POY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.45Å | |
| N1 | C6 | sing | 1.34Å | 1.39Å | |
| N1 | C10 | sing | 1.46Å | 1.52Å | |
| C2 | C3 | sing | 1.41Å | 1.43Å | |
| C2 | O17 | doub | 1.22Å | 1.24Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | N5 | sing | 1.39Å | 1.39Å | |
| C4 | N9 | sing | 1.33Å | 1.34Å | Aromatic |
| N5 | C6 | sing | 1.35Å | 1.41Å | |
| N5 | C19 | sing | 1.47Å | 1.47Å | |
| C6 | O18 | doub | 1.22Å | 1.23Å | |
| N7 | C8 | sing | 1.35Å | 1.34Å | Aromatic |
| N7 | C20 | sing | 1.46Å | 1.47Å | |
| C8 | N9 | doub | 1.31Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.58Å | |
| C11 | C12 | sing | 1.53Å | 1.57Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.56Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | O16 | doub | 1.21Å | 1.21Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 118.3° | 121.0° |
| C2 | N1 | C10 | 123.4° | 119.6° |
| N1 | C2 | C3 | 119.9° | 119.3° |
| N1 | C2 | O17 | 119.3° | 120.4° |
| C6 | N1 | C10 | 118.3° | 119.5° |
| N1 | C6 | N5 | 121.3° | 121.7° |
| N1 | C6 | O18 | 117.9° | 119.2° |
| N1 | C10 | C11 | 115.5° | 109.4° |
| N1 | C10 | H10 | 107.5° | 109.6° |
| N1 | C10 | H10A | 107.5° | 109.5° |
| C3 | C2 | O17 | 120.8° | 120.4° |
| C2 | C3 | C4 | 119.7° | 119.1° |
| C2 | C3 | N7 | 137.1° | 134.6° |
| C4 | C3 | N7 | 103.1° | 106.2° |
| C3 | C4 | N5 | 119.9° | 118.8° |
| C3 | C4 | N9 | 109.6° | 107.3° |
| C3 | N7 | C8 | 111.4° | 107.0° |
| C3 | N7 | C20 | 127.7° | 126.5° |
| N5 | C4 | N9 | 130.5° | 133.9° |
| C4 | N5 | C6 | 121.0° | 120.1° |
| C4 | N5 | C19 | 116.7° | 119.9° |
| C4 | N9 | C8 | 108.0° | 109.8° |
| C6 | N5 | C19 | 122.3° | 119.9° |
| N5 | C6 | O18 | 120.8° | 119.2° |
| N5 | C19 | H19 | 109.5° | 109.5° |
| N5 | C19 | H19A | 109.5° | 109.5° |
| N5 | C19 | H19B | 109.4° | 109.5° |
| C8 | N7 | C20 | 120.9° | 126.5° |
| N7 | C8 | N9 | 107.8° | 109.7° |
| N7 | C8 | H8 | 126.1° | 125.1° |
| N7 | C20 | C21 | 107.5° | 109.4° |
| N7 | C20 | H20 | 110.1° | 109.5° |
| N7 | C20 | H20A | 110.1° | 109.5° |
| N9 | C8 | H8 | 126.1° | 125.2° |
| C10 | C11 | C12 | 116.8° | 109.5° |
| C11 | C10 | H10 | 107.5° | 109.5° |
| C11 | C10 | H10A | 107.5° | 109.4° |
| C10 | C11 | H11 | 107.1° | 109.5° |
| C10 | C11 | H11A | 107.1° | 109.5° |
| C11 | C12 | C13 | 107.5° | 109.5° |
| C12 | C11 | H11 | 107.1° | 109.4° |
| C12 | C11 | H11A | 107.1° | 109.5° |
| C11 | C12 | H12 | 110.1° | 109.4° |
| C11 | C12 | H12A | 110.2° | 109.5° |
| C12 | C13 | C14 | 116.3° | 109.5° |
| C13 | C12 | H12 | 110.1° | 109.5° |
| C13 | C12 | H12A | 110.1° | 109.5° |
| C12 | C13 | H13 | 107.2° | 109.5° |
