4PY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C9 | doub | 1.34Å | 1.43Å | |
| C4 | C1 | sing | 1.44Å | 1.41Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | N7 | doub | 1.30Å | 1.37Å | |
| C5 | C2 | sing | 1.47Å | 1.42Å | |
| C5 | H5 | sing | 1.10Å | 1.08Å | |
| C6 | C2 | sing | 1.47Å | 1.53Å | |
| C6 | C10 | sing | 1.55Å | 1.57Å | |
| C6 | H61 | sing | 1.10Å | 1.10Å | |
| C6 | H62 | sing | 1.10Å | 1.10Å | |
| C8 | C11 | sing | 1.52Å | 1.43Å | |
| C8 | C3 | doub | 1.34Å | 1.40Å | |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C10 | C12 | sing | 1.53Å | 1.56Å | |
| C10 | N13 | sing | 1.47Å | 1.47Å | |
| C10 | H10 | sing | 1.10Å | 1.10Å | |
| C15 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C15 | O14 | sing | 1.37Å | 1.41Å | |
| C17 | N19 | sing | 1.35Å | 1.36Å | Aromatic |
| C17 | H17 | sing | 1.09Å | 1.08Å | |
| C20 | N23 | doub | 1.29Å | 1.41Å | |
| C20 | C18 | sing | 1.49Å | 1.51Å | |
| C20 | C22 | sing | 1.49Å | 1.43Å | |
| C21 | N19 | doub | 1.35Å | 1.37Å | Aromatic |
| C21 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C22 | C24 | doub | 1.32Å | 1.40Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C26 | sing | 1.44Å | 1.46Å | |
| C24 | C27 | sing | 1.45Å | 1.46Å | |
| C26 | C25 | sing | 1.48Å | 1.38Å | |
| C26 | N28 | doub | 1.31Å | 1.38Å | |
| C1 | C3 | sing | 1.45Å | 1.44Å | |
| C1 | C2 | doub | 1.34Å | 1.44Å | |
| C3 | N7 | sing | 1.37Å | 1.40Å | |
| C9 | C11 | sing | 1.52Å | 1.43Å | |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C12 | O14 | sing | 1.42Å | 1.43Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| N13 | H131 | sing | 1.00Å | 1.00Å | |
| N13 | H132 | sing | 0.99Å | 1.00Å | |
| C16 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| N23 | C25 | sing | 1.46Å | 1.36Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C27 | N29 | doub | 1.30Å | 1.33Å | |
| C27 | H27 | sing | 1.10Å | 1.08Å | |
| N28 | N29 | sing | 1.46Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C4 | C1 | 120.0° | 118.4° |
| C9 | C4 | H4 | 120.0° | 121.2° |
| C4 | C9 | C11 | 119.6° | 123.4° |
| C4 | C9 | H9 | 120.2° | 119.3° |
| C1 | C4 | H4 | 120.0° | 120.4° |
| C4 | C1 | C3 | 120.3° | 121.8° |
| C4 | C1 | C2 | 132.9° | 129.0° |
| N7 | C5 | C2 | 109.5° | 116.3° |
| N7 | C5 | H5 | 125.2° | 124.3° |
| C5 | N7 | C3 | 109.7° | 103.6° |
| C2 | C5 | H5 | 125.2° | 119.5° |
| C5 | C2 | C6 | 126.5° | 124.5° |
| C5 | C2 | C1 | 106.7° | 101.0° |
| C2 | C6 | C10 | 114.1° | 114.7° |
| C2 | C6 | H61 | 107.9° | 108.1° |
