UTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N21 | N20 | sing | 1.37Å | 1.41Å | |
| N20 | C2 | sing | 1.35Å | 1.30Å | |
| O1 | C2 | doub | 1.22Å | 1.34Å | |
| C2 | C3 | sing | 1.48Å | 1.49Å | |
| C19 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | N18 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| N18 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| N17 | N16 | doub | 1.29Å | 1.29Å | Aromatic |
| N17 | N7 | sing | 1.29Å | 1.29Å | Aromatic |
| C5 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| N16 | C9 | sing | 1.34Å | 1.34Å | Aromatic |
| C6 | N7 | sing | 1.47Å | 1.46Å | |
| N7 | N8 | sing | 1.29Å | 1.29Å | Aromatic |
| C9 | N8 | doub | 1.32Å | 1.32Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.48Å | |
| C15 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N11 | C12 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| N20 | H10 | sing | 0.97Å | 1.00Å | |
| N21 | H11 | sing | 1.01Å | 1.00Å | |
| N21 | H12 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N21 | N20 | C2 | 122.9° | 120.0° |
| N21 | N20 | H10 | 118.6° | 120.0° |
| N20 | N21 | H11 | 109.5° | 111.0° |
| N20 | N21 | H12 | 109.4° | 111.0° |
| N20 | C2 | O1 | 116.6° | 120.0° |
| N20 | C2 | C3 | 123.7° | 120.0° |
| C2 | N20 | H10 | 118.5° | 120.0° |
| O1 | C2 | C3 | 119.7° | 120.0° |
| C2 | C3 | C19 | 120.1° | 120.6° |
| C2 | C3 | C4 | 122.0° | 120.5° |
| C3 | C19 | N18 | 121.0° | 120.6° |
| C19 | C3 | C4 | 117.7° | 118.9° |
| C3 | C19 | H5 | 119.5° | 119.7° |
| C19 | N18 | C5 | 122.6° | 121.9° |
| N18 | C19 | H5 | 119.5° | 119.7° |
| C3 | C4 | C22 | 118.8° | 118.3° |
| C3 | C4 | H7 | 120.6° | 120.9° |
| N18 | C5 | C22 | 119.8° | 121.1° |
| N18 | C5 | C6 | 120.6° | 119.4° |
| C4 | C22 | C5 | 119.7° | 119.3° |
| C4 | C22 | H6 | 120.2° | 120.4° |
| C22 | C4 | H7 | 120.6° | 120.9° |
| N16 | N17 | N7 | 108.8° | 108.9° |
| N17 | N16 | C9 | 107.0° | 107.3° |
| N17 | N7 | C6 | 124.9° | 125.4° |
| N17 | N7 | N8 | 109.7° | 109.3° |
| C22 | C5 | C6 | 119.6° | 119.5° |
| C5 | C22 | H6 | 120.1° | 120.3° |
| C5 | C6 | N7 | 107.6° | 109.5° |
| C5 | C6 | H8 | 109.9° | 109.5° |
| C5 | C6 | H9 | 109.9° | 109.5° |
| N16 | C9 | N8 | 107.1° | 106.6° |
| N16 | C9 | C10 | 126.3° | 126.7° |
| C6 | N7 | N8 | 125.3° | 125.3° |
| N7 | C6 | H8 | 109.9° | 109.5° |
| N7 | C6 | H9 | 109.9° | 109.5° |
