X01
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N01 | doub | 1.33Å | 1.36Å | Aromatic |
| N01 | C15 | sing | 1.32Å | 1.36Å | Aromatic |
| N02 | C13 | sing | 1.33Å | 1.36Å | Aromatic |
| N02 | C14 | doub | 1.33Å | 1.35Å | Aromatic |
| C14 | N03 | sing | 1.33Å | 1.35Å | Aromatic |
| N03 | C15 | doub | 1.32Å | 1.35Å | Aromatic |
| N04 | C14 | sing | 1.38Å | 1.27Å | |
| N04 | HN04 | sing | 0.97Å | 1.00Å | |
| N04 | HN0A | sing | 0.97Å | 1.00Å | |
| C16 | N05 | trip | 1.14Å | 1.16Å | |
| C07 | C06 | doub | 1.40Å | 1.42Å | Aromatic |
| C06 | C16 | sing | 1.43Å | 1.32Å | |
| C06 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C09 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C09 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| O17 | C10 | sing | 1.36Å | 1.37Å | |
| C10 | C11 | sing | 1.40Å | 1.45Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.44Å | Aromatic |
| C11 | C13 | sing | 1.48Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N01 | C15 | 114.4° | 120.0° |
| N01 | C13 | N02 | 124.8° | 119.9° |
| N01 | C13 | C11 | 117.5° | 120.0° |
| N01 | C15 | N03 | 125.9° | 120.2° |
| N01 | C15 | H15 | 117.1° | 119.9° |
| C13 | N02 | C14 | 114.7° | 119.8° |
| N02 | C13 | C11 | 117.7° | 120.0° |
| N02 | C14 | N03 | 126.2° | 119.9° |
| N02 | C14 | N04 | 116.8° | 120.0° |
| C14 | N03 | C15 | 114.0° | 120.1° |
| N03 | C14 | N04 | 117.0° | 120.1° |
| N03 | C15 | H15 | 117.0° | 119.9° |
| C14 | N04 | HN04 | 109.5° | 120.1° |
| C14 | N04 | HN0A | 109.5° | 120.0° |
| HN04 | N04 | HN0A | 109.5° | 120.0° |
| N05 | C16 | C06 | 179.1° | 180.0° |
| C07 | C06 | C16 | 119.6° | 120.0° |
| C07 | C06 | C12 | 120.1° | 120.0° |
| C06 | C07 | C09 | 120.2° | 120.1° |
| C06 | C07 | H07 | 119.9° | 119.9° |
| C16 | C06 | C12 | 120.3° | 120.0° |
| C06 | C12 | C11 | 120.5° | 119.7° |
| C06 | C12 | H12 | 119.8° | 120.1° |
| C09 | C07 | H07 | 119.9° | 119.9° |
| C07 | C09 | C10 | 120.5° | 120.3° |
| C07 | C09 | H09 | 119.7° | 119.9° |
| C10 | C09 | H09 | 119.8° | 119.9° |
| C09 | C10 | O17 | 119.1° | 120.0° |
| C09 | C10 | C11 | 120.0° | 120.0° |
| O17 | C10 | C11 | 120.9° | 120.0° |
| C10 | O17 | HO17 | 109.5° | 114.0° |
| C10 | C11 | C12 | 118.7° | 119.8° |
| C10 | C11 | C13 | 121.2° | 120.1° |
| C12 | C11 | C13 | 120.1° | 120.1° |
| C11 | C12 | H12 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C13 | N02 | C11 | 179.2° | 179.9° |
| N01 | C13 | N02 | C14 | 0.0° | 0.0° |
