P02
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C39 | C38 | sing | 1.53Å | 1.54Å | |
| C43 | C38 | sing | 1.53Å | 1.55Å | |
| C38 | C47 | sing | 1.53Å | 1.54Å | |
| C38 | C37 | sing | 1.51Å | 1.52Å | |
| C37 | N36 | doub | 1.29Å | 1.30Å | Aromatic |
| C37 | S51 | sing | 1.71Å | 1.73Å | Aromatic |
| N36 | C23 | sing | 1.32Å | 1.37Å | Aromatic |
| S51 | C22 | sing | 1.76Å | 1.73Å | Aromatic |
| C23 | C22 | doub | 1.37Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.48Å | 1.44Å | |
| O13 | S15 | doub | 1.42Å | 1.45Å | |
| C22 | C21 | sing | 1.47Å | 1.47Å | |
| C24 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C24 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| F35 | C34 | sing | 1.35Å | 1.34Å | |
| O12 | S15 | doub | 1.42Å | 1.45Å | |
| C34 | C31 | doub | 1.39Å | 1.38Å | Aromatic |
| C27 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| S15 | N32 | sing | 1.66Å | 1.73Å | |
| S15 | N14 | sing | 1.66Å | 1.74Å | |
| C31 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | N32 | sing | 1.40Å | 1.44Å | |
| N20 | C21 | doub | 1.33Å | 1.36Å | Aromatic |
| N20 | C19 | sing | 1.32Å | 1.36Å | Aromatic |
| C21 | C52 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | N16 | sing | 1.38Å | 1.38Å | |
| C19 | N56 | doub | 1.33Å | 1.35Å | Aromatic |
| C52 | C54 | doub | 1.38Å | 1.37Å | Aromatic |
| N14 | C5 | sing | 1.47Å | 1.49Å | |
| N14 | C9 | sing | 1.46Å | 1.50Å | |
| C54 | N56 | sing | 1.32Å | 1.35Å | Aromatic |
| C9 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N16 | H9 | sing | 0.97Å | 1.00Å | |
| N16 | H10 | sing | 0.97Å | 1.00Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| N32 | H14 | sing | 0.97Å | 1.00Å | |
| C39 | H15 | sing | 1.09Å | 1.10Å | |
| C39 | H16 | sing | 1.09Å | 1.10Å | |
| C39 | H17 | sing | 1.09Å | 1.10Å | |
| C43 | H18 | sing | 1.09Å | 1.10Å | |
| C43 | H19 | sing | 1.09Å | 1.10Å | |
| C43 | H20 | sing | 1.09Å | 1.10Å | |
| C47 | H21 | sing | 1.09Å | 1.10Å | |
| C47 | H22 | sing | 1.09Å | 1.10Å | |
| C47 | H23 | sing | 1.09Å | 1.10Å | |
| C52 | H24 | sing | 1.08Å | 1.08Å | |
| C54 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C39 | C38 | C43 | 108.2° | 109.5° |
| C39 | C38 | C47 | 111.3° | 109.5° |
| C39 | C38 | C37 | 112.1° | 109.4° |
| C38 | C39 | H15 | 109.5° | 109.5° |
| C38 | C39 | H16 | 109.5° | 109.5° |
| C38 | C39 | H17 | 109.4° | 109.4° |
| C43 | C38 | C47 | 107.4° | 109.5° |
| C43 | C38 | C37 | 108.0° | 109.5° |
| C38 | C43 | H18 | 109.5° | 109.4° |
| C38 | C43 | H19 | 109.5° | 109.5° |
| C38 | C43 | H20 | 109.5° | 109.5° |
| C47 | C38 | C37 | 109.6° | 109.5° |
| C38 | C47 | H21 | 109.5° | 109.5° |
| C38 | C47 | H22 | 109.5° | 109.5° |
| C38 | C47 | H23 | 109.5° | 109.5° |
