N2 | PT1 | N3 | 78.3° | 180.0° |
| N2 | C14 | C13 | N1 | 56.9° | 180.0° |
| C14 | N2 | PT1 | H13 | 119.0° | 124.0° |
| N2 | C14 | C13 | H9 | 63.4° | 60.0° |
| N2 | C14 | C13 | H10 | 177.2° | 60.0° |
| N2 | C14 | H11 | H12 | 121.0° | 120.0° |
| C14 | N2 | PT1 | CL1 | 47.4° | 60.0° |
| N3 | PT1 | N2 | CL1 | 125.7° | 120.0° |
| N3 | PT1 | N2 | H13 | 40.8° | 56.0° |
| N3 | PT1 | N4 | H14 | 180.0° | 176.0° |
| N3 | PT1 | N4 | H15 | 60.0° | 60.0° |
| PT1 | N3 | H16 | H17 | 120.0° | 124.0° |
| C12 | N1 | C13 | C1 | 179.0° | 179.9° |
| N1 | C12 | C7 | C8 | 179.8° | 179.7° |
| N1 | C12 | C7 | C6 | 0.3° | 0.3° |
| C12 | N1 | C1 | C6 | 0.1° | 0.4° |
| C12 | N1 | C1 | C2 | 179.4° | 179.9° |
| N1 | C12 | C11 | H8 | 1.0° | 0.4° |
| C12 | N1 | C13 | H9 | 175.2° | 149.9° |
| C12 | N1 | C13 | H10 | 55.7° | 29.9° |
| C7 | C12 | N1 | C13 | 178.9° | 179.7° |
| C12 | C7 | C8 | C6 | 179.9° | 180.0° |
| C7 | C12 | N1 | C1 | 0.3° | 0.4° |
| C12 | C7 | C6 | C1 | 0.2° | 0.0° |
| C12 | C7 | C6 | C5 | 179.4° | 180.0° |
| C12 | C7 | C8 | H5 | 179.2° | 179.9° |
| C7 | C12 | C11 | H8 | 179.7° | 180.0° |
| C13 | N1 | C1 | C6 | 179.0° | 179.7° |
| C13 | N1 | C1 | C2 | 1.5° | 0.0° |
| N1 | C13 | H9 | H10 | 119.2° | 120.0° |
| N1 | C13 | C14 | H11 | 62.8° | 60.0° |
| N1 | C13 | C14 | H12 | 176.6° | 60.0° |
| PT1 | N2 | C14 | H11 | 45.5° | 60.0° |
| PT1 | N2 | C14 | H12 | 75.2° | 60.0° |
| N2 | PT1 | N4 | H14 | 132.7° | 64.0° |
| N2 | PT1 | N4 | H15 | 12.7° | 60.0° |
| N2 | PT1 | N3 | H16 | 0.5° | 56.0° |
| N2 | PT1 | N3 | H17 | 120.5° | 180.0° |
| C8 | C7 | C6 | C1 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.5° | 0.1° |
| C7 | C8 | C9 | H6 | 179.6° | 180.0° |
| N1 | C1 | C6 | C7 | 0.1° | 0.2° |
| N1 | C1 | C6 | C2 | 179.6° | 179.7° |
| N1 | C1 | C6 | C5 | 179.6° | 179.8° |
| N1 | C1 | C2 | C3 | 179.4° | 179.7° |
| N1 | C1 | C2 | H1 | 0.6° | 0.4° |
| C1 | N1 | C13 | H9 | 3.8° | 30.0° |
| C1 | N1 | C13 | H10 | 123.3° | 150.0° |
| C7 | C6 | C1 | C5 | 179.7° | 180.0° |
| C7 | C6 | C1 | C2 | 179.7° | 179.9° |
| C7 | C6 | C5 | C4 | 179.9° | 179.9° |
| C7 | C6 | C5 | H4 | 0.1° | 0.1° |
| C6 | C7 | C8 | H5 | 0.7° | 0.1° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C6 | C1 | C2 | H1 | 179.9° | 180.0° |
| C1 | C6 | C5 | H4 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C1 | C2 | C3 | H2 | 179.5° | 179.9° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.6° | 0.1° |
| C6 | C5 | C4 | H3 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 179.3° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | H2 | 179.3° | 179.9° |
| C4 | C3 | C2 | H1 | 179.6° | 180.0° |
| C3 | C4 | C5 | H4 | 179.4° | 179.9° |
| H1 | C2 | C3 | H2 | 0.5° | 0.0° |
| H2 | C3 | C4 | H3 | 0.7° | 0.0° |
| H3 | C4 | C5 | H4 | 0.6° | 0.0° |
| H5 | C8 | C9 | H6 | 0.4° | 0.1° |
| H6 | C9 | C10 | H7 | 0.0° | 0.1° |
| H7 | C10 | C11 | H8 | 0.0° | 0.1° |
| H9 | C13 | C14 | H11 | 177.0° | 180.0° |
| H9 | C13 | C14 | H12 | 56.3° | 60.0° |
| H10 | C13 | C14 | H11 | 57.5° | 60.0° |
| H10 | C13 | C14 | H12 | 63.1° | 179.9° |
| H11 | C14 | N2 | H13 | 164.5° | 176.0° |
| H12 | C14 | N2 | H13 | 43.8° | 64.0° |
| H13 | N2 | PT1 | CL1 | 166.4° | 176.0° |
| H14 | N4 | PT1 | CL1 | 54.7° | 56.0° |
| H15 | N4 | PT1 | CL1 | 65.3° | 180.0° |
| H16 | N3 | PT1 | CL1 | 58.0° | 64.0° |
| H17 | N3 | PT1 | CL1 | 178.0° | 60.0° |
