7PB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | O14 | doub | 1.21Å | 1.23Å | |
| C10 | N09 | sing | 1.35Å | 1.44Å | |
| N09 | C01 | sing | 1.40Å | 1.46Å | |
| C01 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | N07 | sing | 1.40Å | 1.47Å | |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
| N07 | C08 | sing | 1.39Å | 1.50Å | |
| C08 | N15 | sing | 1.33Å | 1.34Å | Aromatic |
| C08 | C19 | doub | 1.39Å | 1.36Å | Aromatic |
| N15 | C16 | doub | 1.32Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | N17 | doub | 1.33Å | 1.32Å | Aromatic |
| C18 | N20 | sing | 1.39Å | 1.45Å | |
| C22 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.44Å | Aromatic |
| C21 | N20 | sing | 1.40Å | 1.52Å | |
| C21 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.37Å | Aromatic |
| C25 | O27 | sing | 1.36Å | 1.49Å | |
| C28 | O27 | sing | 1.43Å | 1.49Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C02 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| N07 | H19 | sing | 0.97Å | 1.00Å | |
| N09 | H20 | sing | 0.97Å | 1.00Å | |
| N20 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C13 | C12 | 60.5° | 60.0° |
| C13 | C11 | C12 | 60.3° | 60.0° |
| C13 | C11 | C10 | 106.9° | 117.5° |
| C13 | C11 | H1 | 122.6° | 117.5° |
| C11 | C13 | H6 | 119.9° | 117.5° |
| C11 | C13 | H7 | 119.9° | 117.5° |
| C13 | C12 | C11 | 59.1° | 60.0° |
| C13 | C12 | H2 | 120.2° | 117.5° |
| C13 | C12 | H3 | 120.1° | 117.5° |
| C12 | C13 | H6 | 119.9° | 117.5° |
| C12 | C13 | H7 | 119.9° | 117.5° |
| C12 | C11 | C10 | 104.9° | 117.5° |
| C12 | C11 | H1 | 122.0° | 117.5° |
| C11 | C12 | H2 | 120.1° | 117.5° |
| C11 | C12 | H3 | 120.1° | 117.5° |
| C11 | C10 | O14 | 115.5° | 120.0° |
| C11 | C10 | N09 | 120.8° | 120.0° |
| C10 | C11 | H1 | 123.3° | 115.6° |
| O14 | C10 | N09 | 122.9° | 120.0° |
| C10 | N09 | C01 | 121.8° | 120.0° |
| C10 | N09 | H20 | 119.1° | 119.9° |
| N09 | C01 | C06 | 122.4° | 120.0° |
| N09 | C01 | C02 | 114.0° | 120.0° |
| C01 | N09 | H20 | 119.1° | 120.1° |
| C06 | C01 | C02 | 122.9° | 120.0° |
| C01 | C06 | C05 | 115.5° | 119.8° |
| C01 | C06 | H12 | 122.3° | 120.1° |
| C01 | C02 | C03 | 119.5° | 120.0° |
| C01 | C02 | H9 | 120.3° | 120.0° |
| C06 | C05 | N07 | 118.2° | 120.0° |
| C06 | C05 | C04 | 123.7° | 119.9° |
| C05 | C06 | H12 | 122.3° | 120.1° |
| C02 | C03 | C04 | 120.3° | 120.2° |
| C03 | C02 | H9 | 120.2° | 120.0° |
| C02 | C03 | H10 | 119.9° | 119.9° |
| N07 | C05 | C04 | 118.0° | 120.1° |
| C05 | N07 | C08 | 122.6° | 120.0° |
| C05 | N07 | H19 | 118.7° | 120.0° |
| C05 | C04 | C03 | 117.8° | 120.1° |
| C05 | C04 | H11 | 121.1° | 119.9° |
| C04 | C03 | H10 | 119.8° | 119.9° |
