828
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N09 | sing | 1.46Å | 1.48Å | |
| N09 | N11 | sing | 1.40Å | 1.35Å | Aromatic |
| N09 | C08 | sing | 1.35Å | 1.29Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.37Å | Aromatic |
| C08 | C07 | doub | 1.37Å | 1.41Å | Aromatic |
| C12 | C07 | sing | 1.41Å | 1.35Å | Aromatic |
| C07 | C06 | sing | 1.43Å | 1.46Å | |
| C06 | C05 | trip | 1.17Å | 1.19Å | |
| C05 | C04 | sing | 1.47Å | 1.46Å | |
| C04 | N03 | sing | 1.47Å | 1.45Å | |
| N03 | C13 | sing | 1.36Å | 1.40Å | |
| N03 | C02 | sing | 1.35Å | 1.38Å | |
| O01 | C02 | doub | 1.22Å | 1.23Å | |
| C13 | N14 | doub | 1.30Å | 1.41Å | |
| C02 | C16 | sing | 1.41Å | 1.48Å | |
| N14 | C15 | sing | 1.34Å | 1.40Å | |
| C16 | C15 | doub | 1.40Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.39Å | Aromatic |
| O21 | S20 | doub | 1.42Å | 1.45Å | |
| C15 | N25 | sing | 1.37Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.48Å | 1.48Å | |
| C18 | C19 | doub | 1.33Å | 1.35Å | |
| C17 | C24 | doub | 1.36Å | 1.39Å | Aromatic |
| S20 | C19 | sing | 1.76Å | 1.73Å | |
| S20 | N22 | sing | 1.66Å | 1.42Å | |
| S20 | O23 | doub | 1.42Å | 1.46Å | |
| N25 | C24 | sing | 1.37Å | 1.32Å | Aromatic |
| N25 | C26 | sing | 1.47Å | 1.43Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| O36 | C27 | doub | 1.21Å | 1.18Å | |
| C27 | N28 | sing | 1.35Å | 1.41Å | |
| N28 | C29 | sing | 1.40Å | 1.44Å | |
| C30 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C34 | sing | 1.40Å | 1.42Å | Aromatic |
| C31 | N32 | doub | 1.32Å | 1.35Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C34 | CL35 | sing | 1.74Å | 1.73Å | |
| N32 | C33 | sing | 1.32Å | 1.32Å | Aromatic |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.08Å | 1.08Å | |
| C31 | H15 | sing | 1.08Å | 1.08Å | |
| C33 | H16 | sing | 1.08Å | 1.08Å | |
| N22 | H17 | sing | 0.97Å | 1.00Å | |
| N22 | H18 | sing | 0.97Å | 1.00Å | |
| N28 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N09 | N11 | 121.9° | 125.9° |
| C10 | N09 | C08 | 125.0° | 125.8° |
| N09 | C10 | H4 | 109.5° | 109.5° |
| N09 | C10 | H5 | 109.5° | 109.5° |
| N09 | C10 | H6 | 109.5° | 109.5° |
| N11 | N09 | C08 | 113.1° | 108.3° |
| N09 | N11 | C12 | 106.9° | 108.6° |
| N09 | C08 | C07 | 104.2° | 107.5° |
| N09 | C08 | H3 | 127.9° | 126.3° |
| N11 | C12 | C07 | 106.0° | 108.1° |
| N11 | C12 | H7 | 127.0° | 126.0° |
| C08 | C07 | C12 | 109.8° | 107.5° |
| C08 | C07 | C06 | 125.1° | 126.2° |
| C07 | C08 | H3 | 127.9° | 126.2° |
| C12 | C07 | C06 | 125.1° | 126.3° |
| C07 | C12 | H7 | 127.0° | 125.9° |
