J84
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL07 | C06 | sing | 1.74Å | 1.79Å | |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | CL08 | sing | 1.74Å | 1.79Å | |
| C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | N09 | sing | 1.40Å | 1.33Å | |
| N19 | C10 | sing | 1.39Å | 1.45Å | |
| N09 | C10 | sing | 1.36Å | 1.33Å | Aromatic |
| N09 | N13 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| N13 | C12 | doub | 1.31Å | 1.32Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.39Å | |
| C11 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
| N18 | C14 | doub | 1.32Å | 1.31Å | Aromatic |
| N18 | N17 | sing | 1.28Å | 1.36Å | Aromatic |
| C14 | N15 | sing | 1.36Å | 1.32Å | Aromatic |
| N17 | N16 | doub | 1.29Å | 1.36Å | Aromatic |
| N15 | N16 | sing | 1.41Å | 1.37Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| N15 | H5 | sing | 0.97Å | 1.00Å | |
| N19 | H6 | sing | 0.97Å | 1.00Å | |
| N19 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL07 | C06 | C05 | 119.8° | 120.0° |
| CL07 | C06 | C01 | 120.4° | 119.9° |
| C05 | C06 | C01 | 119.8° | 120.1° |
| C06 | C05 | C04 | 120.6° | 120.1° |
| C06 | C05 | H4 | 119.7° | 119.9° |
| C06 | C01 | C02 | 119.9° | 120.1° |
| C06 | C01 | H2 | 120.1° | 119.9° |
| C05 | C04 | CL08 | 117.2° | 120.1° |
| C05 | C04 | C03 | 119.6° | 119.9° |
| C04 | C05 | H4 | 119.7° | 120.0° |
| C01 | C02 | C03 | 120.7° | 120.0° |
| C02 | C01 | H2 | 120.0° | 120.0° |
| C01 | C02 | H3 | 119.7° | 120.1° |
| CL08 | C04 | C03 | 123.2° | 120.0° |
| C04 | C03 | C02 | 119.4° | 119.9° |
| C04 | C03 | N09 | 122.7° | 120.1° |
| C02 | C03 | N09 | 117.9° | 120.1° |
| C03 | C02 | H3 | 119.7° | 119.9° |
| C03 | N09 | C10 | 128.8° | 125.8° |
| C03 | N09 | N13 | 122.0° | 125.9° |
| N19 | C10 | N09 | 126.1° | 126.5° |
| N19 | C10 | C11 | 127.1° | 126.5° |
| C10 | N19 | H6 | 109.5° | 120.0° |
| C10 | N19 | H7 | 109.5° | 120.0° |
| C10 | N09 | N13 | 109.2° | 108.3° |
| N09 | C10 | C11 | 106.8° | 107.0° |
| N09 | N13 | C12 | 109.0° | 109.1° |
| C10 | C11 | C14 | 129.3° | 126.4° |
| C10 | C11 | C12 | 107.0° | 107.2° |
| N13 | C12 | C11 | 107.9° | 108.4° |
| N13 | C12 | H1 | 126.1° | 125.8° |
| C14 | C11 | C12 | 123.7° | 126.4° |
| C11 | C14 | N18 | 125.9° | 126.6° |
| C11 | C14 | N15 | 125.2° | 126.6° |
| C11 | C12 | H1 | 126.0° | 125.8° |
| C14 | N18 | N17 | 108.3° | 110.5° |
| N18 | C14 | N15 | 108.9° | 106.9° |
| N18 | N17 | N16 | 108.3° | 110.6° |
| C14 | N15 | N16 | 109.3° | 105.1° |
| C14 | N15 | H5 | 125.3° | 127.4° |
| N17 | N16 | N15 | 105.2° | 106.9° |
| N16 | N15 | H5 | 125.4° | 127.5° |
| H6 | N19 | H7 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL07 | C06 | C05 | C01 | 180.0° | 179.5° |
| CL07 | C06 | C05 | C04 | 180.0° | 180.0° |
| CL07 | C06 | C01 | C02 | 180.0° | 180.0° |
| CL07 | C06 | C01 | H2 | 0.0° | 0.3° |
| CL07 | C06 | C05 | H4 | 0.0° | 0.2° |
| C06 | C05 | C04 | H4 | 180.0° | 179.8° |
