22D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBV | OAJ | doub | 1.22Å | 1.24Å | |
| CBV | CBY | sing | 1.47Å | 1.55Å | |
| N2 | C2 | sing | 1.37Å | 1.33Å | |
| CAS | CBY | doub | 1.40Å | 1.41Å | Aromatic |
| CAS | CAQ | sing | 1.37Å | 1.40Å | Aromatic |
| CBY | CAT | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.35Å | |
| N1 | C8A | sing | 1.35Å | 1.34Å | |
| C2 | N3 | sing | 1.36Å | 1.35Å | |
| CAQ | CBX | doub | 1.39Å | 1.41Å | Aromatic |
| N8 | C8A | doub | 1.33Å | 1.33Å | Aromatic |
| N8 | C7 | sing | 1.32Å | 1.31Å | Aromatic |
| C8A | C4A | sing | 1.41Å | 1.40Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.35Å | |
| CAT | CAR | doub | 1.37Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4A | C4 | sing | 1.47Å | 1.40Å | |
| C4A | N5 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | O4 | doub | 1.22Å | 1.37Å | |
| CBX | CAR | sing | 1.39Å | 1.39Å | Aromatic |
| CBX | N10 | sing | 1.39Å | 1.34Å | |
| C6 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.56Å | |
| N10 | C9 | sing | 1.47Å | 1.50Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å | |
| CAR | H8 | sing | 1.08Å | 1.08Å | |
| CAT | H9 | sing | 1.08Å | 1.08Å | |
| CAQ | H10 | sing | 1.08Å | 1.08Å | |
| CAS | H11 | sing | 1.08Å | 1.08Å | |
| CBV | OXT | sing | 1.35Å | 75.47Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAJ | CBV | CBY | 119.2° | 120.0° |
| OAJ | CBV | OXT | 127.2° | 120.0° |
| CBV | CBY | CAS | 123.7° | 120.1° |
| CBV | CBY | CAT | 116.7° | 120.1° |
| CBY | CBV | OXT | 103.2° | 120.0° |
| N2 | C2 | N1 | 119.2° | 118.5° |
| N2 | C2 | N3 | 120.0° | 118.4° |
| C2 | N2 | H2 | 120.0° | 120.0° |
| C2 | N2 | H3 | 120.0° | 120.0° |
| CBY | CAS | CAQ | 119.6° | 119.9° |
| CAS | CBY | CAT | 119.6° | 119.8° |
| CBY | CAS | H11 | 120.2° | 120.0° |
| CAS | CAQ | CBX | 120.2° | 120.1° |
| CAS | CAQ | H10 | 119.9° | 120.0° |
| CAQ | CAS | H11 | 120.2° | 120.0° |
| CBY | CAT | CAR | 120.8° | 120.0° |
| CBY | CAT | H9 | 119.6° | 120.0° |
| C2 | N1 | C8A | 120.0° | 121.8° |
| N1 | C2 | N3 | 120.8° | 123.1° |
| N1 | C8A | N8 | 118.9° | 121.5° |
| N1 | C8A | C4A | 120.8° | 119.2° |
| C2 | N3 | C4 | 121.5° | 120.4° |
| C2 | N3 | H4 | 119.2° | 119.8° |
| CAQ | CBX | CAR | 119.6° | 120.1° |
| CAQ | CBX | N10 | 122.2° | 120.0° |
| CBX | CAQ | H10 | 119.9° | 119.9° |
| C8A | N8 | C7 | 118.4° | 119.6° |
| N8 | C8A | C4A | 120.3° | 119.4° |
| N8 | C7 | C6 | 123.9° | 120.7° |
| N8 | C7 | H1 | 118.0° | 119.6° |
| C8A | C4A | C4 | 118.0° | 118.0° |
| C8A | C4A | N5 | 120.2° | 120.1° |
| N3 | C4 | C4A | 118.9° | 117.5° |