| C07 | C06 | C05 | 178.4° | 179.9° |
| C06 | C05 | C04 | 173.4° | 179.9° |
| C05 | C04 | N03 | 116.9° | 109.5° |
| C05 | C04 | H1 | 107.6° | 109.5° |
| C05 | C04 | H2 | 107.6° | 109.5° |
| C04 | N03 | C13 | 116.3° | 119.9° |
| C04 | N03 | C02 | 120.0° | 119.9° |
| N03 | C04 | H1 | 107.6° | 109.4° |
| N03 | C04 | H2 | 107.6° | 109.4° |
| C13 | N03 | C02 | 123.7° | 120.2° |
| N03 | C13 | N14 | 120.5° | 122.4° |
| N03 | C13 | H8 | 119.8° | 118.8° |
| N03 | C02 | O01 | 122.2° | 120.9° |
| N03 | C02 | C16 | 115.6° | 118.1° |
| O01 | C02 | C16 | 122.3° | 120.9° |
| C13 | N14 | C15 | 116.1° | 121.4° |
| N14 | C13 | H8 | 119.8° | 118.9° |
| C02 | C16 | C15 | 119.3° | 119.0° |
| C02 | C16 | C17 | 133.2° | 134.7° |
| N14 | C15 | C16 | 124.8° | 119.0° |
| N14 | C15 | N25 | 127.2° | 133.5° |
| C15 | C16 | C17 | 107.5° | 106.3° |
| C16 | C15 | N25 | 107.9° | 107.5° |
| C16 | C17 | C18 | 123.6° | 126.8° |
| C16 | C17 | C24 | 106.8° | 106.3° |
| O21 | S20 | C19 | 110.3° | 106.4° |
| O21 | S20 | N22 | 103.8° | 106.4° |
| O21 | S20 | O23 | 110.1° | 123.1° |
| C15 | N25 | C24 | 109.8° | 110.5° |
| C15 | N25 | C26 | 123.7° | 124.7° |
| C17 | C18 | C19 | 120.8° | 120.0° |
| C18 | C17 | C24 | 129.6° | 126.8° |
| C17 | C18 | H9 | 119.6° | 120.0° |
| C18 | C19 | S20 | 115.7° | 120.0° |
| C19 | C18 | H9 | 119.6° | 120.0° |
| C18 | C19 | H10 | 122.2° | 120.0° |
| C17 | C24 | N25 | 107.9° | 109.4° |
| C17 | C24 | H11 | 126.1° | 125.3° |
| C19 | S20 | N22 | 101.6° | 107.2° |
| C19 | S20 | O23 | 109.7° | 106.4° |
| S20 | C19 | H10 | 122.1° | 120.0° |
| N22 | S20 | O23 | 120.9° | 106.4° |
| S20 | N22 | H17 | 109.5° | 120.0° |
| S20 | N22 | H18 | 109.5° | 120.0° |
| C24 | N25 | C26 | 126.5° | 124.8° |
| N25 | C24 | H11 | 126.0° | 125.2° |
| N25 | C26 | C27 | 113.3° | 109.5° |
| N25 | C26 | H12 | 108.5° | 109.4° |
| N25 | C26 | H13 | 108.5° | 109.5° |
| C26 | C27 | O36 | 124.2° | 120.0° |
| C26 | C27 | N28 | 114.7° | 120.0° |
| C27 | C26 | H12 | 108.5° | 109.5° |
| C27 | C26 | H13 | 108.5° | 109.5° |
| O36 | C27 | N28 | 121.0° | 120.1° |
| C27 | N28 | C29 | 125.8° | 120.0° |
| C27 | N28 | H19 | 117.1° | 120.1° |
| N28 | C29 | C30 | 123.7° | 120.9° |
| N28 | C29 | C34 | 119.7° | 120.8° |
| C29 | N28 | H19 | 117.1° | 120.0° |
| C29 | C30 | C31 | 120.8° | 119.1° |
| C30 | C29 | C34 | 116.4° | 118.3° |
| C29 | C30 | H14 | 119.6° | 120.4° |
| C30 | C31 | N32 | 120.4° | 120.8° |
| C31 | C30 | H14 | 119.6° | 120.5° |
| C30 | C31 | H15 | 119.8° | 119.6° |
| C29 | C34 | C33 | 120.2° | 119.0° |
| C29 | C34 | CL35 | 121.3° | 120.5° |
