4PI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C27 | sing | 1.49Å | 1.39Å | |
| C1 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C7 | N12 | sing | 1.46Å | 1.55Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C8 | C9 | sing | 1.54Å | 1.51Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C9 | C37 | sing | 1.53Å | 1.55Å | |
| C9 | H9 | sing | 1.10Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.10Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| C11 | N12 | sing | 1.47Å | 1.57Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C21 | C26 | sing | 1.39Å | 1.56Å | Aromatic |
| C21 | C37 | sing | 1.50Å | 1.72Å | |
| C21 | C22 | doub | 1.39Å | 1.14Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.44Å | Aromatic |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C24 | C25 | sing | 1.40Å | 1.45Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.44Å | Aromatic |
| C24 | H24 | sing | 1.09Å | 1.08Å | |
| C27 | H271 | sing | 1.10Å | 1.10Å | |
| C27 | H272 | sing | 1.10Å | 1.10Å | |
| C27 | H273 | sing | 1.10Å | 1.10Å | |
| C31 | O32 | doub | 1.23Å | 1.16Å | |
| C31 | C4 | sing | 1.46Å | 1.49Å | |
| C31 | N12 | sing | 1.41Å | 1.43Å | |
| C23 | H23 | sing | 1.09Å | 1.08Å | |
| C25 | C26 | doub | 1.39Å | 1.43Å | Aromatic |
| C25 | H25 | sing | 1.09Å | 1.08Å | |
| C26 | H26 | sing | 1.09Å | 1.08Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.45Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C1 | C6 | 119.5° | 120.0° |
| C27 | C1 | C2 | 119.2° | 120.0° |
| C1 | C27 | H271 | 109.5° | 110.4° |
| C1 | C27 | H272 | 109.5° | 111.3° |
| C1 | C27 | H273 | 109.5° | 111.3° |
| C6 | C1 | C2 | 121.3° | 120.0° |
| C1 | C6 | C5 | 119.5° | 120.0° |
| C1 | C6 | H6 | 120.3° | 120.5° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.5° |
| C3 | C2 | H2 | 120.1° | 119.5° |
| C2 | C3 | C4 | 119.8° | 119.8° |
| C2 | C3 | H3 | 120.1° | 119.4° |
| C4 | C3 | H3 | 120.1° | 120.8° |
| C3 | C4 | C31 | 114.5° | 119.8° |
| C3 | C4 | C5 | 120.2° | 120.4° |
| N12 | C7 | C8 | 114.9° | 110.6° |
| N12 | C7 | H71 | 107.7° | 110.9° |
| N12 | C7 | H72 | 106.4° | 107.6° |
| C7 | N12 | C11 | 110.2° | 114.3° |
| C7 | N12 | C31 | 113.0° | 119.9° |
| C8 | C7 | H71 | 107.7° | 109.5° |
| C8 | C7 | H72 | 106.5° | 110.7° |
| C7 | C8 | C9 | 113.1° | 111.4° |
| C7 | C8 | H81 | 108.3° | 109.6° |
| C7 | C8 | H82 | 107.5° | 109.2° |
| H71 | C7 | H72 | 113.8° | 107.5° |
| C9 | C8 | H81 | 108.3° | 110.0° |
| C9 | C8 | H82 | 107.5° | 109.4° |
| C8 | C9 | C10 | 109.6° | 110.4° |
| C8 | C9 | C37 | 108.1° | 110.9° |
| C8 | C9 | H9 | 111.6° | 108.5° |
| H81 | C8 | H82 | 112.3° | 107.2° |
| C10 | C9 | C37 | 113.3° | 110.8° |
| C10 | C9 | H9 | 106.3° | 108.5° |
| C9 | C10 | C11 | 112.2° | 111.1° |