| C05 | C06 | C01 | C02 | 0.0° | 0.5° |
| C06 | C05 | C04 | CL08 | 179.7° | 179.8° |
| C06 | C05 | C04 | C03 | 0.5° | 0.2° |
| C05 | C06 | C01 | H2 | 180.0° | 179.8° |
| C01 | C06 | C05 | C04 | 0.0° | 0.5° |
| C06 | C01 | C02 | H2 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.6° | 0.3° |
| C06 | C01 | C02 | H3 | 179.4° | 179.8° |
| C01 | C06 | C05 | H4 | 180.0° | 179.7° |
| C05 | C04 | CL08 | C03 | 179.8° | 180.0° |
| C05 | C04 | C03 | C02 | 1.1° | 0.0° |
| C05 | C04 | C03 | N09 | 178.5° | 180.0° |
| C01 | C02 | C03 | C04 | 1.1° | 0.0° |
| C01 | C02 | C03 | H3 | 180.0° | 179.9° |
| C01 | C02 | C03 | N09 | 178.7° | 179.9° |
| CL08 | C04 | C03 | C02 | 179.2° | 180.0° |
| CL08 | C04 | C03 | N09 | 1.7° | 0.0° |
| CL08 | C04 | C05 | H4 | 0.3° | 0.0° |
| C04 | C03 | C02 | N09 | 177.6° | 179.9° |
| C04 | C03 | N09 | C10 | 60.0° | 132.0° |
| C04 | C03 | N09 | N13 | 120.1° | 48.2° |
| C04 | C03 | C02 | H3 | 178.9° | 179.9° |
| C03 | C04 | C05 | H4 | 179.5° | 180.0° |
| C02 | C03 | N09 | C10 | 122.5° | 48.1° |
| C02 | C03 | N09 | N13 | 57.4° | 131.7° |
| C03 | C02 | C01 | H2 | 179.4° | 180.0° |
| C03 | N09 | C10 | N19 | 0.1° | 0.0° |
| C03 | N09 | C10 | N13 | 179.9° | 179.8° |
| C03 | N09 | C10 | C11 | 179.8° | 180.0° |
| C03 | N09 | N13 | C12 | 179.8° | 179.8° |
| N09 | C03 | C02 | H3 | 1.3° | 0.0° |
| N19 | C10 | N09 | C11 | 179.8° | 180.0° |
| N19 | C10 | N09 | N13 | 180.0° | 179.8° |
| N19 | C10 | C11 | C14 | 2.1° | 0.1° |
| N19 | C10 | C11 | C12 | 179.7° | 180.0° |
| C10 | N19 | H6 | H7 | 120.0° | 179.9° |
| C10 | N09 | N13 | C12 | 0.3° | 0.4° |
| N09 | C10 | C11 | C14 | 178.1° | 179.9° |
| N09 | C10 | C11 | C12 | 0.5° | 0.0° |
| N09 | C10 | N19 | H6 | 180.0° | 174.0° |
| N09 | C10 | N19 | H7 | 60.0° | 6.2° |
| N13 | N09 | C10 | C11 | 0.1° | 0.2° |
| N09 | N13 | C12 | C11 | 0.7° | 0.4° |
| N09 | N13 | C12 | H1 | 179.3° | 179.9° |
| C10 | C11 | C12 | N13 | 0.7° | 0.3° |
| C10 | C11 | C14 | C12 | 177.2° | 179.9° |
| C10 | C11 | C14 | N18 | 1.0° | 0.4° |
| C10 | C11 | C14 | N15 | 176.4° | 180.0° |
| C10 | C11 | C12 | H1 | 179.3° | 180.0° |
| C11 | C10 | N19 | H6 | 0.2° | 6.0° |
| C11 | C10 | N19 | H7 | 120.2° | 173.9° |
| N13 | C12 | C11 | C14 | 178.5° | 179.8° |
| N13 | C12 | C11 | H1 | 180.0° | 179.7° |
| C11 | C14 | N18 | N15 | 177.8° | 179.7° |
| C11 | C14 | N18 | N17 | 178.3° | 179.9° |
| C11 | C14 | N15 | N16 | 178.2° | 179.9° |
| C14 | C11 | C12 | H1 | 1.5° | 0.1° |
| C11 | C14 | N15 | H5 | 1.8° | 0.2° |
| C12 | C11 | C14 | N18 | 178.2° | 179.7° |
| C12 | C11 | C14 | N15 | 0.8° | 0.1° |
| C14 | N18 | N17 | N16 | 0.5° | 0.4° |
| N18 | C14 | N15 | N16 | 0.4° | 0.3° |
| N18 | C14 | N15 | H5 | 179.6° | 179.8° |
| N17 | N18 | C14 | N15 | 0.6° | 0.4° |
| N18 | N17 | N16 | N15 | 0.3° | 0.2° |
| C14 | N15 | N16 | N17 | 0.1° | 0.0° |
| C14 | N15 | N16 | H5 | 180.0° | 179.9° |
| N17 | N16 | N15 | H5 | 179.9° | 179.9° |
| H2 | C01 | C02 | H3 | 0.6° | 0.1° |