| C31 | N32 | C33 | 120.9° | 121.9° |
| N32 | C31 | H15 | 119.8° | 119.6° |
| C33 | C34 | CL35 | 118.5° | 120.5° |
| C34 | C33 | N32 | 121.3° | 120.9° |
| C34 | C33 | H16 | 119.3° | 119.6° |
| N32 | C33 | H16 | 119.4° | 119.6° |
| H1 | C04 | H2 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.4° | 109.5° |
| H4 | C10 | H6 | 109.5° | 109.4° |
| H5 | C10 | H6 | 109.4° | 109.4° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H17 | N22 | H18 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N09 | N11 | C08 | 179.7° | 180.0° |
| C10 | N09 | N11 | C12 | 179.6° | 180.0° |
| C10 | N09 | C08 | C07 | 179.7° | 179.8° |
| C10 | N09 | C08 | H3 | 0.3° | 0.1° |
| N09 | C10 | H4 | H5 | 120.0° | 120.1° |
| N09 | C10 | H4 | H6 | 120.0° | 120.0° |
| N09 | C10 | H5 | H6 | 120.0° | 120.0° |
| N11 | N09 | C08 | C07 | 0.6° | 0.2° |
| N09 | N11 | C12 | C07 | 0.4° | 0.1° |
| N11 | N09 | C08 | H3 | 179.4° | 179.8° |
| N11 | N09 | C10 | H4 | 0.0° | 90.0° |
| N11 | N09 | C10 | H5 | 120.0° | 149.9° |
| N11 | N09 | C10 | H6 | 120.0° | 30.0° |
| N09 | N11 | C12 | H7 | 179.5° | 179.8° |
| C08 | N09 | N11 | C12 | 0.7° | 0.0° |
| N09 | C08 | C07 | H3 | 180.0° | 180.0° |
| N09 | C08 | C07 | C12 | 0.3° | 0.3° |
| N09 | C08 | C07 | C06 | 179.7° | 180.0° |
| C08 | N09 | C10 | H4 | 179.7° | 90.0° |
| C08 | N09 | C10 | H5 | 60.3° | 30.0° |
| C08 | N09 | C10 | H6 | 59.7° | 150.0° |
| N11 | C12 | C07 | C08 | 0.1° | 0.3° |
| N11 | C12 | C07 | H7 | 180.0° | 179.9° |
| N11 | C12 | C07 | C06 | 179.9° | 180.0° |
| C08 | C07 | C12 | C06 | 180.0° | 179.7° |
| C08 | C07 | C06 | C05 | 58.9° | 178.4° |
| C08 | C07 | C12 | H7 | 179.9° | 179.6° |
| C12 | C07 | C06 | C05 | 121.1° | 1.9° |
| C12 | C07 | C08 | H3 | 179.7° | 179.8° |
| C07 | C06 | C05 | C04 | 11.8° | 167.5° |
| C06 | C07 | C08 | H3 | 0.3° | 0.0° |
| C06 | C07 | C12 | H7 | 0.1° | 0.1° |
| C06 | C05 | C04 | N03 | 176.1° | 169.0° |
| C06 | C05 | C04 | H1 | 62.8° | 71.0° |
| C06 | C05 | C04 | H2 | 55.0° | 49.1° |
| C05 | C04 | N03 | H1 | 121.1° | 120.0° |
| C05 | C04 | N03 | H2 | 121.1° | 120.1° |
| C05 | C04 | N03 | C13 | 112.1° | 90.0° |
| C05 | C04 | N03 | C02 | 68.0° | 90.0° |
| C05 | C04 | H1 | H2 | 116.6° | 120.1° |
| C04 | N03 | C13 | C02 | 179.9° | 180.0° |
| C04 | N03 | C02 | O01 | 0.2° | 0.3° |
| C04 | N03 | C13 | N14 | 179.3° | 180.0° |
| C04 | N03 | C02 | C16 | 179.3° | 180.0° |
| N03 | C04 | H1 | H2 | 116.6° | 119.9° |
| C04 | N03 | C13 | H8 | 0.6° | 0.0° |
| C13 | N03 | C02 | O01 | 179.7° | 179.7° |
| N03 | C13 | N14 | H8 | 180.0° | 180.0° |
