P7E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N03 | sing | 1.47Å | 1.42Å | |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| N03 | C04 | sing | 1.47Å | 1.42Å | |
| N03 | C02 | sing | 1.35Å | 1.40Å | |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | sing | 1.53Å | 1.51Å | |
| C02 | O19 | doub | 1.21Å | 1.18Å | |
| C17 | N06 | sing | 1.47Å | 1.50Å | |
| N06 | C05 | sing | 1.47Å | 1.50Å | |
| N06 | S07 | sing | 1.66Å | 1.67Å | |
| O16 | S07 | doub | 1.42Å | 1.46Å | |
| S07 | O08 | doub | 1.42Å | 1.47Å | |
| S07 | C09 | sing | 1.76Å | 1.77Å | |
| C09 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C15 | sing | 1.47Å | 1.50Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | O1 | doub | 1.21Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | C18 | C17 | 109.2° | 108.6° |
| C18 | N03 | C04 | 114.3° | 118.8° |
| C18 | N03 | C02 | 124.4° | 120.6° |
| N03 | C18 | H17 | 109.5° | 109.6° |
| N03 | C18 | H18 | 109.5° | 109.6° |
| C18 | C17 | N06 | 109.4° | 108.6° |
| C18 | C17 | H15 | 109.5° | 109.6° |
| C18 | C17 | H16 | 109.5° | 109.8° |
| C17 | C18 | H17 | 109.5° | 109.6° |
| C17 | C18 | H18 | 109.5° | 109.6° |
| C04 | N03 | C02 | 121.3° | 120.6° |
| N03 | C04 | C05 | 107.4° | 108.6° |
| N03 | C04 | H4 | 110.0° | 109.6° |
| N03 | C04 | H5 | 110.0° | 109.8° |
| N03 | C02 | C01 | 119.6° | 120.0° |
| N03 | C02 | O19 | 119.4° | 120.0° |
| C01 | C02 | O19 | 121.0° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C04 | C05 | N06 | 110.4° | 108.6° |
| C05 | C04 | H4 | 110.0° | 109.6° |
| C05 | C04 | H5 | 110.0° | 109.6° |
| C04 | C05 | H6 | 109.2° | 109.6° |
| C04 | C05 | H7 | 109.2° | 109.6° |
| C17 | N06 | C05 | 111.2° | 118.8° |
| C17 | N06 | S07 | 114.7° | 120.6° |
| N06 | C17 | H15 | 109.5° | 109.7° |
| N06 | C17 | H16 | 109.5° | 109.7° |
| C05 | N06 | S07 | 116.6° | 120.6° |
| N06 | C05 | H6 | 109.3° | 109.6° |
| N06 | C05 | H7 | 109.2° | 109.8° |
| N06 | S07 | O16 | 108.7° | 106.4° |
| N06 | S07 | O08 | 109.1° | 106.4° |
| N06 | S07 | C09 | 105.5° | 107.2° |
| O16 | S07 | O08 | 113.3° | 123.1° |
| O16 | S07 | C09 | 110.0° | 106.4° |
| O08 | S07 | C09 | 109.9° | 106.4° |
| S07 | C09 | C10 | 116.9° | 119.8° |
| S07 | C09 | C14 | 120.6° | 119.8° |
| C10 | C09 | C14 | 122.4° | 120.4° |
| C09 | C10 | C11 | 119.2° | 120.2° |
| C09 | C10 | H8 | 120.4° | 119.9° |
| C09 | C14 | C13 | 118.6° | 120.2° |
| C09 | C14 | H11 | 120.7° | 119.9° |
| C10 | C11 | C12 | 119.2° | 119.8° |
| C11 | C10 | H8 | 120.4° | 119.9° |
| C10 | C11 | H9 | 120.4° | 120.1° |
| C14 | C13 | C12 | 118.7° | 119.8° |
| C14 | C13 | H10 | 120.6° | 120.1° |
| C13 | C14 | H11 | 120.7° | 119.9° |
| C11 | C12 | C13 | 121.8° | 119.6° |
| C11 | C12 | C15 | 115.6° | 120.2° |
| C12 | C11 | H9 | 120.4° | 120.1° |
| C13 | C12 | C15 | 122.5° | 120.1° |
