XRR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C02 | sing | 1.37Å | 1.44Å | |
| C02 | N03 | sing | 1.36Å | 1.46Å | |
| C02 | N01 | doub | 1.31Å | 1.45Å | |
| N03 | C04 | sing | 1.35Å | 1.43Å | |
| C04 | O10 | doub | 1.22Å | 1.19Å | |
| C04 | C08 | sing | 1.43Å | 1.51Å | |
| N01 | C09 | sing | 1.35Å | 1.46Å | |
| C09 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C09 | S07 | sing | 1.76Å | 1.68Å | Aromatic |
| C08 | C05 | sing | 1.45Å | 1.44Å | Aromatic |
| C05 | C06 | doub | 1.32Å | 1.40Å | Aromatic |
| S07 | C06 | sing | 1.75Å | 1.69Å | Aromatic |
| C06 | C29 | sing | 1.51Å | 1.52Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C31 | C32 | sing | 1.51Å | 1.53Å | |
| C32 | C14 | sing | 1.38Å | 1.44Å | Aromatic |
| C32 | C15 | doub | 1.34Å | 1.41Å | Aromatic |
| C14 | C12 | doub | 1.37Å | 1.41Å | Aromatic |
| C15 | S13 | sing | 1.71Å | 1.69Å | Aromatic |
| O28 | C26 | doub | 1.21Å | 1.27Å | |
| C12 | S13 | sing | 1.76Å | 1.69Å | Aromatic |
| C12 | C17 | sing | 1.47Å | 1.53Å | |
| C26 | O27 | sing | 1.34Å | 1.26Å | |
| C26 | C20 | sing | 1.51Å | 1.53Å | |
| N19 | C17 | sing | 1.35Å | 1.44Å | |
| N19 | C20 | sing | 1.47Å | 1.45Å | |
| C17 | O18 | doub | 1.22Å | 1.19Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| O25 | C23 | doub | 1.21Å | 1.26Å | |
| C22 | C23 | sing | 1.51Å | 1.54Å | |
| C23 | O24 | sing | 1.34Å | 1.27Å | |
| N11 | H1 | sing | 0.97Å | 1.00Å | |
| N11 | H2 | sing | 0.97Å | 1.00Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| N19 | H5 | sing | 0.97Å | 1.00Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| O24 | H11 | sing | 0.97Å | 0.95Å | |
| O27 | H12 | sing | 0.97Å | 0.95Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C05 | H19 | sing | 1.08Å | 1.08Å | |
| N03 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C02 | N03 | 121.1° | 119.2° |
| N11 | C02 | N01 | 118.7° | 119.2° |
| C02 | N11 | H1 | 120.0° | 120.0° |
| C02 | N11 | H2 | 120.0° | 120.0° |
| N03 | C02 | N01 | 120.2° | 121.6° |
| C02 | N03 | C04 | 120.3° | 120.2° |
| C02 | N03 | H20 | 119.8° | 119.8° |
| C02 | N01 | C09 | 118.9° | 121.6° |
| N03 | C04 | O10 | 121.0° | 120.5° |
| N03 | C04 | C08 | 119.1° | 118.9° |
| C04 | N03 | H20 | 119.8° | 119.9° |
| O10 | C04 | C08 | 119.8° | 120.6° |
| C04 | C08 | C09 | 119.8° | 118.0° |
| C04 | C08 | C05 | 124.9° | 129.9° |
| N01 | C09 | C08 | 121.7° | 119.6° |
| N01 | C09 | S07 | 132.7° | 130.7° |
| C08 | C09 | S07 | 105.6° | 109.6° |
| C09 | C08 | C05 | 115.3° | 112.1° |
| C09 | S07 | C06 | 99.8° | 92.2° |
| C08 | C05 | C06 | 112.5° | 114.8° |
| C08 | C05 | H19 | 123.7° | 122.6° |
| C05 | C06 | S07 | 106.7° | 111.3° |
| C05 | C06 | C29 | 128.7° | 124.3° |
| C06 | C05 | H19 | 123.7° | 122.6° |
| S07 | C06 | C29 | 124.5° | 124.4° |
| C06 | C29 | C30 | 105.5° | 109.5° |
| C06 | C29 | H13 | 110.4° | 109.5° |
| C06 | C29 | H14 | 110.4° | 109.4° |
| C29 | C30 | C31 | 108.1° | 109.5° |
| C30 | C29 | H13 | 110.5° | 109.5° |
| C30 | C29 | H14 | 110.5° | 109.5° |
| C29 | C30 | H15 | 109.8° | 109.5° |
| C29 | C30 | H16 | 109.8° | 109.5° |
| C30 | C31 | C32 | 117.9° | 109.4° |
| C31 | C30 | H15 | 109.8° | 109.4° |
| C31 | C30 | H16 | 109.8° | 109.4° |
| C30 | C31 | H17 | 107.3° | 109.4° |
| C30 | C31 | H18 | 107.3° | 109.5° |
| C31 | C32 | C14 | 125.7° | 122.5° |
| C31 | C32 | C15 | 120.4° | 122.5° |
| C32 | C31 | H17 | 107.3° | 109.5° |
| C32 | C31 | H18 | 107.3° | 109.5° |
| C14 | C32 | C15 | 113.9° | 115.0° |
