O1R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C17 | doub | 1.32Å | 1.33Å | Aromatic |
| N16 | C15 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N14 | doub | 1.32Å | 1.32Å | Aromatic |
| C02 | N09 | doub | 1.32Å | 1.29Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.37Å | Aromatic |
| N09 | C08 | sing | 1.32Å | 1.33Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | doub | 1.41Å | 1.40Å | Aromatic |
| C18 | N10 | sing | 1.38Å | 1.41Å | Aromatic |
| N14 | C13 | sing | 1.33Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| C08 | N10 | sing | 1.39Å | 1.38Å | |
| C08 | C05 | doub | 1.40Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.37Å | 1.42Å | Aromatic |
| C05 | C06 | sing | 1.43Å | 1.42Å | |
| C06 | N07 | trip | 1.14Å | 1.14Å | |
| C12 | C11 | doub | 1.34Å | 1.33Å | Aromatic |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C02 | CL1 | sing | 1.74Å | 1.83Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N16 | C15 | 119.8° | 121.5° |
| N16 | C17 | C18 | 119.2° | 118.8° |
| N16 | C17 | H7 | 120.4° | 120.6° |
| N16 | C15 | N14 | 124.7° | 122.3° |
| N16 | C15 | H6 | 117.7° | 118.9° |
| C17 | C18 | C13 | 117.2° | 118.2° |
| C17 | C18 | N10 | 135.4° | 134.7° |
| C18 | C17 | H7 | 120.4° | 120.6° |
| C15 | N14 | C13 | 116.6° | 120.3° |
| N14 | C15 | H6 | 117.7° | 118.8° |
| N09 | C02 | C03 | 124.1° | 121.2° |
| C02 | N09 | C08 | 122.3° | 121.8° |
| N09 | C02 | CL1 | 116.8° | 119.4° |
| C02 | C03 | C04 | 115.6° | 119.5° |
| C02 | C03 | H2 | 122.2° | 120.2° |
| C03 | C02 | CL1 | 119.1° | 119.4° |
| N09 | C08 | N10 | 114.4° | 119.8° |
| N09 | C08 | C05 | 118.8° | 120.4° |
| C03 | C04 | C05 | 121.4° | 118.3° |
| C04 | C03 | H2 | 122.2° | 120.3° |
| C03 | C04 | H3 | 119.3° | 120.9° |
| C13 | C18 | N10 | 107.4° | 107.2° |
| C18 | C13 | N14 | 122.5° | 119.1° |
| C18 | C13 | C12 | 107.8° | 106.0° |
| C18 | N10 | C08 | 125.4° | 125.1° |
| C18 | N10 | C11 | 106.7° | 109.8° |
| N14 | C13 | C12 | 129.7° | 134.9° |
| C13 | C12 | C11 | 107.3° | 107.1° |
| C13 | C12 | H5 | 126.3° | 126.4° |
| N10 | C08 | C05 | 126.8° | 119.8° |
| C08 | N10 | C11 | 127.9° | 125.2° |
| C08 | C05 | C04 | 117.9° | 118.8° |
| C08 | C05 | C06 | 125.6° | 120.6° |
| C04 | C05 | C06 | 116.5° | 120.6° |
| C05 | C04 | H3 | 119.3° | 120.8° |
| N10 | C11 | C12 | 110.7° | 110.0° |
| N10 | C11 | H4 | 124.6° | 125.0° |
| C05 | C06 | N07 | 179.9° | 179.9° |
| C12 | C11 | H4 | 124.6° | 125.0° |
| C11 | C12 | H5 | 126.4° | 126.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C17 | N16 | C15 | N14 | 0.2° | 0.0° |
| N16 | C17 | C18 | C13 | 0.1° | 0.0° |
| N16 | C17 | C18 | N10 | 179.8° | 179.6° |
| C17 | N16 | C15 | H6 | 179.8° | 179.9° |