| C12 | C13 | H13A | 107.3° | 109.5° |
| C13 | C14 | C15 | 120.4° | 120.0° |
| C13 | C14 | O16 | 121.8° | 120.0° |
| C14 | C13 | H13 | 107.3° | 109.4° |
| C14 | C13 | H13A | 107.3° | 109.5° |
| C15 | C14 | O16 | 117.6° | 120.0° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H15A | 109.5° | 109.5° |
| C14 | C15 | H15B | 109.5° | 109.5° |
| C20 | C21 | C22 | 111.6° | 109.5° |
| C21 | C20 | H20 | 110.1° | 109.4° |
| C21 | C20 | H20A | 110.1° | 109.5° |
| C20 | C21 | H21 | 108.8° | 109.4° |
| C20 | C21 | H21A | 108.8° | 109.5° |
| C22 | C21 | H21 | 108.7° | 109.5° |
| C22 | C21 | H21A | 108.8° | 109.5° |
| C21 | C22 | H22 | 109.5° | 109.4° |
| C21 | C22 | H22A | 109.5° | 109.4° |
| C21 | C22 | H22B | 109.4° | 109.5° |
| H10 | C10 | H10A | 111.3° | 109.4° |
| H11 | C11 | H11A | 111.7° | 109.5° |
| H12 | C12 | H12A | 108.8° | 109.5° |
| H13 | C13 | H13A | 111.6° | 109.5° |
| H15 | C15 | H15A | 109.4° | 109.4° |
| H15 | C15 | H15B | 109.5° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| H20 | C20 | H20A | 108.8° | 109.5° |
| H21 | C21 | H21A | 110.2° | 109.5° |
| H22 | C22 | H22A | 109.5° | 109.6° |
| H22 | C22 | H22B | 109.5° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | C10 | 179.8° | 179.7° |
| N1 | C2 | C3 | O17 | 179.8° | 180.0° |
| N1 | C2 | C3 | C4 | 0.0° | 0.0° |
| N1 | C2 | C3 | N7 | 179.6° | 179.9° |
| C2 | N1 | C6 | N5 | 0.7° | 0.0° |
| C2 | N1 | C6 | O18 | 179.5° | 180.0° |
| C2 | N1 | C10 | C11 | 173.6° | 90.0° |
| C2 | N1 | C10 | H10 | 53.5° | 150.0° |
| C2 | N1 | C10 | H10A | 66.4° | 30.0° |
| C6 | N1 | C2 | C3 | 0.4° | 0.0° |
| C6 | N1 | C2 | O17 | 179.4° | 180.0° |
| N1 | C6 | N5 | C4 | 0.5° | 0.0° |
| N1 | C6 | N5 | O18 | 179.8° | 180.0° |
| N1 | C6 | N5 | C19 | 179.2° | 180.0° |
| C6 | N1 | C10 | C11 | 6.2° | 90.3° |
| C6 | N1 | C10 | H10 | 126.2° | 29.7° |
| C6 | N1 | C10 | H10A | 113.8° | 149.7° |
| C10 | N1 | C2 | C3 | 179.3° | 179.7° |
| C10 | N1 | C2 | O17 | 0.9° | 0.3° |
| C10 | N1 | C6 | N5 | 179.1° | 179.7° |
| C10 | N1 | C6 | O18 | 0.8° | 0.3° |
| N1 | C10 | C11 | H10 | 120.0° | 120.1° |
| N1 | C10 | C11 | H10A | 120.0° | 120.0° |
| N1 | C10 | C11 | C12 | 169.6° | 180.0° |
| N1 | C10 | H10 | H10A | 117.5° | 120.0° |
| N1 | C10 | C11 | H11 | 70.4° | 60.0° |
| N1 | C10 | C11 | H11A | 49.6° | 60.0° |
| C2 | C3 | C4 | N7 | 179.7° | 180.0° |
| C2 | C3 | C4 | N5 | 0.2° | 0.0° |
| C2 | C3 | C4 | N9 | 179.9° | 180.0° |
| C2 | C3 | N7 | C8 | 179.8° | 180.0° |
| C2 | C3 | N7 | C20 | 0.5° | 0.1° |
| O17 | C2 | C3 | C4 | 179.8° | 180.0° |
| O17 | C2 | C3 | N7 | 0.6° | 0.1° |
| C3 | C4 | N5 | N9 | 179.6° | 180.0° |
