A1BGD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C05 | sing | 1.40Å | 1.35Å | Aromatic |
| C10 | C01 | sing | 1.51Å | 1.56Å | |
| C05 | C04 | sing | 1.48Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C11 | sing | 1.48Å | 1.53Å | |
| C04 | N03 | doub | 1.30Å | 1.44Å | |
| C11 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | N03 | sing | 1.46Å | 1.47Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 120.4° | 120.4° |
| C08 | C07 | C06 | 119.9° | 120.3° |
| C08 | C07 | H8 | 120.1° | 119.9° |
| C07 | C08 | H9 | 119.8° | 119.8° |
| C08 | C09 | C10 | 119.7° | 119.9° |
| C09 | C08 | H9 | 119.8° | 119.8° |
| C08 | C09 | H10 | 120.2° | 120.1° |
| C07 | C06 | C05 | 119.8° | 119.5° |
| C07 | C06 | H7 | 120.2° | 120.2° |
| C06 | C07 | H8 | 120.1° | 119.9° |
| C09 | C10 | C05 | 119.8° | 119.9° |
| C09 | C10 | C01 | 121.1° | 121.2° |
| C10 | C09 | H10 | 120.1° | 120.0° |
| C06 | C05 | C10 | 120.5° | 120.0° |
| C06 | C05 | C04 | 120.2° | 121.4° |
| C05 | C06 | H7 | 120.1° | 120.3° |
| C05 | C10 | C01 | 119.1° | 118.8° |
| C10 | C05 | C04 | 119.3° | 118.6° |
| C10 | C01 | C02 | 112.3° | 109.5° |
| C10 | C01 | H3 | 108.8° | 109.4° |
| C10 | C01 | H4 | 108.8° | 109.5° |
| C05 | C04 | C11 | 118.7° | 120.2° |
| C05 | C04 | N03 | 119.2° | 119.6° |
| C01 | C02 | N03 | 113.4° | 111.2° |
| C02 | C01 | H3 | 108.8° | 109.5° |
| C02 | C01 | H4 | 108.8° | 109.5° |
| C01 | C02 | H5 | 108.5° | 109.1° |
| C01 | C02 | H6 | 108.5° | 109.1° |
| C13 | C12 | C11 | 120.0° | 119.9° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C13 | C12 | H1 | 120.0° | 120.1° |
| C12 | C13 | H2 | 120.0° | 120.0° |
| C12 | C11 | C04 | 119.9° | 120.2° |
| C12 | C11 | C16 | 120.1° | 119.7° |
| C11 | C12 | H1 | 120.0° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.3° |
| C14 | C13 | H2 | 120.1° | 119.9° |
| C13 | C14 | H11 | 120.0° | 119.8° |
| C11 | C04 | N03 | 121.4° | 120.2° |
| C04 | C11 | C16 | 120.0° | 120.1° |
| C04 | N03 | C02 | 119.7° | 121.9° |
| C11 | C16 | C15 | 119.7° | 119.9° |
| C11 | C16 | H13 | 120.1° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C15 | C14 | H11 | 119.9° | 119.9° |
| C14 | C15 | H12 | 119.9° | 119.9° |
| N03 | C02 | H5 | 108.5° | 109.1° |
| N03 | C02 | H6 | 108.5° | 109.2° |
| C16 | C15 | H12 | 119.9° | 119.9° |
| C15 | C16 | H13 | 120.1° | 120.1° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C02 | H6 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H9 | 180.0° | 179.8° |
| C08 | C07 | C06 | H8 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.5° |
| C08 | C07 | C06 | C05 | 0.2° | 0.0° |
| C08 | C07 | C06 | H7 | 179.8° | 179.9° |
| C07 | C08 | C09 | H10 | 179.9° | 180.0° |
| C09 | C08 | C07 | C06 | 0.0° | 0.2° |
| C08 | C09 | C10 | H10 | 180.0° | 179.5° |
| C08 | C09 | C10 | C05 | 0.2° | 0.4° |
| C08 | C09 | C10 | C01 | 179.7° | 179.8° |
| C09 | C08 | C07 | H8 | 180.0° | 179.7° |
| C07 | C06 | C05 | H7 | 180.0° | 179.9° |
| C07 | C06 | C05 | C10 | 0.1° | 0.0° |
| C07 | C06 | C05 | C04 | 179.8° | 180.0° |
| C06 | C07 | C08 | H9 | 180.0° | 179.9° |
| C09 | C10 | C05 | C06 | 0.0° | 0.2° |
| C09 | C10 | C05 | C01 | 179.9° | 179.7° |
| C09 | C10 | C05 | C04 | 179.9° | 179.8° |
| C09 | C10 | C01 | C02 | 146.2° | 146.2° |