| C15 | N16 | C17 | C18 | 0.0° | 0.0° |
| N16 | C15 | N14 | H6 | 180.0° | 179.9° |
| N16 | C15 | N14 | C13 | 0.2° | 0.1° |
| C15 | N16 | C17 | H7 | 180.0° | 180.0° |
| C17 | C18 | C13 | N10 | 179.8° | 179.7° |
| C17 | C18 | C13 | N14 | 0.0° | 0.0° |
| C17 | C18 | C13 | C12 | 179.9° | 180.0° |
| C17 | C18 | N10 | C08 | 0.6° | 0.0° |
| C17 | C18 | N10 | C11 | 180.0° | 179.9° |
| C15 | N14 | C13 | C18 | 0.1° | 0.1° |
| C15 | N14 | C13 | C12 | 180.0° | 180.0° |
| N09 | C02 | C03 | CL1 | 179.8° | 179.7° |
| N09 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | N09 | C08 | N10 | 179.8° | 180.0° |
| C02 | N09 | C08 | C05 | 0.3° | 0.0° |
| N09 | C02 | C03 | H2 | 179.9° | 180.0° |
| C03 | C02 | N09 | C08 | 0.1° | 0.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | H3 | 179.9° | 180.0° |
| N09 | C08 | N10 | C18 | 33.6° | 48.7° |
| N09 | C08 | N10 | C05 | 179.5° | 180.0° |
| N09 | C08 | C05 | C04 | 0.3° | 0.0° |
| N09 | C08 | N10 | C11 | 145.7° | 131.4° |
| N09 | C08 | C05 | C06 | 179.7° | 180.0° |
| C08 | N09 | C02 | CL1 | 179.9° | 179.7° |
| C03 | C04 | C05 | C08 | 0.1° | 0.0° |
| C03 | C04 | C05 | H3 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.9° | 180.0° |
| C04 | C03 | C02 | CL1 | 179.7° | 179.7° |
| C18 | C13 | N14 | C12 | 179.9° | 179.9° |
| C13 | C18 | N10 | C08 | 179.7° | 179.6° |
| C13 | C18 | N10 | C11 | 0.2° | 0.5° |
| C18 | C13 | C12 | C11 | 0.1° | 0.0° |
| C18 | C13 | C12 | H5 | 179.9° | 179.9° |
| C13 | C18 | C17 | H7 | 179.9° | 180.0° |
| N10 | C18 | C13 | N14 | 179.9° | 179.8° |
| N10 | C18 | C13 | C12 | 0.1° | 0.3° |
| C18 | N10 | C08 | C11 | 179.3° | 179.9° |
| C18 | N10 | C08 | C05 | 146.9° | 131.3° |
| C18 | N10 | C11 | C12 | 0.3° | 0.5° |
| C18 | N10 | C11 | H4 | 179.7° | 179.9° |
| N10 | C18 | C17 | H7 | 0.2° | 0.4° |
| N14 | C13 | C12 | C11 | 180.0° | 179.9° |
| N14 | C13 | C12 | H5 | 0.0° | 0.0° |
| C13 | N14 | C15 | H6 | 179.8° | 180.0° |
| C13 | C12 | C11 | N10 | 0.3° | 0.3° |
| C13 | C12 | C11 | H5 | 180.0° | 179.9° |
| C13 | C12 | C11 | H4 | 179.8° | 179.9° |
| N10 | C08 | C05 | C04 | 179.7° | 180.0° |
| N10 | C08 | C05 | C06 | 0.3° | 0.1° |
| C08 | N10 | C11 | C12 | 179.7° | 179.6° |
| C08 | N10 | C11 | H4 | 0.3° | 0.0° |
| C08 | C05 | C04 | C06 | 180.0° | 179.9° |
| C05 | C08 | N10 | C11 | 33.8° | 48.6° |
| C08 | C05 | C06 | N07 | 3.1° | 4.1° |
| C08 | C05 | C04 | H3 | 179.9° | 180.0° |
| C04 | C05 | C06 | N07 | 176.8° | 175.8° |
| C05 | C04 | C03 | H2 | 179.9° | 180.0° |
| N10 | C11 | C12 | H4 | 180.0° | 179.6° |
| N10 | C11 | C12 | H5 | 179.8° | 179.8° |
| C06 | C05 | C04 | H3 | 0.1° | 0.1° |
| H2 | C03 | C04 | H3 | 0.1° | 0.0° |
| H2 | C03 | C02 | CL1 | 0.3° | 0.3° |
| H4 | C11 | C12 | H5 | 0.2° | 0.1° |