| N7 | N8 | C9 | 107.2° | 107.9° |
| N8 | C9 | C10 | 126.5° | 126.7° |
| C9 | C10 | C15 | 119.7° | 119.8° |
| C9 | C10 | N11 | 118.9° | 119.7° |
| C10 | C15 | C14 | 118.5° | 119.1° |
| C15 | C10 | N11 | 121.3° | 120.6° |
| C10 | C15 | H4 | 120.7° | 120.4° |
| C15 | C14 | C13 | 118.4° | 118.5° |
| C15 | C14 | H3 | 120.8° | 120.7° |
| C14 | C15 | H4 | 120.7° | 120.5° |
| C10 | N11 | C12 | 121.3° | 121.6° |
| C14 | C13 | C12 | 120.1° | 119.4° |
| C14 | C13 | H2 | 120.0° | 120.3° |
| C13 | C14 | H3 | 120.8° | 120.8° |
| N11 | C12 | C13 | 120.2° | 120.9° |
| N11 | C12 | H1 | 119.9° | 119.6° |
| C13 | C12 | H1 | 119.9° | 119.6° |
| C12 | C13 | H2 | 119.9° | 120.3° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H11 | N21 | H12 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N21 | N20 | C2 | H10 | 180.0° | 180.0° |
| N21 | N20 | C2 | O1 | 0.6° | 0.2° |
| N21 | N20 | C2 | C3 | 178.9° | 180.0° |
| N20 | N21 | H11 | H12 | 120.0° | 124.0° |
| N20 | C2 | O1 | C3 | 179.6° | 179.8° |
| N20 | C2 | C3 | C19 | 140.5° | 0.0° |
| N20 | C2 | C3 | C4 | 43.9° | 179.7° |
| C2 | N20 | N21 | H11 | 180.0° | 56.0° |
| C2 | N20 | N21 | H12 | 60.0° | 180.0° |
| O1 | C2 | C3 | C19 | 39.1° | 179.8° |
| O1 | C2 | C3 | C4 | 136.6° | 0.0° |
| O1 | C2 | N20 | H10 | 179.4° | 179.8° |
| C2 | C3 | C19 | C4 | 175.9° | 179.7° |
| C2 | C3 | C19 | N18 | 178.0° | 180.0° |
| C2 | C3 | C4 | C22 | 178.2° | 180.0° |
| C2 | C3 | C19 | H5 | 2.0° | 0.0° |
| C2 | C3 | C4 | H7 | 1.8° | 0.0° |
| C3 | C2 | N20 | H10 | 1.1° | 0.0° |
| C3 | C19 | N18 | H5 | 180.0° | 180.0° |
| C3 | C19 | N18 | C5 | 7.0° | 0.0° |
| C19 | C3 | C4 | C22 | 2.5° | 0.3° |
| C19 | C3 | C4 | H7 | 177.6° | 179.7° |
| N18 | C19 | C3 | C4 | 6.2° | 0.3° |
| C19 | N18 | C5 | C22 | 3.8° | 0.3° |
| C19 | N18 | C5 | C6 | 177.6° | 180.0° |
| C3 | C4 | C22 | H7 | 180.0° | 180.0° |
| C3 | C4 | C22 | C5 | 0.5° | 0.0° |
| C4 | C3 | C19 | H5 | 173.8° | 179.7° |
| C3 | C4 | C22 | H6 | 179.5° | 180.0° |
| N18 | C5 | C22 | C4 | 0.1° | 0.3° |
| N18 | C5 | C22 | C6 | 178.7° | 179.7° |
| N18 | C5 | C6 | N7 | 46.7° | 55.0° |
| C5 | N18 | C19 | H5 | 173.0° | 180.0° |
| N18 | C5 | C22 | H6 | 179.9° | 179.7° |
| N18 | C5 | C6 | H8 | 166.4° | 65.0° |
| N18 | C5 | C6 | H9 | 73.0° | 175.0° |
| C4 | C22 | C5 | H6 | 180.0° | 179.9° |
| C4 | C22 | C5 | C6 | 178.6° | 180.0° |
| N16 | N17 | N7 | C6 | 177.2° | 180.0° |