| N3 | C4 | O4 | 119.8° | 121.3° |
| C4 | N3 | H4 | 119.2° | 119.8° |
| CAT | CAR | CBX | 120.2° | 120.1° |
| CAT | CAR | H8 | 119.9° | 120.0° |
| CAR | CAT | H9 | 119.6° | 120.0° |
| C7 | C6 | N5 | 117.6° | 120.5° |
| C7 | C6 | C9 | 121.0° | 119.7° |
| C6 | C7 | H1 | 118.1° | 119.7° |
| C4 | C4A | N5 | 121.8° | 121.8° |
| C4A | C4 | O4 | 121.4° | 121.3° |
| C4A | N5 | C6 | 119.6° | 119.7° |
| CAR | CBX | N10 | 118.1° | 120.0° |
| CBX | CAR | H8 | 119.9° | 119.9° |
| CBX | N10 | C9 | 120.4° | 120.0° |
| CBX | N10 | H7 | 106.7° | 120.0° |
| N5 | C6 | C9 | 121.4° | 119.8° |
| C6 | C9 | N10 | 114.7° | 109.5° |
| C6 | C9 | H5 | 108.2° | 109.4° |
| C6 | C9 | H6 | 108.2° | 109.5° |
| N10 | C9 | H5 | 108.1° | 109.5° |
| N10 | C9 | H6 | 108.1° | 109.4° |
| C9 | N10 | H7 | 106.7° | 120.0° |
| H2 | N2 | H3 | 120.0° | 120.0° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| CBV | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAJ | CBV | CBY | OXT | 147.5° | 180.0° |
| OAJ | CBV | CBY | CAS | 176.3° | 0.0° |
| OAJ | CBV | CBY | CAT | 3.3° | 179.1° |
| OAJ | CBV | OXT | HXT | 90.0° | 0.0° |
| CBV | CBY | CAS | CAT | 179.7° | 179.1° |
| CBV | CBY | CAS | CAQ | 179.7° | 180.0° |
| CBV | CBY | CAT | CAR | 179.8° | 179.7° |
| CBV | CBY | CAT | H9 | 0.2° | 0.3° |
| CBV | CBY | CAS | H11 | 0.2° | 0.9° |
| CBY | CBV | OXT | HXT | 90.0° | 180.0° |
| N2 | C2 | N1 | N3 | 179.8° | 180.0° |
| N2 | C2 | N1 | C8A | 179.9° | 180.0° |
| N2 | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | N2 | H2 | H3 | 180.0° | 180.0° |
| N2 | C2 | N3 | H4 | 0.2° | 0.0° |
| CBY | CAS | CAQ | H11 | 180.0° | 179.2° |
| CBY | CAS | CAQ | CBX | 0.0° | 0.6° |
| CAS | CBY | CAT | CAR | 0.1° | 0.5° |
| CAS | CBY | CAT | H9 | 179.9° | 179.5° |
| CBY | CAS | CAQ | H10 | 179.9° | 179.4° |
| CAS | CBY | CBV | OXT | 36.2° | 180.0° |
| CAQ | CAS | CBY | CAT | 0.1° | 0.8° |
| CAS | CAQ | CBX | H10 | 180.0° | 180.0° |
| CAS | CAQ | CBX | CAR | 0.1° | 0.0° |
| CAS | CAQ | CBX | N10 | 177.9° | 179.7° |
| CBY | CAT | CAR | H9 | 180.0° | 180.0° |
| CBY | CAT | CAR | CBX | 0.0° | 0.0° |
| CBY | CAT | CAR | H8 | 179.9° | 180.0° |
| CAT | CBY | CAS | H11 | 179.9° | 180.0° |
| CAT | CBY | CBV | OXT | 144.2° | 0.9° |
| C2 | N1 | C8A | N8 | 179.9° | 180.0° |
| C2 | N1 | C8A | C4A | 0.0° | 0.1° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| N1 | C2 | N2 | H2 | 0.0° | 0.0° |
| N1 | C2 | N2 | H3 | 180.0° | 180.0° |
| N1 | C2 | N3 | H4 | 180.0° | 179.9° |
| C8A | N1 | C2 | N3 | 0.1° | 0.0° |
| N1 | C8A | N8 | C4A | 179.9° | 179.9° |