| C13 | N03 | C02 | C16 | 0.7° | 0.0° |
| N03 | C13 | N14 | C15 | 0.2° | 0.0° |
| C13 | N03 | C04 | H1 | 126.8° | 30.0° |
| C13 | N03 | C04 | H2 | 8.9° | 150.0° |
| N03 | C02 | O01 | C16 | 179.0° | 179.8° |
| C02 | N03 | C13 | N14 | 0.6° | 0.0° |
| N03 | C02 | C16 | C15 | 0.4° | 0.0° |
| N03 | C02 | C16 | C17 | 179.2° | 180.0° |
| C02 | N03 | C04 | H1 | 53.1° | 150.0° |
| C02 | N03 | C04 | H2 | 171.0° | 30.0° |
| C02 | N03 | C13 | H8 | 179.4° | 180.0° |
| O01 | C02 | C16 | C15 | 179.5° | 179.8° |
| O01 | C02 | C16 | C17 | 0.1° | 0.2° |
| C13 | N14 | C15 | C16 | 0.0° | 0.0° |
| C13 | N14 | C15 | N25 | 179.8° | 179.9° |
| C02 | C16 | C15 | N14 | 0.1° | 0.0° |
| C02 | C16 | C15 | C17 | 179.7° | 180.0° |
| C02 | C16 | C15 | N25 | 179.8° | 180.0° |
| C02 | C16 | C17 | C18 | 0.5° | 0.0° |
| C02 | C16 | C17 | C24 | 179.6° | 180.0° |
| N14 | C15 | C16 | N25 | 179.8° | 180.0° |
| N14 | C15 | C16 | C17 | 179.6° | 180.0° |
| N14 | C15 | N25 | C24 | 179.9° | 180.0° |
| N14 | C15 | N25 | C26 | 0.6° | 0.0° |
| C15 | N14 | C13 | H8 | 179.8° | 180.0° |
| C15 | C16 | C17 | C18 | 179.9° | 180.0° |
| C15 | C16 | C17 | C24 | 0.8° | 0.0° |
| C16 | C15 | N25 | C24 | 0.1° | 0.0° |
| C16 | C15 | N25 | C26 | 179.6° | 180.0° |
| C17 | C16 | C15 | N25 | 0.6° | 0.0° |
| C16 | C17 | C18 | C24 | 178.9° | 180.0° |
| C16 | C17 | C18 | C19 | 158.2° | 180.0° |
| C16 | C17 | C24 | N25 | 0.7° | 0.0° |
| C16 | C17 | C18 | H9 | 21.8° | 0.0° |
| C16 | C17 | C24 | H11 | 179.3° | 179.9° |
| O21 | S20 | C19 | C18 | 33.9° | 131.4° |
| O21 | S20 | C19 | N22 | 109.6° | 113.6° |
| O21 | S20 | C19 | O23 | 121.4° | 132.9° |
| O21 | S20 | N22 | O23 | 123.9° | 132.9° |
| O21 | S20 | C19 | H10 | 146.1° | 48.5° |
| O21 | S20 | N22 | H17 | 180.0° | 66.4° |
| O21 | S20 | N22 | H18 | 60.0° | 113.5° |
| C15 | N25 | C24 | C17 | 0.4° | 0.0° |
| C15 | N25 | C24 | C26 | 179.5° | 180.0° |
| C15 | N25 | C26 | C27 | 81.3° | 85.0° |
| C15 | N25 | C24 | H11 | 179.6° | 179.9° |
| C15 | N25 | C26 | H12 | 39.2° | 35.0° |
| C15 | N25 | C26 | H13 | 158.1° | 155.0° |
| C17 | C18 | C19 | H9 | 180.0° | 180.0° |
| C17 | C18 | C19 | S20 | 174.2° | 180.0° |
| C18 | C17 | C24 | N25 | 179.8° | 180.0° |
| C17 | C18 | C19 | H10 | 5.8° | 0.1° |
| C18 | C17 | C24 | H11 | 0.2° | 0.1° |
| C19 | C18 | C17 | C24 | 20.7° | 0.0° |
| C18 | C19 | S20 | H10 | 180.0° | 179.9° |
| C18 | C19 | S20 | N22 | 143.5° | 115.0° |
| C18 | C19 | S20 | O23 | 87.5° | 1.5° |
| C17 | C24 | N25 | H11 | 180.0° | 179.9° |
| C17 | C24 | N25 | C26 | 179.1° | 180.0° |
| C24 | C17 | C18 | H9 | 159.3° | 180.0° |