| C09 | C10 | C01 | H3 | 25.8° | 93.8° |
| C09 | C10 | C01 | H4 | 93.4° | 26.2° |
| C10 | C09 | C08 | H9 | 179.9° | 179.7° |
| C06 | C05 | C10 | C04 | 179.9° | 180.0° |
| C06 | C05 | C10 | C01 | 179.8° | 179.9° |
| C06 | C05 | C04 | C11 | 14.0° | 18.6° |
| C06 | C05 | C04 | N03 | 156.2° | 161.3° |
| C05 | C06 | C07 | H8 | 179.8° | 180.0° |
| C05 | C10 | C01 | C02 | 33.7° | 33.6° |
| C10 | C05 | C04 | C11 | 166.1° | 161.4° |
| C10 | C05 | C04 | N03 | 23.7° | 18.7° |
| C05 | C10 | C01 | H3 | 154.1° | 86.5° |
| C05 | C10 | C01 | H4 | 86.7° | 153.6° |
| C10 | C05 | C06 | H7 | 179.9° | 180.0° |
| C05 | C10 | C09 | H10 | 179.9° | 180.0° |
| C01 | C10 | C05 | C04 | 0.1° | 0.1° |
| C10 | C01 | C02 | H3 | 120.4° | 120.0° |
| C10 | C01 | C02 | H4 | 120.4° | 120.0° |
| C10 | C01 | C02 | N03 | 45.1° | 50.3° |
| C10 | C01 | H3 | H4 | 118.7° | 120.0° |
| C10 | C01 | C02 | H5 | 75.4° | 170.7° |
| C10 | C01 | C02 | H6 | 165.7° | 70.2° |
| C01 | C10 | C09 | H10 | 0.3° | 0.3° |
| C05 | C04 | C11 | C12 | 68.5° | 148.7° |
| C05 | C04 | C11 | N03 | 170.0° | 179.9° |
| C05 | C04 | C11 | C16 | 110.9° | 31.6° |
| C05 | C04 | N03 | C02 | 10.1° | 1.3° |
| C04 | C05 | C06 | H7 | 0.3° | 0.1° |
| C01 | C02 | N03 | C04 | 24.2° | 36.6° |
| C01 | C02 | N03 | H5 | 120.6° | 120.4° |
| C01 | C02 | N03 | H6 | 120.6° | 120.5° |
| C02 | C01 | H3 | H4 | 118.7° | 120.0° |
| C01 | C02 | H5 | H6 | 118.2° | 119.1° |
| C13 | C12 | C11 | H1 | 180.0° | 180.0° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | C04 | 179.7° | 179.7° |
| C13 | C12 | C11 | C16 | 0.2° | 0.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H11 | 179.9° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C04 | C16 | 179.4° | 179.7° |
| C12 | C11 | C04 | N03 | 121.5° | 31.2° |
| C12 | C11 | C16 | C15 | 0.2° | 0.0° |
| C11 | C12 | C13 | H2 | 179.9° | 180.0° |
| C12 | C11 | C16 | H13 | 179.8° | 180.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C12 | H1 | 179.9° | 179.9° |
| C13 | C14 | C15 | H12 | 179.8° | 179.9° |
| C11 | C04 | N03 | C02 | 179.9° | 178.7° |
| C04 | C11 | C16 | C15 | 179.6° | 179.7° |
| C04 | C11 | C12 | H1 | 0.3° | 0.2° |
| C04 | C11 | C16 | H13 | 0.4° | 0.3° |
| N03 | C04 | C11 | C16 | 59.0° | 148.5° |
| C04 | N03 | C02 | H5 | 96.4° | 157.0° |
| C04 | N03 | C02 | H6 | 144.8° | 83.9° |
| C11 | C16 | C15 | C14 | 0.0° | 0.0° |
| C11 | C16 | C15 | H13 | 180.0° | 180.0° |
| C16 | C11 | C12 | H1 | 179.8° | 180.0° |
| C11 | C16 | C15 | H12 | 180.0° | 179.9° |
| C14 | C15 | C16 | H12 | 180.0° | 179.9° |
| C15 | C14 | C13 | H2 | 179.9° | 180.0° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| N03 | C02 | C01 | H3 | 165.5° | 69.7° |
| N03 | C02 | C01 | H4 | 75.3° | 170.3° |
| N03 | C02 | H5 | H6 | 118.2° | 119.2° |
| C16 | C15 | C14 | H11 | 179.8° | 180.0° |
| H1 | C12 | C13 | H2 | 0.1° | 0.0° |
| H2 | C13 | C14 | H11 | 0.1° | 0.0° |
| H3 | C01 | C02 | H5 | 45.0° | 50.7° |
| H3 | C01 | C02 | H6 | 73.9° | 169.8° |
| H4 | C01 | C02 | H5 | 164.2° | 69.3° |
| H4 | C01 | C02 | H6 | 45.3° | 49.8° |
| H7 | C06 | C07 | H8 | 0.2° | 0.1° |
| H8 | C07 | C08 | H9 | 0.0° | 0.1° |
| H9 | C08 | C09 | H10 | 0.1° | 0.2° |
| H11 | C14 | C15 | H12 | 0.2° | 0.0° |
| H12 | C15 | C16 | H13 | 0.0° | 0.0° |