| C2 | C6 | H62 | 106.9° | 109.6° |
| C6 | C2 | C1 | 126.9° | 134.4° |
| C10 | C6 | H61 | 107.9° | 109.0° |
| C10 | C6 | H62 | 106.9° | 109.1° |
| C6 | C10 | C12 | 118.4° | 113.1° |
| C6 | C10 | N13 | 108.9° | 109.1° |
| C6 | C10 | H10 | 103.2° | 108.5° |
| H61 | C6 | H62 | 113.2° | 106.0° |
| C11 | C8 | C3 | 120.4° | 121.1° |
| C11 | C8 | H8 | 119.8° | 118.3° |
| C8 | C11 | C9 | 120.1° | 114.4° |
| C8 | C11 | H111 | 106.1° | 108.7° |
| C8 | C11 | H112 | 103.6° | 108.6° |
| C3 | C8 | H8 | 119.8° | 120.6° |
| C8 | C3 | C1 | 119.7° | 120.9° |
| C8 | C3 | N7 | 133.1° | 129.2° |
| C12 | C10 | N13 | 108.3° | 108.3° |
| C12 | C10 | H10 | 103.9° | 109.2° |
| C10 | C12 | O14 | 107.6° | 110.5° |
| C10 | C12 | H121 | 110.1° | 111.3° |
| C10 | C12 | H122 | 110.5° | 110.6° |
| N13 | C10 | H10 | 114.3° | 108.7° |
| C10 | N13 | H131 | 109.5° | 117.8° |
| C10 | N13 | H132 | 109.5° | 117.8° |
| C17 | C15 | C16 | 117.6° | 118.9° |
| C17 | C15 | O14 | 119.1° | 120.6° |
| C15 | C17 | N19 | 122.1° | 123.6° |
| C15 | C17 | H17 | 118.9° | 121.5° |
| C16 | C15 | O14 | 123.3° | 120.5° |
| C15 | C16 | C18 | 120.8° | 119.2° |
| C15 | C16 | H16 | 119.6° | 120.4° |
| C15 | O14 | C12 | 121.1° | 116.8° |
| N19 | C17 | H17 | 119.0° | 114.9° |
| C17 | N19 | C21 | 119.7° | 116.4° |
| N23 | C20 | C18 | 118.5° | 118.2° |
| N23 | C20 | C22 | 117.6° | 126.1° |
| C20 | N23 | C25 | 123.7° | 122.0° |
| C18 | C20 | C22 | 123.9° | 115.7° |
| C20 | C18 | C21 | 120.4° | 121.1° |
| C20 | C18 | C16 | 123.0° | 121.1° |
| C20 | C22 | C24 | 119.9° | 114.9° |
| C20 | C22 | H22 | 120.1° | 121.2° |
| N19 | C21 | C18 | 123.1° | 124.1° |
| N19 | C21 | H21 | 118.5° | 114.7° |
| C18 | C21 | H21 | 118.4° | 121.2° |
| C21 | C18 | C16 | 116.6° | 117.9° |
| C24 | C22 | H22 | 120.0° | 123.9° |
| C22 | C24 | C26 | 119.9° | 122.5° |
| C22 | C24 | C27 | 132.6° | 134.9° |
| C26 | C24 | C27 | 107.5° | 102.6° |
| C24 | C26 | C25 | 119.4° | 122.0° |
| C24 | C26 | N28 | 103.3° | 111.1° |
| C24 | C27 | N29 | 105.6° | 111.0° |
| C24 | C27 | H27 | 127.2° | 122.1° |
| C25 | C26 | N28 | 137.3° | 126.8° |
| C26 | C25 | N23 | 119.7° | 112.4° |
| C26 | C25 | H251 | 106.2° | 108.7° |
| C26 | C25 | H252 | 103.8° | 108.6° |
| C26 | N28 | N29 | 112.2° | 107.4° |
| C3 | C1 | C2 | 106.9° | 109.3° |
| C1 | C3 | N7 | 107.2° | 109.9° |
| C11 | C9 | H9 | 120.2° | 117.3° |
| C9 | C11 | H111 | 106.1° | 108.6° |
| C9 | C11 | H112 | 103.6° | 108.6° |
| H111 | C11 | H112 | 118.2° | 107.7° |
| O14 | C12 | H121 | 110.1° | 108.7° |