| C38 | C37 | N36 | 121.5° | 124.5° |
| C38 | C37 | S51 | 124.6° | 124.6° |
| N36 | C37 | S51 | 113.9° | 110.9° |
| C37 | N36 | C23 | 111.2° | 117.4° |
| C37 | S51 | C22 | 91.2° | 90.5° |
| N36 | C23 | C22 | 116.7° | 113.5° |
| N36 | C23 | C24 | 112.4° | 123.2° |
| S51 | C22 | C23 | 107.1° | 107.7° |
| S51 | C22 | C21 | 119.2° | 126.2° |
| C22 | C23 | C24 | 130.9° | 123.2° |
| C23 | C22 | C21 | 133.7° | 126.1° |
| C23 | C24 | C25 | 124.8° | 120.1° |
| C23 | C24 | C34 | 115.3° | 120.1° |
| O13 | S15 | O12 | 119.1° | 123.1° |
| O13 | S15 | N32 | 111.2° | 106.4° |
| O13 | S15 | N14 | 110.0° | 106.4° |
| C22 | C21 | N20 | 115.9° | 120.6° |
| C22 | C21 | C52 | 121.8° | 120.5° |
| C25 | C24 | C34 | 119.8° | 119.8° |
| C24 | C25 | C27 | 119.1° | 120.0° |
| C24 | C25 | H11 | 120.4° | 119.9° |
| C24 | C34 | F35 | 119.8° | 120.1° |
| C24 | C34 | C31 | 121.3° | 119.8° |
| C25 | C27 | C29 | 120.6° | 120.3° |
| C27 | C25 | H11 | 120.5° | 120.0° |
| C25 | C27 | H12 | 119.7° | 119.8° |
| F35 | C34 | C31 | 118.9° | 120.1° |
| O12 | S15 | N32 | 109.4° | 106.4° |
| O12 | S15 | N14 | 108.1° | 106.4° |
| C34 | C31 | C29 | 119.3° | 120.0° |
| C34 | C31 | N32 | 117.0° | 120.1° |
| C27 | C29 | C31 | 119.8° | 120.2° |
| C29 | C27 | H12 | 119.7° | 119.9° |
| C27 | C29 | H13 | 120.1° | 119.9° |
| N32 | S15 | N14 | 96.7° | 107.2° |
| S15 | N32 | C31 | 118.3° | 120.1° |
| S15 | N32 | H14 | 107.3° | 120.0° |
| S15 | N14 | C5 | 116.9° | 120.0° |
| S15 | N14 | C9 | 115.4° | 120.0° |
| C29 | C31 | N32 | 123.7° | 120.0° |
| C31 | C29 | H13 | 120.1° | 119.9° |
| C31 | N32 | H14 | 107.2° | 120.0° |
| C21 | N20 | C19 | 117.4° | 120.6° |
| N20 | C21 | C52 | 122.3° | 118.9° |
| N20 | C19 | N16 | 118.7° | 119.1° |
| N20 | C19 | N56 | 123.7° | 121.7° |
| C21 | C52 | C54 | 116.0° | 118.4° |
| C21 | C52 | H24 | 122.0° | 120.8° |
| N16 | C19 | N56 | 117.6° | 119.2° |
| C19 | N16 | H9 | 109.5° | 120.0° |
| C19 | N16 | H10 | 109.5° | 120.1° |
| C19 | N56 | C54 | 116.8° | 121.1° |
| C52 | C54 | N56 | 123.8° | 119.4° |
| C54 | C52 | H24 | 122.0° | 120.8° |
| C52 | C54 | H25 | 118.1° | 120.3° |
| C5 | N14 | C9 | 110.5° | 120.0° |
| N14 | C5 | H4 | 109.5° | 109.5° |
| N14 | C5 | H5 | 109.5° | 109.5° |
| N14 | C5 | H6 | 109.5° | 109.4° |
| N14 | C9 | C1 | 109.8° | 109.5° |
| N14 | C9 | H7 | 109.4° | 109.5° |
| N14 | C9 | H8 | 109.4° | 109.5° |
| N56 | C54 | H25 | 118.1° | 120.4° |
| C9 | C1 | H1 | 109.5° | 109.5° |
| C9 | C1 | H2 | 109.4° | 109.5° |
| C9 | C1 | H3 | 109.5° | 109.5° |
| C1 | C9 | H7 | 109.4° | 109.5° |
| C1 | C9 | H8 | 109.4° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H6 | 109.4° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | N16 | H10 | 109.5° | 120.0° |