| C13 | N01 | C15 | N03 | 0.1° | 0.0° |
| N01 | C13 | C11 | C10 | 177.7° | 0.1° |
| N01 | C13 | C11 | C12 | 1.6° | 179.7° |
| C13 | N01 | C15 | H15 | 179.9° | 180.0° |
| C15 | N01 | C13 | N02 | 0.0° | 0.0° |
| N01 | C15 | N03 | C14 | 0.2° | 0.0° |
| N01 | C15 | N03 | H15 | 180.0° | 180.0° |
| C15 | N01 | C13 | C11 | 179.2° | 179.9° |
| C13 | N02 | C14 | N03 | 0.1° | 0.0° |
| C13 | N02 | C14 | N04 | 179.9° | 180.0° |
| N02 | C13 | C11 | C10 | 1.5° | 180.0° |
| N02 | C13 | C11 | C12 | 179.2° | 0.2° |
| N02 | C14 | N03 | N04 | 179.9° | 180.0° |
| N02 | C14 | N03 | C15 | 0.1° | 0.0° |
| N02 | C14 | N04 | HN04 | 0.0° | 0.0° |
| N02 | C14 | N04 | HN0A | 120.0° | 180.0° |
| C14 | N02 | C13 | C11 | 179.2° | 179.9° |
| N03 | C14 | N04 | HN04 | 179.9° | 180.0° |
| N03 | C14 | N04 | HN0A | 59.9° | 0.0° |
| C14 | N03 | C15 | H15 | 179.8° | 180.0° |
| C15 | N03 | C14 | N04 | 180.0° | 180.0° |
| C14 | N04 | HN04 | HN0A | 120.0° | 180.0° |
| N05 | C16 | C06 | C07 | 53.9° | 122.1° |
| N05 | C16 | C06 | C12 | 125.6° | 58.3° |
| C07 | C06 | C16 | C12 | 179.6° | 179.7° |
| C06 | C07 | C09 | H07 | 180.0° | 179.9° |
| C06 | C07 | C09 | C10 | 0.1° | 0.1° |
| C06 | C07 | C09 | H09 | 179.9° | 179.9° |
| C07 | C06 | C12 | C11 | 0.0° | 0.6° |
| C07 | C06 | C12 | H12 | 180.0° | 179.7° |
| C16 | C06 | C07 | C09 | 179.6° | 180.0° |
| C16 | C06 | C07 | H07 | 0.3° | 0.1° |
| C16 | C06 | C12 | C11 | 179.6° | 179.8° |
| C16 | C06 | C12 | H12 | 0.4° | 0.0° |
| C12 | C06 | C07 | C09 | 0.1° | 0.3° |
| C12 | C06 | C07 | H07 | 179.9° | 179.7° |
| C06 | C12 | C11 | C10 | 0.0° | 0.5° |
| C06 | C12 | C11 | H12 | 180.0° | 179.8° |
| C06 | C12 | C11 | C13 | 179.3° | 179.7° |
| C07 | C09 | C10 | H09 | 180.0° | 180.0° |
| C07 | C09 | C10 | O17 | 179.7° | 180.0° |
| C07 | C09 | C10 | C11 | 0.0° | 0.0° |
| H07 | C07 | C09 | C10 | 179.9° | 180.0° |
| H07 | C07 | C09 | H09 | 0.1° | 0.0° |
| C09 | C10 | O17 | C11 | 179.7° | 180.0° |
| C09 | C10 | C11 | C12 | 0.0° | 0.2° |
| C09 | C10 | C11 | C13 | 179.3° | 180.0° |
| C09 | C10 | O17 | HO17 | 180.0° | 90.0° |
| H09 | C09 | C10 | O17 | 0.3° | 0.1° |
| H09 | C09 | C10 | C11 | 180.0° | 180.0° |
| O17 | C10 | C11 | C12 | 179.7° | 179.7° |
| O17 | C10 | C11 | C13 | 0.4° | 0.1° |
| C10 | C11 | C12 | C13 | 179.3° | 179.8° |
| C10 | C11 | C12 | H12 | 180.0° | 179.7° |
| C11 | C10 | O17 | HO17 | 0.3° | 90.0° |
| C13 | C11 | C12 | H12 | 0.7° | 0.1° |
