RPM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C28 | doub | 1.37Å | 1.39Å | Aromatic |
| C05 | N06 | sing | 1.38Å | 1.34Å | Aromatic |
| C05 | C27 | doub | 1.41Å | 1.38Å | Aromatic |
| N06 | C07 | sing | 1.37Å | 1.32Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.41Å | Aromatic |
| C27 | C08 | sing | 1.46Å | 1.41Å | Aromatic |
| C07 | C08 | doub | 1.34Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.54Å | |
| O16 | C15 | doub | 1.22Å | 1.26Å | |
| C15 | O17 | sing | 1.35Å | 1.26Å | |
| C15 | C14 | sing | 1.47Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| O12 | C11 | sing | 1.43Å | 1.40Å | |
| O12 | C13 | sing | 1.35Å | 1.40Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.42Å | 1.38Å | Aromatic |
| C13 | N20 | sing | 1.35Å | 1.33Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N19 | doub | 1.30Å | 1.32Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| N20 | C21 | sing | 1.40Å | 1.32Å | |
| N20 | N19 | sing | 1.40Å | 1.36Å | Aromatic |
| C21 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| N06 | H20 | sing | 0.97Å | 1.00Å | |
| O17 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C03 | C02 | 120.0° | 120.7° |
| C03 | C04 | C05 | 120.2° | 119.8° |
| C04 | C03 | H10 | 120.0° | 119.6° |
| C03 | C04 | H11 | 119.9° | 120.1° |
| C03 | C02 | C01 | 119.9° | 119.8° |
| C03 | C02 | C28 | 119.7° | 120.5° |
| C02 | C03 | H10 | 120.0° | 119.7° |
| C04 | C05 | N06 | 130.6° | 133.5° |
| C04 | C05 | C27 | 120.4° | 119.3° |
| C05 | C04 | H11 | 119.9° | 120.1° |
| C01 | C02 | C28 | 120.4° | 119.7° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C28 | C27 | 120.9° | 119.7° |
| C02 | C28 | H6 | 119.6° | 120.1° |
| N06 | C05 | C27 | 108.9° | 107.2° |
| C05 | N06 | C07 | 110.1° | 109.9° |
| C05 | N06 | H20 | 125.0° | 125.1° |
| C05 | C27 | C28 | 118.8° | 120.0° |
| C05 | C27 | C08 | 106.0° | 106.0° |
| N06 | C07 | C08 | 108.9° | 109.9° |
| N06 | C07 | H12 | 125.6° | 125.1° |
| C07 | N06 | H20 | 124.9° | 125.1° |
| C28 | C27 | C08 | 135.3° | 134.0° |
| C27 | C28 | H6 | 119.6° | 120.2° |
| C27 | C08 | C07 | 106.1° | 107.0° |
| C27 | C08 | C09 | 130.1° | 126.5° |
| C07 | C08 | C09 | 123.9° | 126.5° |
| C08 | C07 | H12 | 125.5° | 125.0° |
| C08 | C09 | C10 | 117.3° | 109.5° |
| C08 | C09 | H13 | 107.5° | 109.5° |
| C08 | C09 | H14 | 107.5° | 109.5° |
| O16 | C15 | O17 | 120.0° | 120.0° |
| O16 | C15 | C14 | 120.3° | 120.0° |
| O17 | C15 | C14 | 119.7° | 120.1° |
| C15 | O17 | H21 | 109.5° | 117.0° |
| C15 | C14 | C13 | 127.2° | 126.6° |
| C15 | C14 | C18 | 125.5° | 126.5° |
| C09 | C10 | C11 | 112.9° | 109.5° |
| C09 | C10 | H1 | 108.6° | 109.5° |
| C09 | C10 | H2 | 108.6° | 109.5° |
| C10 | C09 | H13 | 107.5° | 109.5° |
| C10 | C09 | H14 | 107.5° | 109.5° |
| C11 | O12 | C13 | 115.4° | 117.0° |