| C19 | S20 | N22 | O23 | 121.6° | 113.5° |
| S20 | C19 | C18 | H9 | 5.8° | 0.0° |
| C19 | S20 | N22 | H17 | 65.5° | 180.0° |
| C19 | S20 | N22 | H18 | 54.5° | 0.0° |
| N22 | S20 | C19 | H10 | 36.5° | 65.1° |
| S20 | N22 | H17 | H18 | 120.0° | 179.9° |
| O23 | S20 | C19 | H10 | 92.6° | 178.6° |
| O23 | S20 | N22 | H17 | 56.1° | 66.5° |
| O23 | S20 | N22 | H18 | 176.1° | 113.6° |
| C24 | N25 | C26 | C27 | 98.1° | 95.0° |
| C24 | N25 | C26 | H12 | 141.3° | 145.0° |
| C24 | N25 | C26 | H13 | 22.5° | 25.0° |
| N25 | C26 | C27 | H12 | 120.6° | 120.0° |
| N25 | C26 | C27 | H13 | 120.6° | 120.0° |
| N25 | C26 | C27 | O36 | 12.0° | 0.0° |
| N25 | C26 | C27 | N28 | 165.1° | 180.0° |
| C26 | N25 | C24 | H11 | 0.9° | 0.1° |
| N25 | C26 | H12 | H13 | 118.3° | 120.0° |
| C26 | C27 | O36 | N28 | 176.9° | 180.0° |
| C26 | C27 | N28 | C29 | 175.8° | 175.8° |
| C27 | C26 | H12 | H13 | 118.3° | 120.0° |
| C26 | C27 | N28 | H19 | 4.2° | 4.2° |
| O36 | C27 | N28 | C29 | 7.0° | 4.2° |
| O36 | C27 | C26 | H12 | 108.5° | 120.0° |
| O36 | C27 | C26 | H13 | 132.6° | 120.0° |
| O36 | C27 | N28 | H19 | 173.0° | 175.8° |
| C27 | N28 | C29 | H19 | 180.0° | 180.0° |
| C27 | N28 | C29 | C30 | 17.1° | 34.0° |
| C27 | N28 | C29 | C34 | 168.0° | 146.2° |
| N28 | C27 | C26 | H12 | 74.4° | 60.0° |
| N28 | C27 | C26 | H13 | 44.5° | 60.0° |
| N28 | C29 | C30 | C34 | 175.0° | 179.8° |
| N28 | C29 | C30 | C31 | 177.0° | 179.7° |
| N28 | C29 | C34 | C33 | 177.4° | 179.7° |
| N28 | C29 | C34 | CL35 | 5.0° | 0.2° |
| N28 | C29 | C30 | H14 | 3.0° | 0.2° |
| C29 | C30 | C31 | H14 | 180.0° | 180.0° |
| C29 | C30 | C31 | N32 | 1.3° | 0.0° |
| C30 | C29 | C34 | C33 | 2.1° | 0.1° |
| C30 | C29 | C34 | CL35 | 179.8° | 180.0° |
| C29 | C30 | C31 | H15 | 178.7° | 180.0° |
| C30 | C29 | N28 | H19 | 162.9° | 146.0° |
| C31 | C30 | C29 | C34 | 2.0° | 0.0° |
| C30 | C31 | N32 | H15 | 180.0° | 180.0° |
| C30 | C31 | N32 | C33 | 0.7° | 0.0° |
| C29 | C34 | C33 | CL35 | 177.8° | 180.0° |
| C29 | C34 | C33 | N32 | 1.6° | 0.1° |
| C34 | C29 | C30 | H14 | 178.0° | 180.0° |
| C29 | C34 | C33 | H16 | 178.4° | 180.0° |
| C34 | C29 | N28 | H19 | 12.0° | 33.8° |
| C31 | N32 | C33 | C34 | 0.8° | 0.1° |
| N32 | C31 | C30 | H14 | 178.7° | 180.0° |
| C31 | N32 | C33 | H16 | 179.2° | 180.0° |
| C34 | C33 | N32 | H16 | 180.0° | 179.9° |
| CL35 | C34 | C33 | N32 | 179.3° | 180.0° |
| CL35 | C34 | C33 | H16 | 0.6° | 0.0° |
| C33 | N32 | C31 | H15 | 179.3° | 180.0° |
| H4 | C10 | H5 | H6 | 120.0° | 119.9° |
| H9 | C18 | C19 | H10 | 174.2° | 179.9° |
| H14 | C30 | C31 | H15 | 1.3° | 0.0° |
