DKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.33Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.33Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.32Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.51Å | |
| O08 | C06 | doub | 1.22Å | 1.08Å | |
| C09 | N07 | sing | 1.47Å | 1.44Å | |
| C06 | N07 | sing | 1.35Å | 1.43Å | |
| C06 | C05 | sing | 1.47Å | 1.51Å | |
| N01 | C05 | sing | 1.38Å | 1.30Å | Aromatic |
| N01 | C02 | sing | 1.36Å | 1.27Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.35Å | Aromatic |
| C02 | C03 | doub | 1.35Å | 1.37Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.36Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C13 | C14 | 123.4° | 120.0° |
| C16 | C13 | C12 | 118.5° | 120.0° |
| C13 | C16 | H161 | 109.5° | 109.4° |
| C13 | C16 | H163 | 109.5° | 109.4° |
| C13 | C16 | H162 | 109.4° | 109.5° |
| C14 | C13 | C12 | 118.2° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C13 | C14 | H141 | 119.9° | 120.0° |
| C13 | C12 | C11 | 120.4° | 120.0° |
| C13 | C12 | H121 | 119.8° | 120.0° |
| C14 | C15 | C10 | 122.0° | 120.0° |
| C14 | C15 | H151 | 119.0° | 120.0° |
| C15 | C14 | H141 | 119.9° | 120.0° |
| C12 | C11 | C10 | 122.6° | 120.0° |
| C12 | C11 | H111 | 118.7° | 120.0° |
| C11 | C12 | H121 | 119.8° | 120.0° |
| C15 | C10 | C11 | 116.6° | 120.0° |
| C15 | C10 | C09 | 121.9° | 120.0° |
| C10 | C15 | H151 | 119.0° | 120.0° |
| C11 | C10 | C09 | 121.4° | 120.0° |
| C10 | C11 | H111 | 118.7° | 120.0° |
| C10 | C09 | N07 | 125.1° | 109.5° |
| C10 | C09 | H091 | 105.5° | 109.4° |
| C10 | C09 | H092 | 105.5° | 109.5° |
| O08 | C06 | N07 | 120.8° | 120.0° |
| O08 | C06 | C05 | 104.6° | 120.0° |
| C09 | N07 | C06 | 131.3° | 120.0° |
| N07 | C09 | H091 | 105.4° | 109.5° |
| N07 | C09 | H092 | 105.4° | 109.5° |
| C09 | N07 | H071 | 114.4° | 120.0° |
| N07 | C06 | C05 | 134.5° | 120.0° |
| C06 | N07 | H071 | 114.3° | 120.0° |
| C06 | C05 | N01 | 123.1° | 126.2° |
| C06 | C05 | C04 | 127.5° | 126.2° |
| C05 | N01 | C02 | 109.6° | 108.6° |
| N01 | C05 | C04 | 109.3° | 107.5° |
| C05 | N01 | H1 | 125.2° | 125.6° |
| N01 | C02 | C03 | 109.2° | 108.9° |
| N01 | C02 | H021 | 125.4° | 125.6° |
| C02 | N01 | H1 | 125.2° | 125.7° |
| C05 | C04 | C03 | 105.8° | 107.1° |
| C05 | C04 | H041 | 127.1° | 126.4° |
| C02 | C03 | C04 | 106.1° | 107.9° |
| C03 | C02 | H021 | 125.4° | 125.6° |
| C02 | C03 | H031 | 126.9° | 126.1° |
| C04 | C03 | H031 | 127.0° | 126.0° |
| C03 | C04 | H041 | 127.1° | 126.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H163 | C16 | H162 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C13 | C14 | C12 | 179.6° | 179.7° |
| C16 | C13 | C14 | C15 | 178.8° | 180.0° |
| C16 | C13 | C12 | C11 | 179.6° | 179.9° |
| C16 | C13 | C12 | H121 | 0.4° | 0.3° |
| C16 | C13 | C14 | H141 | 1.2° | 0.3° |
| C13 | C16 | H161 | H163 | 120.0° | 119.9° |
| C13 | C16 | H161 | H162 | 120.0° | 120.0° |
| C13 | C16 | H163 | H162 | 120.0° | 120.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.8° | 0.2° |
| C13 | C14 | C15 | C10 | 1.8° | 0.0° |
| C13 | C14 | C15 | H151 | 178.2° | 180.0° |
| C14 | C13 | C12 | H121 | 179.2° | 180.0° |
| C14 | C13 | C16 | H161 | 90.2° | 90.0° |
| C14 | C13 | C16 | H163 | 149.7° | 150.1° |
