28B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N13 | C12 | trip | 1.14Å | 1.14Å | |
| C12 | C11 | sing | 1.43Å | 1.49Å | |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.48Å | 1.49Å | |
| C15 | C06 | doub | 1.36Å | 1.42Å | |
| C15 | N16 | sing | 1.36Å | 1.43Å | |
| C06 | C05 | sing | 1.41Å | 1.43Å | |
| N16 | C02 | sing | 1.35Å | 1.41Å | |
| C05 | C03 | doub | 1.36Å | 1.43Å | |
| C02 | C03 | sing | 1.41Å | 1.43Å | |
| C02 | O01 | doub | 1.22Å | 1.22Å | |
| C03 | O04 | sing | 1.36Å | 1.36Å | |
| O04 | H1 | sing | 0.97Å | 0.95Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| N16 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C12 | C11 | 178.5° | 180.0° |
| C12 | C11 | C10 | 120.9° | 120.1° |
| C12 | C11 | C14 | 119.2° | 120.1° |
| C10 | C11 | C14 | 119.9° | 119.8° |
| C11 | C10 | C09 | 120.0° | 120.0° |
| C11 | C10 | H5 | 120.0° | 119.9° |
| C11 | C14 | C07 | 119.7° | 119.7° |
| C11 | C14 | H6 | 120.1° | 120.1° |
| C10 | C09 | C08 | 120.4° | 120.3° |
| C10 | C09 | H4 | 119.8° | 119.9° |
| C09 | C10 | H5 | 120.0° | 120.0° |
| C14 | C07 | C08 | 120.4° | 119.9° |
| C14 | C07 | C06 | 119.1° | 120.1° |
| C07 | C14 | H6 | 120.1° | 120.1° |
| C09 | C08 | C07 | 119.5° | 120.2° |
| C09 | C08 | H3 | 120.3° | 119.9° |
| C08 | C09 | H4 | 119.8° | 119.8° |
| C08 | C07 | C06 | 120.5° | 120.0° |
| C07 | C08 | H3 | 120.2° | 119.9° |
| C07 | C06 | C15 | 119.2° | 120.1° |
| C07 | C06 | C05 | 120.2° | 120.1° |
| C06 | C15 | N16 | 120.0° | 120.6° |
| C15 | C06 | C05 | 120.6° | 119.8° |
| C06 | C15 | H7 | 120.0° | 119.7° |
| C15 | N16 | C02 | 120.2° | 120.9° |
| N16 | C15 | H7 | 120.0° | 119.7° |
| C15 | N16 | H8 | 119.9° | 119.5° |
| C06 | C05 | C03 | 118.6° | 119.1° |
| C06 | C05 | H2 | 120.7° | 120.4° |
| N16 | C02 | C03 | 119.5° | 120.2° |
| N16 | C02 | O01 | 120.8° | 119.9° |
| C02 | N16 | H8 | 119.9° | 119.6° |
| C05 | C03 | C02 | 121.2° | 119.3° |
| C05 | C03 | O04 | 120.3° | 120.3° |
| C03 | C05 | H2 | 120.7° | 120.4° |
| C03 | C02 | O01 | 119.7° | 119.9° |
| C02 | C03 | O04 | 118.5° | 120.3° |
| C03 | O04 | H1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C12 | C11 | C10 | 179.7° | 77.1° |
| N13 | C12 | C11 | C14 | 0.3° | 102.7° |
| C12 | C11 | C10 | C14 | 180.0° | 179.8° |
| C12 | C11 | C10 | C09 | 179.9° | 180.0° |
| C12 | C11 | C14 | C07 | 179.9° | 179.7° |
| C12 | C11 | C10 | H5 | 0.1° | 0.1° |
| C12 | C11 | C14 | H6 | 0.2° | 0.2° |
| C11 | C10 | C09 | H5 | 180.0° | 180.0° |
| C10 | C11 | C14 | C07 | 0.2° | 0.5° |