| N16 | N17 | N7 | N8 | 1.0° | 0.4° |
| N17 | N16 | C9 | N8 | 2.1° | 0.0° |
| N17 | N16 | C9 | C10 | 179.9° | 179.7° |
| N17 | N7 | C6 | C5 | 79.8° | 89.5° |
| N7 | N17 | N16 | C9 | 1.9° | 0.2° |
| N17 | N7 | C6 | N8 | 175.6° | 179.5° |
| N17 | N7 | N8 | C9 | 0.4° | 0.4° |
| N17 | N7 | C6 | H8 | 160.5° | 150.5° |
| N17 | N7 | C6 | H9 | 39.9° | 30.5° |
| C22 | C5 | C6 | N7 | 134.6° | 125.2° |
| C5 | C22 | C4 | H7 | 179.5° | 180.0° |
| C22 | C5 | C6 | H8 | 14.9° | 114.7° |
| C22 | C5 | C6 | H9 | 105.7° | 5.2° |
| C5 | C6 | N7 | H8 | 119.7° | 120.1° |
| C5 | C6 | N7 | H9 | 119.7° | 120.0° |
| C5 | C6 | N7 | N8 | 95.8° | 90.0° |
| C6 | C5 | C22 | H6 | 1.4° | 0.1° |
| C5 | C6 | H8 | H9 | 120.8° | 120.0° |
| N16 | C9 | N8 | N7 | 1.6° | 0.3° |
| N16 | C9 | N8 | C10 | 177.9° | 179.7° |
| N16 | C9 | C10 | C15 | 15.4° | 0.0° |
| N16 | C9 | C10 | N11 | 166.4° | 179.6° |
| C6 | N7 | N8 | C9 | 175.8° | 180.0° |
| N7 | C6 | H8 | H9 | 120.9° | 119.9° |
| N7 | N8 | C9 | C10 | 179.5° | 180.0° |
| N8 | N7 | C6 | H8 | 23.9° | 30.1° |
| N8 | N7 | C6 | H9 | 144.5° | 150.0° |
| N8 | C9 | C10 | C15 | 167.0° | 179.7° |
| N8 | C9 | C10 | N11 | 11.2° | 0.0° |
| C9 | C10 | C15 | N11 | 178.1° | 179.7° |
| C9 | C10 | C15 | C14 | 179.2° | 180.0° |
| C9 | C10 | N11 | C12 | 178.8° | 180.0° |
| C9 | C10 | C15 | H4 | 0.7° | 0.1° |
| C10 | C15 | C14 | H4 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 2.0° | 0.1° |
| C15 | C10 | N11 | C12 | 3.0° | 0.3° |
| C10 | C15 | C14 | H3 | 178.0° | 179.7° |
| C14 | C15 | C10 | N11 | 2.6° | 0.4° |
| C15 | C14 | C13 | H3 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 1.7° | 0.2° |
| C15 | C14 | C13 | H2 | 178.3° | 179.9° |
| C10 | N11 | C12 | C13 | 2.8° | 0.1° |
| C10 | N11 | C12 | H1 | 177.3° | 180.0° |
| N11 | C10 | C15 | H4 | 177.4° | 179.8° |
| C14 | C13 | C12 | N11 | 2.1° | 0.2° |
| C14 | C13 | C12 | H2 | 180.0° | 179.7° |
| C14 | C13 | C12 | H1 | 177.9° | 179.7° |
| C13 | C14 | C15 | H4 | 178.1° | 180.0° |
| N11 | C12 | C13 | H1 | 180.0° | 180.0° |
| N11 | C12 | C13 | H2 | 177.9° | 179.9° |
| C12 | C13 | C14 | H3 | 178.3° | 180.0° |
| H1 | C12 | C13 | H2 | 2.1° | 0.0° |
| H2 | C13 | C14 | H3 | 1.7° | 0.3° |
| H3 | C14 | C15 | H4 | 1.9° | 0.2° |
| H6 | C22 | C4 | H7 | 0.5° | 0.0° |
| H10 | N20 | N21 | H11 | 0.0° | 124.0° |
| H10 | N20 | N21 | H12 | 120.0° | 0.0° |