| O14 | C12 | H122 | 110.5° | 107.2° |
| H121 | C12 | H122 | 108.0° | 108.3° |
| H131 | N13 | H132 | 109.4° | 122.9° |
| C18 | C16 | H16 | 119.6° | 120.3° |
| N23 | C25 | H251 | 106.2° | 109.3° |
| N23 | C25 | H252 | 103.8° | 109.4° |
| H251 | C25 | H252 | 117.9° | 108.2° |
| N29 | C27 | H27 | 127.2° | 126.9° |
| C27 | N29 | N28 | 111.3° | 107.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C4 | C1 | H4 | 180.0° | 179.9° |
| C4 | C9 | C11 | C8 | 0.0° | 0.1° |
| C9 | C4 | C1 | C3 | 0.2° | 0.1° |
| C9 | C4 | C1 | C2 | 180.0° | 180.0° |
| C4 | C9 | C11 | H9 | 180.0° | 179.9° |
| C4 | C9 | C11 | H111 | 120.1° | 121.6° |
| C4 | C9 | C11 | H112 | 114.7° | 121.5° |
| C4 | C1 | C2 | C5 | 179.9° | 180.0° |
| C4 | C1 | C2 | C6 | 0.4° | 0.1° |
| C4 | C1 | C3 | C8 | 0.1° | 0.0° |
| C4 | C1 | C3 | C2 | 179.8° | 179.9° |
| C4 | C1 | C3 | N7 | 180.0° | 180.0° |
| C1 | C4 | C9 | C11 | 0.1° | 0.1° |
| C1 | C4 | C9 | H9 | 179.9° | 180.0° |
| H4 | C4 | C1 | C3 | 179.8° | 179.9° |
| H4 | C4 | C1 | C2 | 0.0° | 0.1° |
| H4 | C4 | C9 | C11 | 179.9° | 180.0° |
| H4 | C4 | C9 | H9 | 0.1° | 0.1° |
| N7 | C5 | C2 | H5 | 180.0° | 179.9° |
| N7 | C5 | C2 | C6 | 179.5° | 180.0° |
| C5 | N7 | C3 | C8 | 180.0° | 180.0° |
| C5 | N7 | C3 | C1 | 0.1° | 0.0° |
| N7 | C5 | C2 | C1 | 0.0° | 0.0° |
| C5 | C2 | C6 | C1 | 179.4° | 179.9° |
| C5 | C2 | C6 | C10 | 73.4° | 58.2° |
| C5 | C2 | C6 | H61 | 46.5° | 180.0° |
| C5 | C2 | C6 | H62 | 168.6° | 65.0° |
| C5 | C2 | C1 | C3 | 0.1° | 0.0° |
| C2 | C5 | N7 | C3 | 0.1° | 0.0° |
| H5 | C5 | C2 | C6 | 0.5° | 0.1° |
| H5 | C5 | C2 | C1 | 180.0° | 179.9° |
| H5 | C5 | N7 | C3 | 179.9° | 179.9° |
| C2 | C6 | C10 | H61 | 120.0° | 121.3° |
| C2 | C6 | C10 | H62 | 117.9° | 123.4° |
| C2 | C6 | H61 | H62 | 118.1° | 117.5° |
| C2 | C6 | C10 | C12 | 66.2° | 61.3° |
| C2 | C6 | C10 | N13 | 57.9° | 178.2° |
| C2 | C6 | C10 | H10 | 179.8° | 60.0° |
| C6 | C2 | C1 | C3 | 179.4° | 180.0° |
| C10 | C6 | H61 | H62 | 118.1° | 117.3° |
| C6 | C10 | C12 | N13 | 124.4° | 121.0° |
| C6 | C10 | C12 | H10 | 113.6° | 120.9° |
| C6 | C10 | N13 | H10 | 114.8° | 118.1° |
| C10 | C6 | C2 | C1 | 106.0° | 121.9° |
| C6 | C10 | C12 | O14 | 57.7° | 60.8° |
| C6 | C10 | C12 | H121 | 62.3° | 60.1° |
| C6 | C10 | C12 | H122 | 178.4° | 179.4° |
| C6 | C10 | N13 | H131 | 60.6° | 4.3° |
| C6 | C10 | N13 | H132 | 59.5° | 170.9° |
| H61 | C6 | C10 | C12 | 173.8° | 60.0° |
| H61 | C6 | C10 | N13 | 62.1° | 60.5° |
| H61 | C6 | C10 | H10 | 59.8° | 178.7° |