| C03 | C04 | H11 | 121.1° | 120.0° |
| N07 | C08 | N15 | 116.1° | 120.5° |
| N07 | C08 | C19 | 124.2° | 120.5° |
| C08 | N07 | H19 | 118.7° | 120.0° |
| N15 | C08 | C19 | 119.4° | 119.0° |
| C08 | N15 | C16 | 123.4° | 120.9° |
| C08 | C19 | C18 | 116.5° | 118.3° |
| C08 | C19 | H4 | 121.7° | 120.8° |
| N15 | C16 | N17 | 116.2° | 121.9° |
| N15 | C16 | H13 | 121.9° | 119.0° |
| C19 | C18 | N17 | 122.6° | 119.0° |
| C19 | C18 | N20 | 122.7° | 120.5° |
| C18 | C19 | H4 | 121.7° | 120.9° |
| C16 | N17 | C18 | 121.5° | 120.9° |
| N17 | C16 | H13 | 121.9° | 119.1° |
| N17 | C18 | N20 | 114.6° | 120.5° |
| C18 | N20 | C21 | 121.5° | 120.0° |
| C18 | N20 | H21 | 119.2° | 119.9° |
| C23 | C22 | C21 | 119.8° | 120.0° |
| C22 | C23 | C24 | 118.0° | 120.1° |
| C23 | C22 | H8 | 120.1° | 120.0° |
| C22 | C23 | H14 | 121.0° | 119.9° |
| C22 | C21 | N20 | 121.1° | 120.1° |
| C22 | C21 | C26 | 120.7° | 119.9° |
| C21 | C22 | H8 | 120.1° | 120.0° |
| C23 | C24 | C25 | 119.8° | 120.1° |
| C23 | C24 | H5 | 120.1° | 120.0° |
| C24 | C23 | H14 | 121.0° | 120.0° |
| N20 | C21 | C26 | 117.6° | 120.1° |
| C21 | N20 | H21 | 119.2° | 120.0° |
| C21 | C26 | C25 | 120.2° | 119.9° |
| C21 | C26 | H15 | 119.9° | 120.0° |
| C24 | C25 | C26 | 120.8° | 120.0° |
| C24 | C25 | O27 | 119.5° | 120.0° |
| C25 | C24 | H5 | 120.1° | 120.0° |
| C26 | C25 | O27 | 118.8° | 120.0° |
| C25 | C26 | H15 | 119.9° | 120.1° |
| C25 | O27 | C28 | 114.0° | 117.0° |
| O27 | C28 | H16 | 109.5° | 109.5° |
| O27 | C28 | H17 | 109.4° | 109.5° |
| O27 | C28 | H18 | 109.4° | 109.5° |
| H2 | C12 | H3 | 109.5° | 115.6° |
| H6 | C13 | H7 | 109.5° | 115.5° |
| H16 | C28 | H17 | 109.5° | 109.5° |
| H16 | C28 | H18 | 109.4° | 109.5° |
| H17 | C28 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C13 | C12 | H6 | 109.6° | 107.5° |
| C11 | C13 | C12 | H7 | 109.6° | 107.5° |
| C13 | C11 | C12 | C10 | 101.3° | 107.5° |
| C13 | C11 | C12 | H1 | 112.0° | 107.5° |
| C13 | C11 | C10 | H1 | 150.8° | 145.8° |
| C13 | C11 | C10 | O14 | 23.4° | 68.6° |
| C13 | C11 | C10 | N09 | 166.9° | 111.4° |
| C11 | C13 | C12 | H2 | 109.2° | 107.5° |
| C11 | C13 | C12 | H3 | 109.2° | 107.5° |
| C11 | C13 | H6 | H7 | 144.5° | 145.7° |
| C13 | C12 | H2 | H3 | 145.3° | 145.7° |
| C12 | C13 | H6 | H7 | 144.4° | 145.6° |
| C12 | C11 | C10 | H1 | 146.2° | 145.6° |
| C12 | C11 | C10 | O14 | 39.6° | 0.1° |
| C12 | C11 | C10 | N09 | 130.2° | 179.9° |
| C11 | C12 | H2 | H3 | 145.2° | 145.7° |
| C11 | C10 | O14 | N09 | 169.5° | 180.0° |
| C11 | C10 | N09 | C01 | 179.6° | 176.5° |
| C10 | C11 | C12 | H2 | 149.5° | 0.1° |
| C10 | C11 | C12 | H3 | 8.0° | 145.0° |
| C10 | C11 | C13 | H6 | 152.6° | 145.0° |