| H15 | C39 | H16 | 109.5° | 109.5° |
| H15 | C39 | H17 | 109.4° | 109.5° |
| H16 | C39 | H17 | 109.5° | 109.5° |
| H18 | C43 | H19 | 109.5° | 109.4° |
| H18 | C43 | H20 | 109.5° | 109.5° |
| H19 | C43 | H20 | 109.5° | 109.5° |
| H21 | C47 | H22 | 109.5° | 109.5° |
| H21 | C47 | H23 | 109.4° | 109.4° |
| H22 | C47 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C39 | C38 | C43 | C47 | 120.3° | 120.0° |
| C39 | C38 | C43 | C37 | 121.6° | 119.9° |
| C39 | C38 | C47 | C37 | 124.7° | 119.9° |
| C39 | C38 | C37 | N36 | 105.1° | 180.0° |
| C39 | C38 | C37 | S51 | 75.9° | 0.3° |
| C38 | C39 | H15 | H16 | 120.0° | 120.0° |
| C38 | C39 | H15 | H17 | 120.0° | 119.9° |
| C38 | C39 | H16 | H17 | 120.0° | 119.9° |
| C39 | C38 | C43 | H18 | 180.0° | 60.0° |
| C39 | C38 | C43 | H19 | 60.0° | 59.9° |
| C39 | C38 | C43 | H20 | 60.0° | 180.0° |
| C39 | C38 | C47 | H21 | 180.0° | 60.0° |
| C39 | C38 | C47 | H22 | 60.0° | 60.0° |
| C39 | C38 | C47 | H23 | 60.0° | 180.0° |
| C43 | C38 | C47 | C37 | 117.1° | 120.0° |
| C43 | C38 | C37 | N36 | 14.0° | 60.0° |
| C43 | C38 | C37 | S51 | 165.1° | 120.3° |
| C43 | C38 | C39 | H15 | 180.0° | 180.0° |
| C43 | C38 | C39 | H16 | 60.0° | 59.9° |
| C43 | C38 | C39 | H17 | 60.0° | 60.0° |
| C38 | C43 | H18 | H19 | 120.0° | 120.0° |
| C38 | C43 | H18 | H20 | 120.0° | 120.1° |
| C38 | C43 | H19 | H20 | 120.0° | 120.1° |
| C43 | C38 | C47 | H21 | 61.8° | 179.9° |
| C43 | C38 | C47 | H22 | 58.2° | 60.0° |
| C43 | C38 | C47 | H23 | 178.2° | 60.0° |
| C47 | C38 | C37 | N36 | 130.7° | 60.1° |
| C47 | C38 | C37 | S51 | 48.3° | 119.7° |
| C47 | C38 | C39 | H15 | 62.2° | 60.0° |
| C47 | C38 | C39 | H16 | 57.8° | 180.0° |
| C47 | C38 | C39 | H17 | 177.8° | 60.0° |
| C47 | C38 | C43 | H18 | 59.7° | 60.0° |
| C47 | C38 | C43 | H19 | 179.7° | 179.9° |
| C47 | C38 | C43 | H20 | 60.3° | 60.0° |
| C38 | C47 | H21 | H22 | 120.0° | 120.0° |
| C38 | C47 | H21 | H23 | 120.0° | 120.0° |
| C38 | C47 | H22 | H23 | 120.0° | 120.0° |
| C38 | C37 | N36 | S51 | 179.2° | 179.8° |
| C38 | C37 | N36 | C23 | 179.7° | 179.9° |
| C38 | C37 | S51 | C22 | 179.5° | 179.9° |
| C37 | C38 | C39 | H15 | 61.0° | 60.0° |
| C37 | C38 | C39 | H16 | 179.0° | 60.0° |
| C37 | C38 | C39 | H17 | 59.0° | 180.0° |
| C37 | C38 | C43 | H18 | 58.4° | 180.0° |
| C37 | C38 | C43 | H19 | 61.6° | 60.1° |
| C37 | C38 | C43 | H20 | 178.4° | 60.0° |
| C37 | C38 | C47 | H21 | 55.3° | 59.9° |
| C37 | C38 | C47 | H22 | 175.3° | 180.0° |
| C37 | C38 | C47 | H23 | 64.7° | 60.0° |
| N36 | C37 | S51 | C22 | 0.4° | 0.3° |
| C37 | N36 | C23 | C22 | 0.5° | 0.1° |
| C37 | N36 | C23 | C24 | 179.8° | 180.0° |
| S51 | C37 | N36 | C23 | 0.5° | 0.2° |
| C37 | S51 | C22 | C23 | 0.1° | 0.3° |