| H61 | C6 | C2 | C1 | 134.0° | 0.1° |
| H62 | C6 | C10 | C12 | 51.7° | 175.3° |
| H62 | C6 | C10 | N13 | 175.9° | 54.8° |
| H62 | C6 | C10 | H10 | 62.3° | 63.4° |
| H62 | C6 | C2 | C1 | 12.0° | 115.0° |
| C11 | C8 | C3 | H8 | 180.0° | 179.9° |
| C11 | C8 | C3 | C1 | 0.0° | 0.0° |
| C11 | C8 | C3 | N7 | 179.9° | 180.0° |
| C8 | C11 | C9 | H111 | 120.0° | 121.6° |
| C8 | C11 | C9 | H112 | 114.8° | 121.6° |
| C8 | C11 | C9 | H9 | 180.0° | 180.0° |
| C8 | C11 | H111 | H112 | 115.6° | 117.5° |
| C8 | C3 | C1 | N7 | 179.9° | 180.0° |
| C8 | C3 | C1 | C2 | 180.0° | 180.0° |
| C3 | C8 | C11 | C9 | 0.0° | 0.0° |
| C3 | C8 | C11 | H111 | 120.0° | 121.5° |
| C3 | C8 | C11 | H112 | 114.8° | 121.5° |
| H8 | C8 | C3 | C1 | 179.9° | 179.9° |
| H8 | C8 | C3 | N7 | 0.1° | 0.1° |
| H8 | C8 | C11 | C9 | 180.0° | 179.9° |
| H8 | C8 | C11 | H111 | 60.0° | 58.4° |
| H8 | C8 | C11 | H112 | 65.2° | 58.6° |
| C12 | C10 | N13 | H10 | 115.2° | 118.5° |
| C10 | C12 | O14 | C15 | 179.4° | 152.4° |
| C10 | C12 | O14 | H121 | 120.0° | 122.4° |
| C10 | C12 | O14 | H122 | 120.8° | 120.6° |
| C10 | C12 | H121 | H122 | 120.7° | 121.9° |
| C12 | C10 | N13 | H131 | 69.4° | 119.1° |
| C12 | C10 | N13 | H132 | 170.6° | 47.5° |
| N13 | C10 | C12 | O14 | 66.8° | 60.2° |
| N13 | C10 | C12 | H121 | 173.2° | 179.0° |
| N13 | C10 | C12 | H122 | 54.0° | 58.4° |
| C10 | N13 | H131 | H132 | 120.0° | 165.8° |
| H10 | C10 | C12 | O14 | 171.3° | 178.3° |
| H10 | C10 | C12 | H121 | 51.3° | 60.8° |
| H10 | C10 | C12 | H122 | 67.9° | 59.7° |
| H10 | C10 | N13 | H131 | 175.4° | 122.4° |
| H10 | C10 | N13 | H132 | 55.4° | 71.0° |
| C17 | C15 | C16 | O14 | 179.9° | 180.0° |
| C15 | C17 | N19 | H17 | 180.0° | 179.9° |
| C15 | C17 | N19 | C21 | 0.1° | 0.0° |
| C17 | C15 | O14 | C12 | 179.4° | 30.0° |
| C17 | C15 | C16 | C18 | 0.2° | 0.0° |
| C17 | C15 | C16 | H16 | 179.8° | 179.9° |
| C16 | C15 | C17 | N19 | 0.2° | 0.0° |
| C16 | C15 | C17 | H17 | 179.8° | 179.9° |
| C15 | C16 | C18 | C20 | 179.8° | 179.9° |
| C15 | C16 | C18 | C21 | 0.1° | 0.0° |
| C16 | C15 | O14 | C12 | 0.4° | 150.0° |
| C15 | C16 | C18 | H16 | 180.0° | 179.9° |
| O14 | C15 | C17 | N19 | 179.7° | 180.0° |
| O14 | C15 | C17 | H17 | 0.3° | 0.0° |
| C15 | O14 | C12 | H121 | 59.4° | 30.0° |
| C15 | O14 | C12 | H122 | 59.8° | 86.9° |
| O14 | C15 | C16 | C18 | 179.7° | 180.0° |
| O14 | C15 | C16 | H16 | 0.3° | 0.1° |
| C17 | N19 | C21 | C18 | 0.0° | 0.0° |
| C17 | N19 | C21 | H21 | 180.0° | 180.0° |
| H17 | C17 | N19 | C21 | 179.9° | 180.0° |
