NRW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | sing | 1.41Å | 1.39Å | Aromatic |
| C02 | N17 | doub | 1.30Å | 1.33Å | Aromatic |
| C03 | C04 | doub | 1.37Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.47Å | 1.55Å | |
| C04 | O16 | sing | 1.35Å | 1.36Å | Aromatic |
| C05 | N06 | sing | 1.35Å | 1.45Å | |
| C05 | O15 | doub | 1.22Å | 1.22Å | |
| N06 | C07 | sing | 1.47Å | 1.46Å | |
| N06 | C08 | sing | 1.46Å | 1.44Å | |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C09 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.35Å | Aromatic |
| N13 | C14 | doub | 1.32Å | 1.36Å | Aromatic |
| O16 | N17 | sing | 1.21Å | 1.39Å | Aromatic |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C07 | H07A | sing | 1.09Å | 1.10Å | |
| C07 | H07B | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C08 | H08A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 125.9° | 126.7° |
| C01 | C02 | N17 | 125.3° | 126.7° |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H01A | 109.5° | 109.5° |
| C02 | C01 | H01B | 109.5° | 109.5° |
| C03 | C02 | N17 | 108.8° | 106.6° |
| C02 | C03 | C04 | 107.3° | 103.9° |
| C02 | C03 | H03 | 126.3° | 128.1° |
| C02 | N17 | O16 | 108.4° | 112.0° |
| C03 | C04 | C05 | 127.5° | 127.0° |
| C03 | C04 | O16 | 106.7° | 106.1° |
| C04 | C03 | H03 | 126.4° | 128.1° |
| C05 | C04 | O16 | 125.7° | 127.0° |
| C04 | C05 | N06 | 125.1° | 120.0° |
| C04 | C05 | O15 | 117.9° | 120.0° |
| C04 | O16 | N17 | 108.9° | 111.5° |
| N06 | C05 | O15 | 117.0° | 120.0° |
| C05 | N06 | C07 | 122.3° | 120.0° |
| C05 | N06 | C08 | 117.8° | 120.0° |
| C07 | N06 | C08 | 119.8° | 120.0° |
| N06 | C07 | H07 | 109.5° | 109.4° |
| N06 | C07 | H07A | 109.5° | 109.5° |
| N06 | C07 | H07B | 109.5° | 109.5° |
| N06 | C08 | C09 | 119.4° | 109.5° |
| N06 | C08 | H08 | 106.9° | 109.5° |
| N06 | C08 | H08A | 106.9° | 109.4° |
| C08 | C09 | C10 | 121.1° | 120.4° |
| C08 | C09 | C14 | 119.3° | 120.4° |
| C09 | C08 | H08 | 106.9° | 109.5° |
| C09 | C08 | H08A | 106.9° | 109.4° |
| C10 | C09 | C14 | 119.6° | 119.1° |
| C09 | C10 | C11 | 118.1° | 118.5° |
| C09 | C10 | H10 | 121.0° | 120.8° |
| C09 | C14 | N13 | 122.2° | 120.8° |
| C09 | C14 | H14 | 118.9° | 119.5° |
| C10 | C11 | C12 | 119.6° | 119.2° |
| C11 | C10 | H10 | 121.0° | 120.8° |
| C10 | C11 | H11 | 120.2° | 120.4° |
| C11 | C12 | N13 | 122.1° | 120.8° |
| C12 | C11 | H11 | 120.2° | 120.4° |
| C11 | C12 | H12 | 118.9° | 119.6° |
| C12 | N13 | C14 | 118.4° | 121.7° |
| N13 | C12 | H12 | 118.9° | 119.6° |
| N13 | C14 | H14 | 118.9° | 119.7° |
| H01 | C01 | H01A | 109.4° | 109.5° |
| H01 | C01 | H01B | 109.5° | 109.4° |
| H01A | C01 | H01B | 109.5° | 109.4° |
| H07 | C07 | H07A | 109.5° | 109.4° |
| H07 | C07 | H07B | 109.4° | 109.5° |
| H07A | C07 | H07B | 109.4° | 109.5° |
| H08 | C08 | H08A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N17 | 179.6° | 179.8° |
| C01 | C02 | C03 | C04 | 179.8° | 180.0° |
| C01 | C02 | N17 | O16 | 179.3° | 179.9° |
| C02 | C01 | H01 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H01B | 120.0° | 120.0° |
| C02 | C01 | H01A | H01B | 120.0° | 120.0° |
| C01 | C02 | C03 | H03 | 0.2° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 178.9° | 180.0° |
| C02 | C03 | C04 | O16 | 0.7° | 0.0° |