| C3 | C4 | N5 | C6 | 0.0° | 0.0° |
| C3 | C4 | N5 | C19 | 178.8° | 180.0° |
| C4 | C3 | N7 | C8 | 0.5° | 0.0° |
| C4 | C3 | N7 | C20 | 179.9° | 179.9° |
| C3 | C4 | N9 | C8 | 0.1° | 0.0° |
| N7 | C3 | C4 | N5 | 179.9° | 180.0° |
| N7 | C3 | C4 | N9 | 0.4° | 0.0° |
| C3 | N7 | C8 | C20 | 179.4° | 179.9° |
| C3 | N7 | C8 | N9 | 0.5° | 0.0° |
| C3 | N7 | C20 | C21 | 140.4° | 85.1° |
| C3 | N7 | C8 | H8 | 179.5° | 179.9° |
| C3 | N7 | C20 | H20 | 20.4° | 155.0° |
| C3 | N7 | C20 | H20A | 99.6° | 34.9° |
| C4 | N5 | C6 | C19 | 178.8° | 180.0° |
| C4 | N5 | C6 | O18 | 179.7° | 180.0° |
| N5 | C4 | N9 | C8 | 179.7° | 180.0° |
| C4 | N5 | C19 | H19 | 180.0° | 90.0° |
| C4 | N5 | C19 | H19A | 60.0° | 150.0° |
| C4 | N5 | C19 | H19B | 60.0° | 30.0° |
| N9 | C4 | N5 | C6 | 179.6° | 180.0° |
| N9 | C4 | N5 | C19 | 0.8° | 0.0° |
| C4 | N9 | C8 | N7 | 0.3° | 0.0° |
| C4 | N9 | C8 | H8 | 179.7° | 179.9° |
| C6 | N5 | C19 | H19 | 1.2° | 90.0° |
| C6 | N5 | C19 | H19A | 118.8° | 30.0° |
| C6 | N5 | C19 | H19B | 121.2° | 150.0° |
| C19 | N5 | C6 | O18 | 0.9° | 0.0° |
| N5 | C19 | H19 | H19A | 120.0° | 120.0° |
| N5 | C19 | H19 | H19B | 120.0° | 120.0° |
| N5 | C19 | H19A | H19B | 120.0° | 120.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| C8 | N7 | C20 | C21 | 38.9° | 95.1° |
| C8 | N7 | C20 | H20 | 158.9° | 24.9° |
| C8 | N7 | C20 | H20A | 81.1° | 144.9° |
| C20 | N7 | C8 | N9 | 179.9° | 179.9° |
| N7 | C20 | C21 | H20 | 120.0° | 120.0° |
| N7 | C20 | C21 | H20A | 120.0° | 120.1° |
| N7 | C20 | C21 | C22 | 79.1° | 180.0° |
| C20 | N7 | C8 | H8 | 0.1° | 0.0° |
| N7 | C20 | H20 | H20A | 120.8° | 120.1° |
| N7 | C20 | C21 | H21 | 40.9° | 60.0° |
| N7 | C20 | C21 | H21A | 160.9° | 60.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C10 | C11 | C12 | C13 | 151.3° | 180.0° |
| C11 | C10 | H10 | H10A | 117.5° | 119.9° |
| C10 | C11 | H11 | H11A | 117.0° | 120.0° |
| C10 | C11 | C12 | H12 | 88.8° | 60.0° |
| C10 | C11 | C12 | H12A | 31.3° | 60.0° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 120.0° | 120.0° |
| C11 | C12 | C13 | C14 | 167.6° | 180.0° |
| C12 | C11 | C10 | H10 | 49.6° | 59.9° |
| C12 | C11 | C10 | H10A | 70.4° | 60.0° |
| C12 | C11 | H11 | H11A | 117.0° | 120.0° |
| C11 | C12 | H12 | H12A | 120.8° | 120.0° |
| C11 | C12 | C13 | H13 | 47.6° | 60.0° |
| C11 | C12 | C13 | H13A | 72.4° | 60.0° |
| C12 | C13 | C14 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13A | 120.0° | 120.0° |
| C12 | C13 | C14 | C15 | 153.8° | 180.0° |
| C12 | C13 | C14 | O16 | 20.3° | 0.0° |
| C13 | C12 | C11 | H11 | 31.2° | 60.0° |