| C9 | C10 | H101 | 108.6° | 109.5° |
| C9 | C10 | H102 | 108.0° | 110.0° |
| C37 | C9 | H9 | 107.9° | 107.7° |
| C9 | C37 | C21 | 118.7° | 111.7° |
| C9 | C37 | H371 | 106.5° | 109.4° |
| C9 | C37 | H372 | 104.4° | 109.4° |
| C11 | C10 | H101 | 108.6° | 109.3° |
| C11 | C10 | H102 | 107.9° | 109.6° |
| C10 | C11 | N12 | 113.3° | 110.6° |
| C10 | C11 | H111 | 108.2° | 110.6° |
| C10 | C11 | H112 | 107.3° | 109.8° |
| H101 | C10 | H102 | 111.6° | 107.2° |
| N12 | C11 | H111 | 108.2° | 107.4° |
| N12 | C11 | H112 | 107.3° | 111.2° |
| C11 | N12 | C31 | 108.6° | 125.7° |
| H111 | C11 | H112 | 112.6° | 107.2° |
| C26 | C21 | C37 | 99.2° | 119.5° |
| C26 | C21 | C22 | 134.2° | 120.9° |
| C21 | C26 | C25 | 109.7° | 119.5° |
| C21 | C26 | H26 | 125.2° | 121.0° |
| C37 | C21 | C22 | 126.2° | 119.6° |
| C21 | C37 | H371 | 106.5° | 110.0° |
| C21 | C37 | H372 | 104.3° | 110.0° |
| C21 | C22 | C23 | 116.0° | 119.6° |
| C21 | C22 | H22 | 122.0° | 121.0° |
| C23 | C22 | H22 | 122.0° | 119.5° |
| C22 | C23 | C24 | 120.5° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C25 | C24 | C23 | 119.8° | 120.0° |
| C25 | C24 | H24 | 120.1° | 120.0° |
| C24 | C25 | C26 | 119.6° | 120.0° |
| C24 | C25 | H25 | 120.2° | 120.0° |
| C23 | C24 | H24 | 120.1° | 120.0° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| H271 | C27 | H272 | 109.5° | 108.5° |
| H271 | C27 | H273 | 109.5° | 108.5° |
| H272 | C27 | H273 | 109.4° | 106.8° |
| O32 | C31 | C4 | 129.9° | 120.1° |
| O32 | C31 | N12 | 121.7° | 122.5° |
| C4 | C31 | N12 | 108.4° | 117.3° |
| C31 | C4 | C5 | 125.2° | 119.9° |
| C26 | C25 | H25 | 120.2° | 120.0° |
| C25 | C26 | H26 | 125.1° | 119.5° |
| H371 | C37 | H372 | 117.0° | 106.3° |
| C4 | C5 | C6 | 119.5° | 119.8° |
| C4 | C5 | H5 | 120.3° | 120.8° |
| C6 | C5 | H5 | 120.3° | 119.4° |
| C5 | C6 | H6 | 120.2° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C1 | C6 | C2 | 180.0° | 180.0° |
| C27 | C1 | C2 | C3 | 180.0° | 180.0° |
| C27 | C1 | C2 | H2 | 0.0° | 0.1° |
| C1 | C27 | H271 | H272 | 120.0° | 122.1° |
| C1 | C27 | H271 | H273 | 120.0° | 122.2° |
| C1 | C27 | H272 | H273 | 120.0° | 121.7° |
| C27 | C1 | C6 | C5 | 180.0° | 180.0° |
| C27 | C1 | C6 | H6 | 0.1° | 0.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C6 | C1 | C27 | H271 | 89.3° | 38.6° |
| C6 | C1 | C27 | H272 | 30.7° | 159.0° |
| C6 | C1 | C27 | H273 | 150.7° | 82.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C27 | H271 | 90.7° | 141.5° |
| C2 | C1 | C27 | H272 | 149.2° | 21.0° |
| C2 | C1 | C27 | H273 | 29.3° | 98.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C31 | 175.4° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C31 | O32 | 56.2° | 90.0° |
| C3 | C4 | C31 | C5 | 175.4° | 180.0° |