| C03 | C02 | N17 | O16 | 0.3° | 0.4° |
| C03 | C02 | C01 | H01 | 179.6° | 90.0° |
| C03 | C02 | C01 | H01A | 60.5° | 150.0° |
| C03 | C02 | C01 | H01B | 59.6° | 30.0° |
| N17 | C02 | C03 | C04 | 0.2° | 0.2° |
| C02 | N17 | O16 | C04 | 0.8° | 0.4° |
| N17 | C02 | C01 | H01 | 0.0° | 90.3° |
| N17 | C02 | C01 | H01A | 120.0° | 29.7° |
| N17 | C02 | C01 | H01B | 120.0° | 149.7° |
| N17 | C02 | C03 | H03 | 179.8° | 179.8° |
| C03 | C04 | C05 | O16 | 177.9° | 179.9° |
| C03 | C04 | C05 | N06 | 45.5° | 173.1° |
| C03 | C04 | C05 | O15 | 134.1° | 6.8° |
| C03 | C04 | O16 | N17 | 0.9° | 0.2° |
| C04 | C05 | N06 | O15 | 179.6° | 179.9° |
| C04 | C05 | N06 | C07 | 0.4° | 3.7° |
| C04 | C05 | N06 | C08 | 178.8° | 176.3° |
| C05 | C04 | O16 | N17 | 179.1° | 179.7° |
| C05 | C04 | C03 | H03 | 1.1° | 0.1° |
| O16 | C04 | C05 | N06 | 136.7° | 6.8° |
| O16 | C04 | C05 | O15 | 43.7° | 173.2° |
| O16 | C04 | C03 | H03 | 179.3° | 180.0° |
| C05 | N06 | C07 | C08 | 178.4° | 179.9° |
| C05 | N06 | C08 | C09 | 86.5° | 90.0° |
| C05 | N06 | C07 | H07 | 180.0° | 84.1° |
| C05 | N06 | C07 | H07A | 60.0° | 156.0° |
| C05 | N06 | C07 | H07B | 60.0° | 36.0° |
| C05 | N06 | C08 | H08 | 34.9° | 150.0° |
| C05 | N06 | C08 | H08A | 152.1° | 30.0° |
| O15 | C05 | N06 | C07 | 179.2° | 176.4° |
| O15 | C05 | N06 | C08 | 0.8° | 3.6° |
| C07 | N06 | C08 | C09 | 95.1° | 90.0° |
| N06 | C07 | H07 | H07A | 120.0° | 120.0° |
| N06 | C07 | H07 | H07B | 120.0° | 120.0° |
| N06 | C07 | H07A | H07B | 120.0° | 120.0° |
| C07 | N06 | C08 | H08 | 143.5° | 30.1° |
| C07 | N06 | C08 | H08A | 26.3° | 150.0° |
| N06 | C08 | C09 | H08 | 121.4° | 120.1° |
| N06 | C08 | C09 | H08A | 121.4° | 120.0° |
| N06 | C08 | C09 | C10 | 73.0° | 90.0° |
| N06 | C08 | C09 | C14 | 109.2° | 90.2° |
| C08 | N06 | C07 | H07 | 1.6° | 96.0° |
| C08 | N06 | C07 | H07A | 118.4° | 24.0° |
| C08 | N06 | C07 | H07B | 121.6° | 144.0° |
| N06 | C08 | H08 | H08A | 115.5° | 120.0° |
| C08 | C09 | C10 | C14 | 177.7° | 179.8° |
| C08 | C09 | C10 | C11 | 179.0° | 180.0° |
| C08 | C09 | C14 | N13 | 178.7° | 179.7° |
| C09 | C08 | H08 | H08A | 115.5° | 120.0° |
| C08 | C09 | C10 | H10 | 1.0° | 0.0° |
| C08 | C09 | C14 | H14 | 1.3° | 0.0° |
| C09 | C10 | C11 | H10 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C09 | C14 | N13 | 0.9° | 0.5° |
| C10 | C09 | C08 | H08 | 165.5° | 30.1° |
| C10 | C09 | C08 | H08A | 48.4° | 150.0° |
| C09 | C10 | C11 | H11 | 179.6° | 180.0° |
| C10 | C09 | C14 | H14 | 179.1° | 179.7° |
| C14 | C09 | C10 | C11 | 1.3° | 0.2° |
| C09 | C14 | N13 | C12 | 0.5° | 0.6° |
| C09 | C14 | N13 | H14 | 180.0° | 179.7° |
| C14 | C09 | C08 | H08 | 12.2° | 149.7° |
| C14 | C09 | C08 | H08A | 129.4° | 29.8° |
| C14 | C09 | C10 | H10 | 178.7° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | N13 | 1.1° | 0.0° |
| C10 | C11 | C12 | H12 | 178.9° | 180.0° |
| C11 | C12 | N13 | H12 | 180.0° | 180.0° |
| C11 | C12 | N13 | C14 | 1.5° | 0.3° |
| C12 | C11 | C10 | H10 | 179.7° | 180.0° |
| N13 | C12 | C11 | H11 | 179.0° | 180.0° |
| C12 | N13 | C14 | H14 | 179.5° | 179.7° |
| C14 | N13 | C12 | H12 | 178.5° | 179.7° |
| H01 | C01 | H01A | H01B | 120.0° | 119.9° |
| H07 | C07 | H07A | H07B | 119.9° | 120.0° |
| H10 | C10 | C11 | H11 | 0.4° | 0.0° |
| H11 | C11 | C12 | H12 | 1.1° | 0.0° |