| C13 | C12 | C11 | H11A | 88.7° | 60.0° |
| C13 | C12 | H12 | H12A | 120.8° | 120.0° |
| C12 | C13 | H13 | H13A | 117.2° | 120.0° |
| C13 | C14 | C15 | O16 | 174.3° | 180.0° |
| C14 | C13 | C12 | H12 | 72.4° | 60.0° |
| C14 | C13 | C12 | H12A | 47.6° | 60.0° |
| C14 | C13 | H13 | H13A | 117.2° | 120.0° |
| C13 | C14 | C15 | H15 | 174.3° | 60.0° |
| C13 | C14 | C15 | H15A | 65.7° | 180.0° |
| C13 | C14 | C15 | H15B | 54.3° | 60.0° |
| C15 | C14 | C13 | H13 | 86.2° | 60.0° |
| C15 | C14 | C13 | H13A | 33.8° | 60.0° |
| C14 | C15 | H15 | H15A | 120.0° | 120.1° |
| C14 | C15 | H15 | H15B | 120.0° | 120.0° |
| C14 | C15 | H15A | H15B | 120.0° | 120.0° |
| O16 | C14 | C13 | H13 | 99.7° | 120.0° |
| O16 | C14 | C13 | H13A | 140.3° | 120.0° |
| O16 | C14 | C15 | H15 | 0.0° | 120.0° |
| O16 | C14 | C15 | H15A | 120.0° | 0.0° |
| O16 | C14 | C15 | H15B | 120.0° | 120.0° |
| C20 | C21 | C22 | H21 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21A | 120.0° | 120.0° |
| C21 | C20 | H20 | H20A | 120.8° | 120.0° |
| C20 | C21 | H21 | H21A | 119.1° | 120.0° |
| C20 | C21 | C22 | H22 | 180.0° | 60.0° |
| C20 | C21 | C22 | H22A | 60.0° | 60.1° |
| C20 | C21 | C22 | H22B | 60.0° | 180.0° |
| C22 | C21 | C20 | H20 | 160.9° | 60.0° |
| C22 | C21 | C20 | H20A | 40.9° | 60.0° |
| C22 | C21 | H21 | H21A | 119.1° | 120.0° |
| C21 | C22 | H22 | H22A | 120.0° | 120.0° |
| C21 | C22 | H22 | H22B | 120.0° | 120.0° |
| C21 | C22 | H22A | H22B | 120.0° | 119.9° |
| H10 | C10 | C11 | H11 | 169.6° | 179.9° |
| H10 | C10 | C11 | H11A | 70.4° | 60.1° |
| H10A | C10 | C11 | H11 | 49.6° | 60.0° |
| H10A | C10 | C11 | H11A | 169.6° | 180.0° |
| H11 | C11 | C12 | H12 | 151.2° | 180.0° |
| H11 | C11 | C12 | H12A | 88.7° | 60.0° |
| H11A | C11 | C12 | H12 | 31.2° | 60.0° |
| H11A | C11 | C12 | H12A | 151.3° | 180.0° |
| H12 | C12 | C13 | H13 | 167.6° | 180.0° |
| H12 | C12 | C13 | H13A | 47.6° | 60.0° |
| H12A | C12 | C13 | H13 | 72.4° | 60.0° |
| H12A | C12 | C13 | H13A | 167.6° | 180.0° |
| H15 | C15 | H15A | H15B | 120.0° | 119.9° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
| H20 | C20 | C21 | H21 | 79.1° | 180.0° |
| H20 | C20 | C21 | H21A | 40.9° | 60.0° |
| H20A | C20 | C21 | H21 | 160.9° | 60.0° |
| H20A | C20 | C21 | H21A | 79.1° | 180.0° |
| H21 | C21 | C22 | H22 | 60.0° | 180.0° |
| H21 | C21 | C22 | H22A | 180.0° | 59.9° |
| H21 | C21 | C22 | H22B | 60.0° | 60.0° |
| H21A | C21 | C22 | H22 | 60.0° | 60.0° |
| H21A | C21 | C22 | H22A | 60.0° | 179.9° |
| H21A | C21 | C22 | H22B | 180.0° | 60.0° |
| H22 | C22 | H22A | H22B | 120.0° | 120.1° |