| O12 | C11 | C10 | 108.9° | 109.4° |
| O12 | C11 | H15 | 109.6° | 109.5° |
| O12 | C11 | H16 | 109.6° | 109.5° |
| O12 | C13 | C14 | 126.3° | 126.4° |
| O12 | C13 | N20 | 126.8° | 126.5° |
| C11 | C10 | H1 | 108.6° | 109.5° |
| C11 | C10 | H2 | 108.6° | 109.4° |
| C10 | C11 | H15 | 109.6° | 109.5° |
| C10 | C11 | H16 | 109.6° | 109.4° |
| C13 | C14 | C18 | 107.3° | 107.0° |
| C14 | C13 | N20 | 106.8° | 107.2° |
| C14 | C18 | N19 | 107.5° | 108.1° |
| C14 | C18 | H17 | 126.2° | 125.9° |
| C13 | N20 | C21 | 126.6° | 125.7° |
| C13 | N20 | N19 | 109.3° | 108.5° |
| C23 | C22 | C21 | 119.9° | 119.9° |
| C22 | C23 | C24 | 120.2° | 120.1° |
| C23 | C22 | H3 | 120.0° | 120.0° |
| C22 | C23 | H18 | 119.9° | 120.0° |
| C22 | C21 | N20 | 120.7° | 120.0° |
| C22 | C21 | C26 | 119.9° | 119.9° |
| C21 | C22 | H3 | 120.1° | 120.1° |
| C18 | N19 | N20 | 109.1° | 109.2° |
| N19 | C18 | H17 | 126.2° | 125.9° |
| C23 | C24 | C25 | 119.9° | 120.1° |
| C23 | C24 | H4 | 120.0° | 120.0° |
| C24 | C23 | H18 | 119.9° | 119.9° |
| C21 | N20 | N19 | 124.1° | 125.8° |
| N20 | C21 | C26 | 119.4° | 120.1° |
| C21 | C26 | C25 | 120.2° | 119.9° |
| C21 | C26 | H5 | 119.9° | 120.1° |
| C24 | C25 | C26 | 119.9° | 120.1° |
| C25 | C24 | H4 | 120.0° | 119.9° |
| C24 | C25 | H19 | 120.0° | 120.0° |
| C25 | C26 | H5 | 119.9° | 120.0° |
| C26 | C25 | H19 | 120.0° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.4° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.4° |
| H13 | C09 | H14 | 109.4° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C03 | C02 | H10 | 180.0° | 179.9° |
| C03 | C04 | C05 | H11 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 180.0° | 180.0° |
| C04 | C03 | C02 | C28 | 0.0° | 0.1° |
| C03 | C04 | C05 | N06 | 180.0° | 180.0° |
| C03 | C04 | C05 | C27 | 0.1° | 0.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C03 | C02 | C01 | C28 | 180.0° | 179.9° |
| C03 | C02 | C28 | C27 | 0.1° | 0.0° |
| C03 | C02 | C28 | H6 | 179.9° | 179.7° |
| C03 | C02 | C01 | H7 | 90.0° | 89.9° |
| C03 | C02 | C01 | H8 | 150.0° | 30.1° |
| C03 | C02 | C01 | H9 | 30.0° | 150.0° |
| C02 | C03 | C04 | H11 | 179.9° | 180.0° |
| C04 | C05 | N06 | C27 | 179.9° | 180.0° |
| C04 | C05 | N06 | C07 | 180.0° | 180.0° |
| C04 | C05 | C27 | C28 | 0.0° | 0.1° |
| C04 | C05 | C27 | C08 | 180.0° | 179.8° |
| C05 | C04 | C03 | H10 | 179.9° | 180.0° |
| C04 | C05 | N06 | H20 | 0.0° | 0.0° |
| C01 | C02 | C28 | C27 | 179.9° | 179.9° |
| C01 | C02 | C28 | H6 | 0.1° | 0.3° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C01 | C02 | C03 | H10 | 0.0° | 0.1° |
| C02 | C28 | C27 | C05 | 0.1° | 0.1° |
| C02 | C28 | C27 | H6 | 180.0° | 179.7° |
| C02 | C28 | C27 | C08 | 179.9° | 179.8° |
| C28 | C02 | C01 | H7 | 90.0° | 90.0° |