| C10 | C11 | C13 | H7 | 11.8° | 0.0° |
| C11 | C10 | N09 | H20 | 0.4° | 3.5° |
| O14 | C10 | N09 | C01 | 10.6° | 3.4° |
| O14 | C10 | C11 | H1 | 174.2° | 145.7° |
| O14 | C10 | N09 | H20 | 169.4° | 176.5° |
| C10 | N09 | C01 | H20 | 180.0° | 179.9° |
| C10 | N09 | C01 | C06 | 12.7° | 35.7° |
| C10 | N09 | C01 | C02 | 176.8° | 144.0° |
| N09 | C10 | C11 | H1 | 16.0° | 34.3° |
| N09 | C01 | C06 | C02 | 169.7° | 179.8° |
| N09 | C01 | C06 | C05 | 175.7° | 179.7° |
| N09 | C01 | C02 | C03 | 175.0° | 179.7° |
| N09 | C01 | C02 | H9 | 5.0° | 0.3° |
| N09 | C01 | C06 | H12 | 4.3° | 0.3° |
| C01 | C06 | C05 | H12 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 4.5° | 0.0° |
| C01 | C06 | C05 | N07 | 177.1° | 180.0° |
| C01 | C06 | C05 | C04 | 4.1° | 0.0° |
| C06 | C01 | C02 | H9 | 175.4° | 179.9° |
| C06 | C01 | N09 | H20 | 167.3° | 144.2° |
| C02 | C01 | C06 | C05 | 6.0° | 0.0° |
| C01 | C02 | C03 | H9 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.7° | 0.0° |
| C01 | C02 | C03 | H10 | 179.3° | 180.0° |
| C02 | C01 | C06 | H12 | 174.0° | 180.0° |
| C02 | C01 | N09 | H20 | 3.2° | 36.1° |
| C06 | C05 | N07 | C04 | 178.9° | 180.0° |
| C06 | C05 | C04 | C03 | 0.6° | 0.1° |
| C06 | C05 | N07 | C08 | 162.2° | 149.8° |
| C06 | C05 | C04 | H11 | 179.4° | 180.0° |
| C06 | C05 | N07 | H19 | 17.7° | 30.3° |
| C02 | C03 | C04 | C05 | 1.1° | 0.1° |
| C02 | C03 | C04 | H10 | 180.0° | 179.9° |
| C02 | C03 | C04 | H11 | 178.9° | 180.0° |
| N07 | C05 | C04 | C03 | 179.5° | 180.0° |
| C05 | N07 | C08 | H19 | 180.0° | 179.9° |
| C05 | N07 | C08 | N15 | 149.8° | 3.7° |
| C05 | N07 | C08 | C19 | 36.3° | 176.3° |
| N07 | C05 | C04 | H11 | 0.5° | 0.0° |
| N07 | C05 | C06 | H12 | 2.9° | 0.0° |
| C05 | C04 | C03 | H11 | 180.0° | 179.9° |
| C04 | C05 | N07 | C08 | 18.9° | 30.2° |
| C05 | C04 | C03 | H10 | 178.9° | 180.0° |
| C04 | C05 | C06 | H12 | 175.9° | 180.0° |
| C04 | C05 | N07 | H19 | 161.1° | 149.8° |
| C04 | C03 | C02 | H9 | 179.3° | 180.0° |
| N07 | C08 | N15 | C19 | 174.2° | 179.9° |
| N07 | C08 | N15 | C16 | 178.9° | 179.9° |
| N07 | C08 | C19 | C18 | 177.3° | 179.9° |
| N07 | C08 | C19 | H4 | 2.7° | 0.2° |
| N15 | C08 | C19 | C18 | 3.6° | 0.0° |
| C08 | N15 | C16 | N17 | 5.9° | 0.4° |
| N15 | C08 | C19 | H4 | 176.4° | 179.8° |
| C08 | N15 | C16 | H13 | 174.1° | 179.7° |
| N15 | C08 | N07 | H19 | 30.2° | 176.3° |
| C19 | C08 | N15 | C16 | 6.9° | 0.0° |
| C08 | C19 | C18 | H4 | 180.0° | 179.8° |
| C08 | C19 | C18 | N17 | 0.3° | 0.3° |
| C08 | C19 | C18 | N20 | 178.0° | 179.7° |
| C19 | C08 | N07 | H19 | 143.7° | 3.8° |
| N15 | C16 | N17 | H13 | 180.0° | 179.3° |
| N15 | C16 | N17 | C18 | 1.8° | 0.7° |
| C19 | C18 | N17 | C16 | 1.1° | 0.6° |