| C3 | C4 | C31 | N12 | 121.3° | 90.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| H3 | C3 | C4 | C31 | 4.6° | 0.1° |
| H3 | C3 | C4 | C5 | 179.7° | 179.9° |
| N12 | C7 | C8 | H71 | 120.0° | 122.5° |
| N12 | C7 | C8 | H72 | 117.6° | 119.1° |
| N12 | C7 | H71 | H72 | 117.7° | 117.3° |
| N12 | C7 | C8 | C9 | 52.5° | 54.1° |
| N12 | C7 | C8 | H81 | 172.5° | 176.1° |
| N12 | C7 | C8 | H82 | 65.9° | 66.8° |
| C7 | N12 | C11 | C10 | 47.1° | 57.2° |
| C7 | N12 | C11 | C31 | 124.2° | 176.4° |
| C7 | N12 | C11 | H111 | 167.1° | 63.6° |
| C7 | N12 | C11 | H112 | 71.2° | 179.4° |
| C7 | N12 | C31 | O32 | 120.9° | 0.0° |
| C7 | N12 | C31 | C4 | 56.8° | 179.9° |
| C8 | C7 | H71 | H72 | 117.8° | 120.3° |
| C7 | C8 | C9 | H81 | 120.0° | 121.7° |
| C7 | C8 | C9 | H82 | 118.4° | 120.8° |
| C7 | C8 | H81 | H82 | 118.5° | 118.4° |
| C7 | C8 | C9 | C10 | 56.1° | 53.4° |
| C7 | C8 | C9 | C37 | 180.0° | 176.6° |
| C7 | C8 | C9 | H9 | 61.5° | 65.4° |
| C8 | C7 | N12 | C11 | 46.2° | 56.8° |
| C8 | C7 | N12 | C31 | 167.8° | 126.5° |
| H71 | C7 | C8 | C9 | 67.5° | 176.7° |
| H71 | C7 | C8 | H81 | 52.5° | 61.4° |
| H71 | C7 | C8 | H82 | 174.1° | 55.7° |
| H71 | C7 | N12 | C11 | 73.8° | 178.6° |
| H71 | C7 | N12 | C31 | 47.8° | 4.8° |
| H72 | C7 | C8 | C9 | 170.1° | 65.0° |
| H72 | C7 | C8 | H81 | 69.9° | 56.9° |
| H72 | C7 | C8 | H82 | 51.6° | 174.1° |
| H72 | C7 | N12 | C11 | 163.7° | 64.2° |
| H72 | C7 | N12 | C31 | 74.6° | 112.5° |
| C9 | C8 | H81 | H82 | 118.5° | 118.9° |
| C8 | C9 | C10 | C37 | 120.9° | 123.2° |
| C8 | C9 | C10 | H9 | 120.8° | 118.8° |
| C8 | C9 | C37 | H9 | 120.9° | 118.5° |
| C8 | C9 | C10 | C11 | 57.4° | 53.6° |
| C8 | C9 | C10 | H101 | 62.6° | 67.2° |
| C8 | C9 | C10 | H102 | 176.3° | 175.1° |
| C8 | C9 | C37 | C21 | 164.8° | 158.5° |
| C8 | C9 | C37 | H371 | 44.8° | 79.5° |
| C8 | C9 | C37 | H372 | 79.6° | 36.6° |
| H81 | C8 | C9 | C10 | 176.1° | 175.1° |
| H81 | C8 | C9 | C37 | 60.0° | 61.7° |
| H81 | C8 | C9 | H9 | 58.5° | 56.3° |
| H82 | C8 | C9 | C10 | 62.4° | 67.4° |
| H82 | C8 | C9 | C37 | 61.6° | 55.8° |
| H82 | C8 | C9 | H9 | 179.9° | 173.8° |
| C10 | C9 | C37 | H9 | 117.4° | 118.5° |
| C9 | C10 | C11 | H101 | 120.0° | 121.0° |
| C9 | C10 | C11 | H102 | 118.8° | 121.8° |
| C9 | C10 | H101 | H102 | 118.9° | 119.4° |
| C9 | C10 | C11 | N12 | 54.3° | 54.6° |
| C9 | C10 | C11 | H111 | 174.3° | 64.2° |
| C9 | C10 | C11 | H112 | 64.0° | 177.7° |
| C10 | C9 | C37 | C21 | 73.4° | 78.5° |
| C10 | C9 | C37 | H371 | 166.6° | 43.4° |
| C10 | C9 | C37 | H372 | 42.2° | 159.5° |
| C37 | C9 | C10 | C11 | 178.3° | 176.8° |
| C37 | C9 | C10 | H101 | 58.3° | 56.0° |
| C37 | C9 | C10 | H102 | 62.8° | 61.7° |
| C9 | C37 | C21 | C26 | 90.1° | 90.0° |
| C9 | C37 | C21 | H371 | 120.0° | 121.6° |