| C28 | C02 | C01 | H8 | 30.0° | 150.0° |
| C28 | C02 | C01 | H9 | 150.0° | 30.1° |
| C28 | C02 | C03 | H10 | 180.0° | 180.0° |
| C05 | N06 | C07 | H20 | 180.0° | 179.9° |
| N06 | C05 | C27 | C28 | 179.9° | 179.9° |
| N06 | C05 | C27 | C08 | 0.1° | 0.2° |
| C05 | N06 | C07 | C08 | 0.1° | 0.2° |
| N06 | C05 | C04 | H11 | 0.0° | 0.1° |
| C05 | N06 | C07 | H12 | 180.0° | 179.9° |
| C27 | C05 | N06 | C07 | 0.1° | 0.0° |
| C05 | C27 | C28 | C08 | 180.0° | 179.8° |
| C05 | C27 | C08 | C07 | 0.0° | 0.3° |
| C05 | C27 | C08 | C09 | 179.8° | 179.6° |
| C05 | C27 | C28 | H6 | 179.9° | 179.7° |
| C27 | C05 | C04 | H11 | 179.9° | 179.9° |
| C27 | C05 | N06 | H20 | 179.9° | 180.0° |
| N06 | C07 | C08 | C27 | 0.0° | 0.3° |
| N06 | C07 | C08 | H12 | 180.0° | 179.7° |
| N06 | C07 | C08 | C09 | 179.8° | 179.6° |
| C28 | C27 | C08 | C07 | 180.0° | 179.9° |
| C28 | C27 | C08 | C09 | 0.2° | 0.2° |
| C27 | C08 | C07 | C09 | 179.8° | 179.9° |
| C27 | C08 | C09 | C10 | 7.9° | 85.0° |
| C08 | C27 | C28 | H6 | 0.1° | 0.1° |
| C27 | C08 | C07 | H12 | 180.0° | 180.0° |
| C27 | C08 | C09 | H13 | 129.0° | 35.0° |
| C27 | C08 | C09 | H14 | 113.3° | 155.0° |
| C07 | C08 | C09 | C10 | 172.4° | 95.1° |
| C07 | C08 | C09 | H13 | 51.3° | 144.9° |
| C07 | C08 | C09 | H14 | 66.4° | 24.9° |
| C08 | C07 | N06 | H20 | 179.9° | 179.8° |
| C08 | C09 | C10 | H13 | 121.1° | 120.0° |
| C08 | C09 | C10 | H14 | 121.2° | 120.0° |
| C08 | C09 | C10 | C11 | 144.1° | 180.0° |
| C08 | C09 | C10 | H1 | 23.6° | 60.0° |
| C08 | C09 | C10 | H2 | 95.4° | 60.0° |
| C09 | C08 | C07 | H12 | 0.2° | 0.1° |
| C08 | C09 | H13 | H14 | 116.4° | 120.0° |
| O16 | C15 | O17 | C14 | 179.8° | 180.0° |
| O16 | C15 | C14 | C13 | 7.8° | 0.0° |
| O16 | C15 | C14 | C18 | 172.8° | 180.0° |
| O16 | C15 | O17 | H21 | 0.0° | 0.1° |
| O17 | C15 | C14 | C13 | 172.4° | 180.0° |
| O17 | C15 | C14 | C18 | 7.0° | 0.0° |
| C15 | C14 | C13 | O12 | 0.7° | 0.2° |
| C15 | C14 | C13 | C18 | 179.5° | 180.0° |
| C15 | C14 | C13 | N20 | 179.9° | 180.0° |
| C15 | C14 | C18 | N19 | 179.8° | 180.0° |
| C15 | C14 | C18 | H17 | 0.1° | 0.0° |
| C14 | C15 | O17 | H21 | 179.8° | 180.0° |
| C09 | C10 | C11 | O12 | 135.5° | 180.0° |
| C09 | C10 | C11 | H1 | 120.5° | 120.0° |
| C09 | C10 | C11 | H2 | 120.5° | 120.0° |
| C09 | C10 | H1 | H2 | 118.4° | 120.0° |
| C10 | C09 | H13 | H14 | 116.5° | 120.0° |
| C09 | C10 | C11 | H15 | 15.6° | 60.0° |
| C09 | C10 | C11 | H16 | 104.6° | 60.0° |
| O12 | C11 | C10 | H15 | 119.9° | 120.0° |
| O12 | C11 | C10 | H16 | 119.9° | 120.0° |
| C11 | O12 | C13 | C14 | 103.1° | 93.5° |
| C11 | O12 | C13 | N20 | 77.6° | 86.2° |
| O12 | C11 | C10 | H1 | 15.0° | 60.0° |
| O12 | C11 | C10 | H2 | 104.0° | 60.0° |
| O12 | C11 | H15 | H16 | 120.3° | 120.0° |
| C13 | O12 | C11 | C10 | 150.7° | 176.4° |