| N1 | C8A | N8 | C7 | 179.8° | 180.0° |
| N1 | C8A | C4A | C4 | 0.1° | 0.1° |
| N1 | C8A | C4A | N5 | 180.0° | 180.0° |
| C2 | N3 | C4 | H4 | 180.0° | 180.0° |
| C2 | N3 | C4 | C4A | 0.2° | 0.0° |
| C2 | N3 | C4 | O4 | 180.0° | 180.0° |
| N3 | C2 | N2 | H2 | 179.8° | 180.0° |
| N3 | C2 | N2 | H3 | 0.2° | 0.0° |
| CAQ | CBX | CAR | CAT | 0.1° | 0.3° |
| CAQ | CBX | CAR | N10 | 177.9° | 179.7° |
| CAQ | CBX | N10 | C9 | 102.4° | 0.3° |
| CAQ | CBX | N10 | H7 | 136.0° | 179.7° |
| CAQ | CBX | CAR | H8 | 180.0° | 179.7° |
| CBX | CAQ | CAS | H11 | 180.0° | 179.7° |
| C8A | N8 | C7 | C6 | 0.6° | 0.0° |
| N8 | C8A | C4A | C4 | 179.9° | 180.0° |
| N8 | C8A | C4A | N5 | 0.1° | 0.1° |
| C8A | N8 | C7 | H1 | 179.4° | 179.6° |
| C7 | N8 | C8A | C4A | 0.1° | 0.1° |
| N8 | C7 | C6 | H1 | 180.0° | 179.7° |
| N8 | C7 | C6 | N5 | 0.8° | 0.1° |
| N8 | C7 | C6 | C9 | 180.0° | 179.8° |
| C8A | C4A | C4 | N3 | 0.2° | 0.1° |
| C8A | C4A | C4 | N5 | 179.8° | 179.9° |
| C8A | C4A | C4 | O4 | 179.9° | 179.9° |
| C8A | C4A | N5 | C6 | 0.1° | 0.1° |
| N3 | C4 | C4A | O4 | 179.8° | 180.0° |
| N3 | C4 | C4A | N5 | 179.9° | 180.0° |
| CAT | CAR | CBX | H8 | 180.0° | 180.0° |
| CAT | CAR | CBX | N10 | 178.0° | 180.0° |
| C7 | C6 | N5 | C4A | 0.5° | 0.1° |
| C7 | C6 | N5 | C9 | 179.3° | 179.8° |
| C7 | C6 | C9 | N10 | 22.9° | 95.0° |
| C7 | C6 | C9 | H5 | 143.6° | 145.0° |
| C7 | C6 | C9 | H6 | 97.9° | 25.0° |
| C4 | C4A | N5 | C6 | 179.8° | 179.9° |
| C4A | C4 | N3 | H4 | 179.9° | 179.9° |
| N5 | C4A | C4 | O4 | 0.1° | 0.0° |
| C4A | N5 | C6 | C9 | 179.7° | 179.7° |
| O4 | C4 | N3 | H4 | 0.0° | 0.1° |
| CAR | CBX | N10 | C9 | 75.4° | 180.0° |
| CAR | CBX | N10 | H7 | 46.1° | 0.0° |
| CBX | CAR | CAT | H9 | 179.9° | 180.0° |
| CAR | CBX | CAQ | H10 | 179.9° | 180.0° |
| CBX | N10 | C9 | C6 | 15.9° | 180.0° |
| CBX | N10 | C9 | H7 | 121.5° | 180.0° |
| CBX | N10 | C9 | H5 | 136.7° | 60.0° |
| CBX | N10 | C9 | H6 | 104.9° | 60.0° |
| N10 | CBX | CAR | H8 | 2.0° | 0.0° |
| N10 | CBX | CAQ | H10 | 2.1° | 0.3° |
| N5 | C6 | C9 | N10 | 157.9° | 85.2° |
| N5 | C6 | C7 | H1 | 179.3° | 179.7° |
| N5 | C6 | C9 | H5 | 37.1° | 34.8° |
| N5 | C6 | C9 | H6 | 81.4° | 154.8° |
| C6 | C9 | N10 | H5 | 120.8° | 120.0° |
| C6 | C9 | N10 | H6 | 120.8° | 120.0° |
| C9 | C6 | C7 | H1 | 0.0° | 0.1° |
| C6 | C9 | H5 | H6 | 117.6° | 120.0° |
| C6 | C9 | N10 | H7 | 137.4° | 0.0° |
| N10 | C9 | H5 | H6 | 117.6° | 120.0° |
| H5 | C9 | N10 | H7 | 101.8° | 120.0° |
| H6 | C9 | N10 | H7 | 16.6° | 120.0° |
| H8 | CAR | CAT | H9 | 0.1° | 0.0° |
| H10 | CAQ | CAS | H11 | 0.0° | 0.3° |