| C12 | C13 | H10 | 120.6° | 120.0° |
| C12 | C15 | H12 | 121.7° | 120.0° |
| C12 | C15 | O1 | 116.5° | 119.9° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C04 | H5 | 109.5° | 109.6° |
| H6 | C05 | H7 | 109.5° | 109.6° |
| H12 | C15 | O1 | 121.8° | 120.0° |
| H15 | C17 | H16 | 109.4° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C18 | C17 | H17 | 119.9° | 119.7° |
| N03 | C18 | C17 | H18 | 120.0° | 119.8° |
| C18 | N03 | C04 | C02 | 179.1° | 179.9° |
| C18 | N03 | C02 | C01 | 0.6° | 5.1° |
| C18 | N03 | C04 | C05 | 62.7° | 55.2° |
| C18 | N03 | C02 | O19 | 178.3° | 174.8° |
| N03 | C18 | C17 | N06 | 55.5° | 49.5° |
| C18 | N03 | C04 | H4 | 177.6° | 64.5° |
| C18 | N03 | C04 | H5 | 57.0° | 175.0° |
| N03 | C18 | C17 | H15 | 175.5° | 169.2° |
| N03 | C18 | C17 | H16 | 64.5° | 70.4° |
| N03 | C18 | H17 | H18 | 120.1° | 120.4° |
| C17 | C18 | N03 | C04 | 62.8° | 55.3° |
| C17 | C18 | N03 | C02 | 116.3° | 124.8° |
| C18 | C17 | N06 | H15 | 120.0° | 119.7° |
| C18 | C17 | N06 | H16 | 120.0° | 120.0° |
| C18 | C17 | N06 | C05 | 53.7° | 55.2° |
| C18 | C17 | N06 | S07 | 171.4° | 124.8° |
| C18 | C17 | H15 | H16 | 120.0° | 120.5° |
| C17 | C18 | H17 | H18 | 120.1° | 120.5° |
| C04 | N03 | C02 | C01 | 178.4° | 174.8° |
| N03 | C04 | C05 | H4 | 119.7° | 119.8° |
| N03 | C04 | C05 | H5 | 119.7° | 119.9° |
| C04 | N03 | C02 | O19 | 2.7° | 5.3° |
| N03 | C04 | C05 | N06 | 56.9° | 49.4° |
| N03 | C04 | H4 | H5 | 121.0° | 120.6° |
| N03 | C04 | C05 | H6 | 63.2° | 70.3° |
| N03 | C04 | C05 | H7 | 177.1° | 169.3° |
| C04 | N03 | C18 | H17 | 57.2° | 175.0° |
| C04 | N03 | C18 | H18 | 177.3° | 64.5° |
| N03 | C02 | C01 | O19 | 178.9° | 179.9° |
| C02 | N03 | C04 | C05 | 116.4° | 124.8° |
| N03 | C02 | C01 | H1 | 178.9° | 84.7° |
| N03 | C02 | C01 | H2 | 61.1° | 35.3° |
| N03 | C02 | C01 | H3 | 58.9° | 155.3° |
| C02 | N03 | C04 | H4 | 3.2° | 115.4° |
| C02 | N03 | C04 | H5 | 123.9° | 5.0° |
| C02 | N03 | C18 | H17 | 123.7° | 5.1° |
| C02 | N03 | C18 | H18 | 3.6° | 115.4° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C04 | C05 | N06 | C17 | 55.2° | 55.2° |
| C04 | C05 | N06 | H6 | 120.2° | 119.7° |
| C04 | C05 | N06 | H7 | 120.1° | 119.9° |
| C04 | C05 | N06 | S07 | 170.8° | 124.8° |
| C05 | C04 | H4 | H5 | 121.0° | 120.3° |
| C04 | C05 | H6 | H7 | 119.6° | 120.4° |
| O19 | C02 | C01 | H1 | 0.0° | 95.3° |
| O19 | C02 | C01 | H2 | 120.0° | 144.7° |
| O19 | C02 | C01 | H3 | 120.0° | 24.7° |
| C17 | N06 | C05 | S07 | 134.1° | 180.0° |
| C17 | N06 | S07 | O16 | 51.0° | 156.5° |
| C17 | N06 | S07 | O08 | 175.0° | 23.6° |
| C17 | N06 | S07 | C09 | 67.0° | 90.0° |
| C17 | N06 | C05 | H6 | 65.0° | 64.5° |
| C17 | N06 | C05 | H7 | 175.3° | 175.1° |
| N06 | C17 | H15 | H16 | 120.0° | 120.4° |
| N06 | C17 | C18 | H17 | 64.5° | 169.2° |