| C9 | C37 | C21 | H372 | 115.6° | 121.7° |
| C9 | C37 | C21 | C22 | 96.2° | 90.0° |
| C9 | C37 | H371 | H372 | 116.2° | 118.1° |
| H9 | C9 | C10 | C11 | 63.4° | 65.1° |
| H9 | C9 | C10 | H101 | 176.6° | 174.0° |
| H9 | C9 | C10 | H102 | 55.4° | 56.4° |
| H9 | C9 | C37 | C21 | 43.9° | 40.0° |
| H9 | C9 | C37 | H371 | 76.1° | 162.0° |
| H9 | C9 | C37 | H372 | 159.5° | 82.0° |
| C11 | C10 | H101 | H102 | 118.8° | 118.7° |
| C10 | C11 | N12 | H111 | 120.0° | 120.7° |
| C10 | C11 | N12 | H112 | 118.3° | 122.3° |
| C10 | C11 | H111 | H112 | 118.4° | 119.7° |
| C10 | C11 | N12 | C31 | 171.4° | 126.4° |
| H101 | C10 | C11 | N12 | 65.7° | 66.3° |
| H101 | C10 | C11 | H111 | 54.2° | 174.9° |
| H101 | C10 | C11 | H112 | 176.0° | 56.7° |
| H102 | C10 | C11 | N12 | 173.1° | 176.4° |
| H102 | C10 | C11 | H111 | 66.9° | 57.6° |
| H102 | C10 | C11 | H112 | 54.8° | 60.5° |
| N12 | C11 | H111 | H112 | 118.4° | 119.6° |
| C11 | N12 | C31 | O32 | 1.7° | 176.2° |
| C11 | N12 | C31 | C4 | 179.4° | 3.8° |
| H111 | C11 | N12 | C31 | 68.6° | 112.9° |
| H112 | C11 | N12 | C31 | 53.1° | 4.1° |
| C26 | C21 | C37 | C22 | 173.7° | 179.9° |
| C26 | C21 | C22 | C23 | 6.0° | 0.1° |
| C26 | C21 | C22 | H22 | 173.9° | 180.0° |
| C21 | C26 | C25 | C24 | 1.9° | 0.1° |
| C21 | C26 | C25 | H26 | 180.0° | 179.9° |
| C21 | C26 | C25 | H25 | 178.0° | 180.0° |
| C26 | C21 | C37 | H371 | 149.9° | 148.4° |
| C26 | C21 | C37 | H372 | 25.5° | 31.7° |
| C37 | C21 | C22 | C23 | 177.3° | 180.0° |
| C37 | C21 | C22 | H22 | 2.7° | 0.1° |
| C37 | C21 | C26 | C25 | 178.7° | 180.0° |
| C37 | C21 | C26 | H26 | 1.3° | 0.1° |
| C21 | C37 | H371 | H372 | 116.2° | 119.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 2.6° | 0.1° |
| C21 | C22 | C23 | H23 | 177.4° | 179.9° |
| C22 | C21 | C26 | C25 | 5.8° | 0.1° |
| C22 | C21 | C26 | H26 | 174.2° | 180.0° |
| C22 | C21 | C37 | H371 | 23.8° | 31.7° |
| C22 | C21 | C37 | H372 | 148.2° | 148.4° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| H22 | C22 | C23 | C24 | 177.4° | 180.0° |
| H22 | C22 | C23 | H23 | 2.6° | 0.0° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | H23 | 179.9° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | H26 | 178.1° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| H24 | C24 | C23 | H23 | 0.1° | 0.0° |
| H24 | C24 | C25 | C26 | 180.0° | 180.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
| H271 | C27 | H272 | H273 | 120.0° | 116.7° |
| O32 | C31 | C4 | N12 | 177.5° | 180.0° |
| O32 | C31 | C4 | C5 | 119.2° | 90.0° |
| C31 | C4 | C5 | C6 | 174.9° | 179.9° |
| C31 | C4 | C5 | H5 | 5.1° | 0.0° |
| N12 | C31 | C4 | C5 | 63.3° | 90.0° |
| H25 | C25 | C26 | H26 | 2.0° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