| C37 | S51 | C22 | C21 | 179.4° | 179.9° |
| N36 | C23 | C22 | S51 | 0.2° | 0.3° |
| N36 | C23 | C22 | C24 | 179.2° | 179.9° |
| N36 | C23 | C22 | C21 | 179.0° | 180.0° |
| N36 | C23 | C24 | C25 | 116.1° | 124.5° |
| N36 | C23 | C24 | C34 | 60.5° | 55.2° |
| S51 | C22 | C23 | C21 | 179.2° | 179.7° |
| S51 | C22 | C23 | C24 | 179.4° | 179.8° |
| S51 | C22 | C21 | N20 | 14.1° | 174.9° |
| S51 | C22 | C21 | C52 | 164.3° | 5.2° |
| C22 | C23 | C24 | C25 | 64.7° | 55.6° |
| C22 | C23 | C24 | C34 | 118.7° | 124.7° |
| C23 | C22 | C21 | N20 | 166.8° | 5.4° |
| C23 | C22 | C21 | C52 | 14.8° | 174.5° |
| C24 | C23 | C22 | C21 | 0.2° | 0.0° |
| C23 | C24 | C25 | C34 | 176.5° | 179.7° |
| C23 | C24 | C25 | C27 | 178.2° | 180.0° |
| C23 | C24 | C34 | F35 | 2.3° | 0.0° |
| C23 | C24 | C34 | C31 | 178.2° | 179.8° |
| C23 | C24 | C25 | H11 | 1.8° | 0.0° |
| O13 | S15 | O12 | N32 | 129.4° | 123.0° |
| O13 | S15 | O12 | N14 | 126.4° | 123.0° |
| O13 | S15 | N32 | N14 | 114.6° | 113.6° |
| O13 | S15 | N32 | C31 | 6.7° | 173.7° |
| O13 | S15 | N14 | C5 | 16.1° | 23.5° |
| O13 | S15 | N14 | C9 | 148.7° | 156.4° |
| O13 | S15 | N32 | H14 | 128.0° | 6.3° |
| C22 | C21 | N20 | C52 | 178.4° | 179.9° |
| C22 | C21 | N20 | C19 | 179.4° | 180.0° |
| C22 | C21 | C52 | C54 | 179.3° | 180.0° |
| C22 | C21 | C52 | H24 | 0.7° | 0.1° |
| C24 | C25 | C27 | H11 | 180.0° | 180.0° |
| C25 | C24 | C34 | F35 | 179.1° | 179.7° |
| C25 | C24 | C34 | C31 | 1.4° | 0.5° |
| C24 | C25 | C27 | C29 | 0.8° | 0.0° |
| C24 | C25 | C27 | H12 | 179.2° | 180.0° |
| C34 | C24 | C25 | C27 | 1.7° | 0.2° |
| C24 | C34 | F35 | C31 | 179.5° | 179.8° |
| C24 | C34 | C31 | C29 | 0.1° | 0.5° |
| C24 | C34 | C31 | N32 | 178.9° | 179.8° |
| C34 | C24 | C25 | H11 | 178.3° | 179.7° |
| C25 | C27 | C29 | H12 | 180.0° | 180.0° |
| C25 | C27 | C29 | C31 | 0.5° | 0.0° |
| C25 | C27 | C29 | H13 | 179.5° | 179.9° |
| F35 | C34 | C31 | C29 | 179.6° | 179.7° |
| F35 | C34 | C31 | N32 | 0.6° | 0.0° |
| O12 | S15 | N32 | N14 | 111.9° | 113.5° |
| O12 | S15 | N32 | C31 | 140.3° | 53.4° |
| O12 | S15 | N14 | C5 | 147.6° | 156.4° |
| O12 | S15 | N14 | C9 | 79.8° | 23.5° |
| O12 | S15 | N32 | H14 | 98.4° | 126.6° |
| C34 | C31 | C29 | C27 | 0.8° | 0.3° |
| C34 | C31 | N32 | S15 | 137.6° | 146.7° |
| C34 | C31 | C29 | N32 | 179.0° | 179.7° |
| C34 | C31 | C29 | H13 | 179.2° | 179.8° |
| C34 | C31 | N32 | H14 | 101.1° | 33.3° |
| C27 | C29 | C31 | H13 | 180.0° | 179.9° |
| C27 | C29 | C31 | N32 | 179.8° | 180.0° |
| C29 | C27 | C25 | H11 | 179.2° | 180.0° |
| S15 | N32 | C31 | C29 | 43.4° | 33.0° |
| S15 | N32 | C31 | H14 | 121.3° | 180.0° |
| N32 | S15 | N14 | C5 | 99.5° | 90.0° |
| N32 | S15 | N14 | C9 | 33.1° | 90.0° |