| O12 | C13 | C14 | N20 | 179.4° | 179.7° |
| O12 | C13 | C14 | C18 | 179.8° | 179.8° |
| O12 | C13 | N20 | C21 | 0.5° | 0.2° |
| O12 | C13 | N20 | N19 | 179.7° | 179.7° |
| C13 | O12 | C11 | H15 | 89.4° | 63.6° |
| C13 | O12 | C11 | H16 | 30.8° | 56.4° |
| C11 | C10 | H1 | H2 | 118.5° | 120.0° |
| C11 | C10 | C09 | H13 | 94.8° | 60.0° |
| C11 | C10 | C09 | H14 | 22.9° | 60.0° |
| C10 | C11 | H15 | H16 | 120.2° | 120.0° |
| C13 | C14 | C18 | N19 | 0.3° | 0.0° |
| C14 | C13 | N20 | C21 | 179.8° | 180.0° |
| C14 | C13 | N20 | N19 | 0.3° | 0.0° |
| C13 | C14 | C18 | H17 | 179.7° | 180.0° |
| C18 | C14 | C13 | N20 | 0.4° | 0.0° |
| C14 | C18 | N19 | H17 | 180.0° | 180.0° |
| C14 | C18 | N19 | N20 | 0.1° | 0.0° |
| C13 | N20 | C21 | C22 | 54.8° | 41.6° |
| C13 | N20 | N19 | C18 | 0.1° | 0.0° |
| C13 | N20 | C21 | N19 | 179.8° | 180.0° |
| C13 | N20 | C21 | C26 | 125.6° | 138.7° |
| C23 | C22 | C21 | H3 | 180.0° | 179.9° |
| C22 | C23 | C24 | H18 | 180.0° | 179.9° |
| C23 | C22 | C21 | N20 | 179.8° | 179.7° |
| C23 | C22 | C21 | C26 | 0.2° | 0.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C22 | C23 | C24 | H4 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | N20 | C26 | 179.7° | 179.7° |
| C22 | C21 | N20 | N19 | 125.4° | 138.4° |
| C22 | C21 | C26 | C25 | 0.1° | 0.1° |
| C22 | C21 | C26 | H5 | 179.9° | 180.0° |
| C21 | C22 | C23 | H18 | 179.9° | 180.0° |
| C18 | N19 | N20 | C21 | 180.0° | 180.0° |
| C23 | C24 | C25 | H4 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.0° | 0.1° |
| C24 | C23 | C22 | H3 | 179.9° | 180.0° |
| C23 | C24 | C25 | H19 | 180.0° | 180.0° |
| N20 | C21 | C26 | C25 | 179.8° | 179.6° |
| N20 | C21 | C22 | H3 | 0.2° | 0.4° |
| N20 | C21 | C26 | H5 | 0.2° | 0.3° |
| N19 | N20 | C21 | C26 | 54.3° | 41.2° |
| N20 | N19 | C18 | H17 | 179.9° | 180.0° |
| C21 | C26 | C25 | C24 | 0.0° | 0.1° |
| C21 | C26 | C25 | H5 | 180.0° | 179.9° |
| C26 | C21 | C22 | H3 | 179.8° | 179.9° |
| C21 | C26 | C25 | H19 | 180.0° | 180.0° |
| C24 | C25 | C26 | H19 | 180.0° | 179.9° |
| C24 | C25 | C26 | H5 | 180.0° | 180.0° |
| C25 | C24 | C23 | H18 | 180.0° | 179.9° |
| C26 | C25 | C24 | H4 | 179.9° | 180.0° |
| H1 | C10 | C09 | H13 | 144.7° | 60.0° |
| H1 | C10 | C09 | H14 | 97.6° | 180.0° |
| H1 | C10 | C11 | H15 | 104.9° | 180.0° |
| H1 | C10 | C11 | H16 | 134.9° | 60.0° |
| H2 | C10 | C09 | H13 | 25.7° | 180.0° |
| H2 | C10 | C09 | H14 | 143.4° | 60.0° |
| H2 | C10 | C11 | H15 | 136.1° | 60.0° |
| H2 | C10 | C11 | H16 | 15.9° | 180.0° |
| H3 | C22 | C23 | H18 | 0.1° | 0.1° |
| H4 | C24 | C23 | H18 | 0.0° | 0.0° |
| H4 | C24 | C25 | H19 | 0.1° | 0.1° |
| H5 | C26 | C25 | H19 | 0.0° | 0.1° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H10 | C03 | C04 | H11 | 0.1° | 0.1° |
| H12 | C07 | N06 | H20 | 0.0° | 0.0° |