| C11 | C10 | C09 | C08 | 0.1° | 0.0° |
| C11 | C10 | C09 | H4 | 179.9° | 180.0° |
| C10 | C11 | C14 | H6 | 179.8° | 180.0° |
| C14 | C11 | C10 | C09 | 0.2° | 0.2° |
| C11 | C14 | C07 | H6 | 180.0° | 179.5° |
| C11 | C14 | C07 | C08 | 0.1° | 0.5° |
| C11 | C14 | C07 | C06 | 179.6° | 179.7° |
| C14 | C11 | C10 | H5 | 179.9° | 179.7° |
| C10 | C09 | C08 | H4 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 0.1° | 0.0° |
| C10 | C09 | C08 | H3 | 179.9° | 180.0° |
| C14 | C07 | C08 | C09 | 0.1° | 0.3° |
| C14 | C07 | C08 | C06 | 179.5° | 179.8° |
| C14 | C07 | C06 | C15 | 35.4° | 65.2° |
| C14 | C07 | C06 | C05 | 144.2° | 114.7° |
| C14 | C07 | C08 | H3 | 179.9° | 179.7° |
| C09 | C08 | C07 | H3 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 179.6° | 180.0° |
| C08 | C09 | C10 | H5 | 179.9° | 180.0° |
| C08 | C07 | C06 | C15 | 145.1° | 115.0° |
| C08 | C07 | C06 | C05 | 35.4° | 65.0° |
| C07 | C08 | C09 | H4 | 179.9° | 180.0° |
| C08 | C07 | C14 | H6 | 179.9° | 180.0° |
| C07 | C06 | C15 | C05 | 179.5° | 180.0° |
| C07 | C06 | C15 | N16 | 179.9° | 179.7° |
| C07 | C06 | C05 | C03 | 180.0° | 180.0° |
| C07 | C06 | C05 | H2 | 0.0° | 0.1° |
| C06 | C07 | C08 | H3 | 0.4° | 0.1° |
| C06 | C07 | C14 | H6 | 0.3° | 0.2° |
| C07 | C06 | C15 | H7 | 0.1° | 0.1° |
| C06 | C15 | N16 | H7 | 180.0° | 179.8° |
| C06 | C15 | N16 | C02 | 0.7° | 0.5° |
| C15 | C06 | C05 | C03 | 0.5° | 0.1° |
| C15 | C06 | C05 | H2 | 179.5° | 180.0° |
| C06 | C15 | N16 | H8 | 179.3° | 179.9° |
| N16 | C15 | C06 | C05 | 0.4° | 0.3° |
| C15 | N16 | C02 | H8 | 180.0° | 179.4° |
| C15 | N16 | C02 | C03 | 1.1° | 0.5° |
| C15 | N16 | C02 | O01 | 179.8° | 179.8° |
| C06 | C05 | C03 | H2 | 180.0° | 179.9° |
| C06 | C05 | C03 | C02 | 1.0° | 0.1° |
| C06 | C05 | C03 | O04 | 179.0° | 180.0° |
| C05 | C06 | C15 | H7 | 179.6° | 180.0° |
| N16 | C02 | C03 | C05 | 1.3° | 0.2° |
| N16 | C02 | C03 | O01 | 179.1° | 179.7° |
| N16 | C02 | C03 | O04 | 178.7° | 179.7° |
| C02 | N16 | C15 | H7 | 179.3° | 179.7° |
| C05 | C03 | C02 | O04 | 180.0° | 179.9° |
| C05 | C03 | C02 | O01 | 179.6° | 179.9° |
| C05 | C03 | O04 | H1 | 179.8° | 179.9° |
| C02 | C03 | O04 | H1 | 0.2° | 0.1° |
| C02 | C03 | C05 | H2 | 179.0° | 180.0° |
| C03 | C02 | N16 | H8 | 178.9° | 179.9° |
| O01 | C02 | C03 | O04 | 0.4° | 0.0° |
| O01 | C02 | N16 | H8 | 0.2° | 0.3° |
| O04 | C03 | C05 | H2 | 1.0° | 0.1° |
| H3 | C08 | C09 | H4 | 0.1° | 0.0° |
| H4 | C09 | C10 | H5 | 0.1° | 0.0° |
| H7 | C15 | N16 | H8 | 0.7° | 0.3° |