| C19 | C18 | N17 | N20 | 177.9° | 180.0° |
| C19 | C18 | N20 | C21 | 7.4° | 171.1° |
| C19 | C18 | N20 | H21 | 172.6° | 8.9° |
| C16 | N17 | C18 | N20 | 179.0° | 179.4° |
| N17 | C18 | N20 | C21 | 174.7° | 8.9° |
| N17 | C18 | C19 | H4 | 179.8° | 179.9° |
| C18 | N17 | C16 | H13 | 178.2° | 180.0° |
| N17 | C18 | N20 | H21 | 5.3° | 171.1° |
| C18 | N20 | C21 | C22 | 59.3° | 43.8° |
| C18 | N20 | C21 | H21 | 180.0° | 180.0° |
| C18 | N20 | C21 | C26 | 129.8° | 135.5° |
| N20 | C18 | C19 | H4 | 2.0° | 0.0° |
| C23 | C22 | C21 | H8 | 180.0° | 179.6° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | N20 | 174.1° | 180.0° |
| C23 | C22 | C21 | C26 | 3.4° | 0.7° |
| C22 | C23 | C24 | C25 | 1.5° | 0.1° |
| C22 | C23 | C24 | H5 | 178.5° | 179.8° |
| C21 | C22 | C23 | C24 | 1.9° | 0.5° |
| C22 | C21 | N20 | C26 | 170.9° | 179.2° |
| C22 | C21 | C26 | C25 | 9.3° | 0.5° |
| C21 | C22 | C23 | H14 | 178.1° | 179.5° |
| C22 | C21 | C26 | H15 | 170.7° | 180.0° |
| C22 | C21 | N20 | H21 | 120.7° | 136.2° |
| C23 | C24 | C25 | H5 | 180.0° | 179.7° |
| C23 | C24 | C25 | C26 | 4.3° | 0.3° |
| C23 | C24 | C25 | O27 | 172.8° | 179.7° |
| C24 | C23 | C22 | H8 | 178.1° | 180.0° |
| N20 | C21 | C26 | C25 | 179.8° | 179.7° |
| N20 | C21 | C22 | H8 | 6.0° | 0.4° |
| N20 | C21 | C26 | H15 | 0.3° | 0.8° |
| C21 | C26 | C25 | C24 | 9.7° | 0.0° |
| C21 | C26 | C25 | H15 | 180.0° | 179.5° |
| C21 | C26 | C25 | O27 | 178.3° | 180.0° |
| C26 | C21 | C22 | H8 | 176.6° | 179.7° |
| C26 | C21 | N20 | H21 | 50.2° | 44.5° |
| C24 | C25 | C26 | O27 | 168.6° | 180.0° |
| C24 | C25 | O27 | C28 | 10.8° | 0.0° |
| C25 | C24 | C23 | H14 | 178.5° | 179.9° |
| C24 | C25 | C26 | H15 | 170.3° | 179.5° |
| C26 | C25 | O27 | C28 | 179.5° | 180.0° |
| C26 | C25 | C24 | H5 | 175.7° | 180.0° |
| O27 | C25 | C24 | H5 | 7.2° | 0.0° |
| O27 | C25 | C26 | H15 | 1.7° | 0.5° |
| C25 | O27 | C28 | H16 | 180.0° | 60.0° |
| C25 | O27 | C28 | H17 | 60.0° | 60.0° |
| C25 | O27 | C28 | H18 | 60.0° | 180.0° |
| O27 | C28 | H16 | H17 | 120.0° | 120.0° |
| O27 | C28 | H16 | H18 | 120.0° | 120.0° |
| O27 | C28 | H17 | H18 | 120.0° | 120.0° |
| H1 | C11 | C12 | H2 | 2.7° | 145.0° |
| H1 | C11 | C12 | H3 | 138.8° | 0.0° |
| H1 | C11 | C13 | H6 | 1.5° | 0.1° |
| H1 | C11 | C13 | H7 | 139.3° | 145.1° |
| H2 | C12 | C13 | H6 | 0.4° | 145.0° |
| H2 | C12 | C13 | H7 | 141.2° | 0.0° |
| H3 | C12 | C13 | H6 | 141.2° | 0.0° |
| H3 | C12 | C13 | H7 | 0.4° | 145.0° |
| H5 | C24 | C23 | H14 | 1.5° | 0.3° |
| H8 | C22 | C23 | H14 | 1.9° | 0.1° |
| H9 | C02 | C03 | H10 | 0.8° | 0.1° |
| H10 | C03 | C04 | H11 | 1.1° | 0.1° |
| H16 | C28 | H17 | H18 | 120.0° | 120.0° |