| N23 | C20 | C18 | C22 | 179.8° | 179.3° |
| N23 | C20 | C18 | C21 | 12.9° | 30.8° |
| N23 | C20 | C22 | C24 | 0.1° | 1.0° |
| N23 | C20 | C22 | H22 | 179.9° | 179.2° |
| C20 | N23 | C25 | C26 | 0.0° | 0.2° |
| N23 | C20 | C18 | C16 | 166.8° | 149.3° |
| C20 | N23 | C25 | H251 | 120.1° | 120.6° |
| C20 | N23 | C25 | H252 | 115.0° | 121.0° |
| C20 | C18 | C21 | N19 | 179.8° | 179.9° |
| C20 | C18 | C21 | C16 | 179.7° | 179.9° |
| C20 | C18 | C21 | H21 | 0.2° | 0.1° |
| C18 | C20 | C22 | C24 | 179.7° | 179.8° |
| C18 | C20 | C22 | H22 | 0.3° | 0.0° |
| C20 | C18 | C16 | H16 | 0.2° | 0.2° |
| C18 | C20 | N23 | C25 | 179.6° | 179.9° |
| C22 | C20 | C18 | C21 | 167.3° | 149.9° |
| C20 | C22 | C24 | H22 | 180.0° | 179.8° |
| C20 | C22 | C24 | C26 | 0.0° | 0.4° |
| C20 | C22 | C24 | C27 | 179.9° | 180.0° |
| C22 | C20 | C18 | C16 | 13.0° | 30.0° |
| C22 | C20 | N23 | C25 | 0.2° | 0.9° |
| N19 | C21 | C18 | H21 | 180.0° | 180.0° |
| N19 | C21 | C18 | C16 | 0.1° | 0.0° |
| C21 | C18 | C16 | H16 | 179.9° | 179.9° |
| H21 | C21 | C18 | C16 | 179.9° | 180.0° |
| C22 | C24 | C26 | C27 | 179.9° | 179.7° |
| C22 | C24 | C26 | C25 | 0.1° | 0.2° |
| C22 | C24 | C26 | N28 | 179.9° | 179.9° |
| C22 | C24 | C27 | N29 | 179.9° | 179.9° |
| C22 | C24 | C27 | H27 | 0.1° | 0.3° |
| H22 | C22 | C24 | C26 | 180.0° | 179.8° |
| H22 | C22 | C24 | C27 | 0.1° | 0.3° |
| C24 | C26 | C25 | N28 | 180.0° | 179.6° |
| C24 | C26 | C25 | N23 | 0.1° | 0.3° |
| C24 | C26 | C25 | H251 | 119.9° | 121.5° |
| C24 | C26 | C25 | H252 | 115.1° | 120.9° |
| C26 | C24 | C27 | N29 | 0.0° | 0.2° |
| C26 | C24 | C27 | H27 | 179.9° | 179.9° |
| C24 | C26 | N28 | N29 | 0.1° | 0.1° |
| C27 | C24 | C26 | C25 | 179.9° | 179.5° |
| C27 | C24 | C26 | N28 | 0.1° | 0.2° |
| C24 | C27 | N29 | H27 | 180.0° | 179.8° |
| C24 | C27 | N29 | N28 | 0.0° | 0.2° |
| C26 | C25 | N23 | H251 | 120.0° | 120.8° |
| C26 | C25 | N23 | H252 | 115.0° | 120.8° |
| C26 | C25 | H251 | H252 | 115.8° | 117.8° |
| C25 | C26 | N28 | N29 | 179.9° | 179.6° |
| N28 | C26 | C25 | N23 | 179.9° | 179.9° |
| N28 | C26 | C25 | H251 | 60.1° | 58.8° |
| N28 | C26 | C25 | H252 | 64.9° | 58.7° |
| C26 | N28 | N29 | C27 | 0.0° | 0.1° |
| C2 | C1 | C3 | N7 | 0.2° | 0.0° |
| C9 | C11 | H111 | H112 | 115.7° | 117.4° |
| H9 | C9 | C11 | H111 | 59.9° | 58.4° |
| H9 | C9 | C11 | H112 | 65.2° | 58.5° |
| O14 | C12 | H121 | H122 | 120.7° | 116.2° |
| N23 | C25 | H251 | H252 | 115.8° | 119.1° |
| H27 | C27 | N29 | N28 | 180.0° | 180.0° |