| N06 | C17 | C18 | H18 | 175.4° | 70.3° |
| C05 | N06 | S07 | O16 | 176.5° | 23.5° |
| C05 | N06 | S07 | O08 | 52.5° | 156.5° |
| C05 | N06 | S07 | C09 | 65.5° | 90.0° |
| N06 | C05 | C04 | H4 | 176.6° | 70.4° |
| N06 | C05 | C04 | H5 | 62.7° | 169.3° |
| N06 | C05 | H6 | H7 | 119.6° | 120.5° |
| C05 | N06 | C17 | H15 | 173.7° | 175.0° |
| C05 | N06 | C17 | H16 | 66.3° | 64.7° |
| N06 | S07 | O16 | O08 | 121.5° | 123.0° |
| N06 | S07 | O16 | C09 | 115.0° | 114.1° |
| N06 | S07 | O08 | C09 | 115.2° | 114.1° |
| N06 | S07 | C09 | C10 | 85.2° | 90.0° |
| N06 | S07 | C09 | C14 | 91.2° | 90.3° |
| S07 | N06 | C05 | H6 | 69.1° | 115.5° |
| S07 | N06 | C05 | H7 | 50.6° | 5.0° |
| S07 | N06 | C17 | H15 | 51.4° | 5.1° |
| S07 | N06 | C17 | H16 | 68.6° | 115.3° |
| O16 | S07 | O08 | C09 | 123.5° | 122.9° |
| O16 | S07 | C09 | C10 | 31.9° | 23.5° |
| O16 | S07 | C09 | C14 | 151.7° | 156.2° |
| O08 | S07 | C09 | C10 | 157.3° | 156.4° |
| O08 | S07 | C09 | C14 | 26.3° | 23.2° |
| S07 | C09 | C10 | C14 | 176.3° | 179.7° |
| S07 | C09 | C10 | C11 | 176.1° | 179.7° |
| S07 | C09 | C14 | C13 | 175.8° | 179.7° |
| S07 | C09 | C10 | H8 | 3.9° | 0.3° |
| S07 | C09 | C14 | H11 | 4.2° | 0.3° |
| C09 | C10 | C11 | H8 | 180.0° | 179.9° |
| C10 | C09 | C14 | C13 | 0.4° | 0.1° |
| C09 | C10 | C11 | C12 | 0.8° | 0.0° |
| C09 | C10 | C11 | H9 | 179.2° | 180.0° |
| C10 | C09 | C14 | H11 | 179.6° | 179.9° |
| C14 | C09 | C10 | C11 | 0.2° | 0.1° |
| C09 | C14 | C13 | H11 | 180.0° | 180.0° |
| C09 | C14 | C13 | C12 | 1.1° | 0.0° |
| C14 | C09 | C10 | H8 | 179.8° | 180.0° |
| C09 | C14 | C13 | H10 | 178.9° | 180.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.6° | 0.0° |
| C10 | C11 | C12 | C15 | 179.3° | 180.0° |
| C14 | C13 | C12 | C11 | 1.7° | 0.0° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | C15 | 179.3° | 180.0° |
| C11 | C12 | C13 | C15 | 177.5° | 180.0° |
| C12 | C11 | C10 | H8 | 179.2° | 180.0° |
| C11 | C12 | C13 | H10 | 178.2° | 180.0° |
| C11 | C12 | C15 | H12 | 1.4° | 180.0° |
| C11 | C12 | C15 | O1 | 178.6° | 0.1° |
| C13 | C12 | C11 | H9 | 178.4° | 180.0° |
| C12 | C13 | C14 | H11 | 178.9° | 180.0° |
| C13 | C12 | C15 | H12 | 176.3° | 0.0° |
| C13 | C12 | C15 | O1 | 3.8° | 180.0° |
| C15 | C12 | C11 | H9 | 0.7° | 0.0° |
| C15 | C12 | C13 | H10 | 0.7° | 0.0° |
| C12 | C15 | H12 | O1 | 180.0° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C04 | C05 | H6 | 56.4° | 169.9° |
| H4 | C04 | C05 | H7 | 63.3° | 49.6° |
| H5 | C04 | C05 | H6 | 177.1° | 49.6° |
| H5 | C04 | C05 | H7 | 57.4° | 70.7° |
| H8 | C10 | C11 | H9 | 0.8° | 0.0° |
| H10 | C13 | C14 | H11 | 1.1° | 0.0° |
| H15 | C17 | C18 | H17 | 55.5° | 71.1° |
| H15 | C17 | C18 | H18 | 64.6° | 49.5° |
| H16 | C17 | C18 | H17 | 175.5° | 49.3° |
| H16 | C17 | C18 | H18 | 55.4° | 169.8° |