| N14 | S15 | N32 | C31 | 107.9° | 60.1° |
| S15 | N14 | C5 | C9 | 134.7° | 180.0° |
| S15 | N14 | C9 | C1 | 176.2° | 95.0° |
| S15 | N14 | C5 | H4 | 180.0° | 90.0° |
| S15 | N14 | C5 | H5 | 60.0° | 30.0° |
| S15 | N14 | C5 | H6 | 60.0° | 150.0° |
| S15 | N14 | C9 | H7 | 63.8° | 145.0° |
| S15 | N14 | C9 | H8 | 56.1° | 25.0° |
| N14 | S15 | N32 | H14 | 13.4° | 119.8° |
| C31 | C29 | C27 | H12 | 179.5° | 180.0° |
| C29 | C31 | N32 | H14 | 77.9° | 147.0° |
| N32 | C31 | C29 | H13 | 0.2° | 0.1° |
| C21 | N20 | C19 | N16 | 179.6° | 180.0° |
| C21 | N20 | C19 | N56 | 0.4° | 0.3° |
| N20 | C21 | C52 | C54 | 0.9° | 0.1° |
| N20 | C21 | C52 | H24 | 179.1° | 180.0° |
| C19 | N20 | C21 | C52 | 0.9° | 0.1° |
| N20 | C19 | N16 | N56 | 180.0° | 179.7° |
| N20 | C19 | N56 | C54 | 0.0° | 0.6° |
| N20 | C19 | N16 | H9 | 0.0° | 174.6° |
| N20 | C19 | N16 | H10 | 120.0° | 5.3° |
| C21 | C52 | C54 | H24 | 180.0° | 179.9° |
| C21 | C52 | C54 | N56 | 0.4° | 0.4° |
| C21 | C52 | C54 | H25 | 179.6° | 180.0° |
| N16 | C19 | N56 | C54 | 180.0° | 179.7° |
| C19 | N16 | H9 | H10 | 120.0° | 180.0° |
| C19 | N56 | C54 | C52 | 0.0° | 0.6° |
| N56 | C19 | N16 | H9 | 180.0° | 5.1° |
| N56 | C19 | N16 | H10 | 60.0° | 174.9° |
| C19 | N56 | C54 | H25 | 180.0° | 179.7° |
| C52 | C54 | N56 | H25 | 180.0° | 179.6° |
| C5 | N14 | C9 | C1 | 40.7° | 85.0° |
| N14 | C5 | H4 | H5 | 120.0° | 120.0° |
| N14 | C5 | H4 | H6 | 120.0° | 119.9° |
| N14 | C5 | H5 | H6 | 120.0° | 120.0° |
| C5 | N14 | C9 | H7 | 160.8° | 35.0° |
| C5 | N14 | C9 | H8 | 79.3° | 155.0° |
| N14 | C9 | C1 | H7 | 120.0° | 120.0° |
| N14 | C9 | C1 | H8 | 120.0° | 120.0° |
| N14 | C9 | C1 | H1 | 180.0° | 180.0° |
| N14 | C9 | C1 | H2 | 60.0° | 60.0° |
| N14 | C9 | C1 | H3 | 60.0° | 60.0° |
| C9 | N14 | C5 | H4 | 45.3° | 90.0° |
| C9 | N14 | C5 | H5 | 74.8° | 150.0° |
| C9 | N14 | C5 | H6 | 165.2° | 30.0° |
| N14 | C9 | H7 | H8 | 119.8° | 120.0° |
| N56 | C54 | C52 | H24 | 179.6° | 179.7° |
| C9 | C1 | H1 | H2 | 120.0° | 120.0° |
| C9 | C1 | H1 | H3 | 120.0° | 120.0° |
| C9 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C9 | H7 | H8 | 119.9° | 119.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C9 | H7 | 60.0° | 60.0° |
| H1 | C1 | C9 | H8 | 59.9° | 60.0° |
| H2 | C1 | C9 | H7 | 180.0° | 60.0° |
| H2 | C1 | C9 | H8 | 60.1° | 180.0° |
| H3 | C1 | C9 | H7 | 60.1° | 180.0° |
| H3 | C1 | C9 | H8 | 180.0° | 60.0° |
| H4 | C5 | H5 | H6 | 119.9° | 120.0° |
| H11 | C25 | C27 | H12 | 0.8° | 0.0° |
| H12 | C27 | C29 | H13 | 0.5° | 0.1° |
| H15 | C39 | H16 | H17 | 120.0° | 120.0° |
| H18 | C43 | H19 | H20 | 120.0° | 120.0° |
| H21 | C47 | H22 | H23 | 120.0° | 119.9° |
| H24 | C52 | C54 | H25 | 0.4° | 0.1° |