| C14 | C13 | C16 | H162 | 29.8° | 30.0° |
| C12 | C13 | C14 | C15 | 1.6° | 0.3° |
| C13 | C12 | C11 | H121 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C12 | C13 | C14 | H141 | 178.4° | 180.0° |
| C12 | C13 | C16 | H161 | 90.2° | 90.3° |
| C12 | C13 | C16 | H163 | 29.8° | 29.7° |
| C12 | C13 | C16 | H162 | 149.8° | 149.7° |
| C14 | C15 | C10 | H151 | 180.0° | 179.9° |
| C14 | C15 | C10 | C11 | 1.1° | 0.3° |
| C14 | C15 | C10 | C09 | 178.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.2° | 0.4° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 178.8° | 180.0° |
| C15 | C10 | C11 | C09 | 179.1° | 179.6° |
| C15 | C10 | C09 | N07 | 178.5° | 89.9° |
| C15 | C10 | C09 | H091 | 56.4° | 150.0° |
| C15 | C10 | C09 | H092 | 59.4° | 30.1° |
| C15 | C10 | C11 | H111 | 179.8° | 179.7° |
| C10 | C15 | C14 | H141 | 178.2° | 179.7° |
| C11 | C10 | C09 | N07 | 2.5° | 89.7° |
| C11 | C10 | C15 | H151 | 178.9° | 179.7° |
| C11 | C10 | C09 | H091 | 124.6° | 30.3° |
| C11 | C10 | C09 | H092 | 119.6° | 150.3° |
| C10 | C11 | C12 | H121 | 179.9° | 179.7° |
| C10 | C09 | N07 | H091 | 122.1° | 120.0° |
| C10 | C09 | N07 | H092 | 122.1° | 120.0° |
| C10 | C09 | N07 | C06 | 24.2° | 180.0° |
| C09 | C10 | C15 | H151 | 2.0° | 0.1° |
| C10 | C09 | H091 | H092 | 113.0° | 120.0° |
| C09 | C10 | C11 | H111 | 1.2° | 0.0° |
| C10 | C09 | N07 | H071 | 155.8° | 0.0° |
| O08 | C06 | N07 | C09 | 8.1° | 0.0° |
| O08 | C06 | N07 | C05 | 176.8° | 180.0° |
| O08 | C06 | C05 | N01 | 49.5° | 179.7° |
| O08 | C06 | C05 | C04 | 133.5° | 0.0° |
| O08 | C06 | N07 | H071 | 171.9° | 180.0° |
| C09 | N07 | C06 | H071 | 180.0° | 180.0° |
| C09 | N07 | C06 | C05 | 175.1° | 180.0° |
| N07 | C09 | H091 | H092 | 113.0° | 120.0° |
| N07 | C06 | C05 | N01 | 133.3° | 0.3° |
| N07 | C06 | C05 | C04 | 43.7° | 180.0° |
| C06 | N07 | C09 | H091 | 146.3° | 60.0° |
| C06 | N07 | C09 | H092 | 98.0° | 60.0° |
| C06 | C05 | N01 | C04 | 177.5° | 179.8° |
| C06 | C05 | N01 | C02 | 178.6° | 179.9° |
| C06 | C05 | C04 | C03 | 178.6° | 180.0° |
| C06 | C05 | C04 | H041 | 1.4° | 0.0° |
| C06 | C05 | N01 | H1 | 1.4° | 0.2° |
| C05 | C06 | N07 | H071 | 4.9° | 0.0° |
| C05 | N01 | C02 | H1 | 180.0° | 179.7° |
| C05 | N01 | C02 | C03 | 0.5° | 0.3° |
| N01 | C05 | C04 | C03 | 1.3° | 0.2° |
| C05 | N01 | C02 | H021 | 179.5° | 179.9° |
| N01 | C05 | C04 | H041 | 178.7° | 179.8° |
| C02 | N01 | C05 | C04 | 1.1° | 0.3° |
| N01 | C02 | C03 | H021 | 180.0° | 179.8° |
| N01 | C02 | C03 | C04 | 0.3° | 0.2° |
| N01 | C02 | C03 | H031 | 179.7° | 179.7° |
| C05 | C04 | C03 | C02 | 0.9° | 0.0° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C05 | C04 | C03 | H031 | 179.1° | 180.0° |
| C04 | C05 | N01 | H1 | 178.9° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | H041 | 179.0° | 180.0° |
| C03 | C02 | N01 | H1 | 179.5° | 180.0° |
| C04 | C03 | C02 | H021 | 179.7° | 180.0° |
| H151 | C15 | C14 | H141 | 1.8° | 0.3° |
| H021 | C02 | C03 | H031 | 0.3° | 0.0° |
| H021 | C02 | N01 | H1 | 0.5° | 0.2° |
| H031 | C03 | C04 | H041 | 1.0° | 0.1° |
| H091 | C09 | N07 | H071 | 33.7° | 120.0° |
| H092 | C09 | N07 | H071 | 82.1° | 120.0° |
| H111 | C11 | C12 | H121 | 0.1° | 0.3° |
| H161 | C16 | H163 | H162 | 120.0° | 120.1° |