| C32 | C14 | C12 | 113.5° | 113.3° |
| C32 | C14 | H3 | 123.3° | 123.3° |
| C32 | C15 | S13 | 106.9° | 111.0° |
| C32 | C15 | H4 | 126.6° | 124.5° |
| C14 | C12 | S13 | 106.9° | 109.1° |
| C14 | C12 | C17 | 128.2° | 125.5° |
| C12 | C14 | H3 | 123.2° | 123.4° |
| C15 | S13 | C12 | 98.8° | 91.6° |
| S13 | C15 | H4 | 126.6° | 124.5° |
| O28 | C26 | O27 | 119.7° | 120.0° |
| O28 | C26 | C20 | 120.4° | 120.1° |
| S13 | C12 | C17 | 124.9° | 125.5° |
| C12 | C17 | N19 | 119.7° | 120.0° |
| C12 | C17 | O18 | 120.1° | 120.0° |
| O27 | C26 | C20 | 119.9° | 119.9° |
| C26 | O27 | H12 | 109.5° | 117.0° |
| C26 | C20 | N19 | 106.8° | 109.4° |
| C26 | C20 | C21 | 111.1° | 109.5° |
| C26 | C20 | H6 | 109.1° | 109.5° |
| C17 | N19 | C20 | 120.8° | 120.0° |
| N19 | C17 | O18 | 120.3° | 120.0° |
| C17 | N19 | H5 | 119.6° | 120.0° |
| N19 | C20 | C21 | 110.5° | 109.4° |
| C20 | N19 | H5 | 119.6° | 120.0° |
| N19 | C20 | H6 | 110.2° | 109.5° |
| C20 | C21 | C22 | 112.3° | 109.5° |
| C21 | C20 | H6 | 109.1° | 109.5° |
| C20 | C21 | H7 | 108.7° | 109.5° |
| C20 | C21 | H8 | 108.8° | 109.5° |
| C21 | C22 | C23 | 112.6° | 109.5° |
| C22 | C21 | H7 | 108.8° | 109.4° |
| C22 | C21 | H8 | 108.8° | 109.4° |
| C21 | C22 | H9 | 108.7° | 109.5° |
| C21 | C22 | H10 | 108.7° | 109.4° |
| O25 | C23 | C22 | 120.2° | 120.0° |
| O25 | C23 | O24 | 119.6° | 120.0° |
| C22 | C23 | O24 | 120.3° | 120.0° |
| C23 | C22 | H9 | 108.7° | 109.5° |
| C23 | C22 | H10 | 108.7° | 109.5° |
| C23 | O24 | H11 | 109.5° | 117.0° |
| H1 | N11 | H2 | 120.0° | 120.0° |
| H7 | C21 | H8 | 109.4° | 109.5° |
| H9 | C22 | H10 | 109.4° | 109.5° |
| H13 | C29 | H14 | 109.5° | 109.5° |
| H15 | C30 | H16 | 109.5° | 109.5° |
| H17 | C31 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C02 | N03 | N01 | 179.8° | 179.7° |
| N11 | C02 | N03 | C04 | 179.9° | 180.0° |
| N11 | C02 | N01 | C09 | 179.9° | 180.0° |
| C02 | N11 | H1 | H2 | 180.0° | 179.7° |
| N11 | C02 | N03 | H20 | 0.1° | 0.1° |
| C02 | N03 | C04 | H20 | 180.0° | 180.0° |
| C02 | N03 | C04 | O10 | 179.5° | 180.0° |
| C02 | N03 | C04 | C08 | 0.2° | 0.0° |
| N03 | C02 | N01 | C09 | 0.3° | 0.3° |
| N03 | C02 | N11 | H1 | 179.8° | 0.0° |
| N03 | C02 | N11 | H2 | 0.2° | 179.7° |
| N01 | C02 | N03 | C04 | 0.1° | 0.3° |
| C02 | N01 | C09 | C08 | 0.2° | 0.0° |
| C02 | N01 | C09 | S07 | 179.4° | 179.7° |
| N01 | C02 | N11 | H1 | 0.0° | 179.7° |
| N01 | C02 | N11 | H2 | 180.0° | 0.0° |
| N01 | C02 | N03 | H20 | 179.9° | 179.8° |
| N03 | C04 | O10 | C08 | 179.3° | 180.0° |
| N03 | C04 | C08 | C09 | 0.3° | 0.2° |
| N03 | C04 | C08 | C05 | 179.9° | 180.0° |
| O10 | C04 | C08 | C09 | 179.6° | 179.7° |
| O10 | C04 | C08 | C05 | 0.8° | 0.0° |
| O10 | C04 | N03 | H20 | 0.5° | 0.1° |
| C04 | C08 | C09 | N01 | 0.1° | 0.2° |
| C04 | C08 | C09 | C05 | 179.6° | 179.8° |
| C04 | C08 | C09 | S07 | 179.8° | 180.0° |
| C04 | C08 | C05 | C06 | 179.7° | 179.9° |
| C04 | C08 | C05 | H19 | 0.3° | 0.2° |
| C08 | C04 | N03 | H20 | 179.8° | 180.0° |
| N01 | C09 | C08 | S07 | 179.7° | 179.8° |
| N01 | C09 | C08 | C05 | 179.7° | 180.0° |
| N01 | C09 | S07 | C06 | 179.9° | 179.8° |
| C09 | C08 | C05 | C06 | 0.7° | 0.4° |
| C08 | C09 | S07 | C06 | 0.2° | 0.0° |
| C09 | C08 | C05 | H19 | 179.3° | 180.0° |
| S07 | C09 | C08 | C05 | 0.6° | 0.2° |
| C09 | S07 | C06 | C05 | 0.1° | 0.2° |
| C09 | S07 | C06 | C29 | 177.6° | 179.8° |
| C08 | C05 | C06 | H19 | 180.0° | 179.6° |
| C08 | C05 | C06 | S07 | 0.5° | 0.4° |
| C08 | C05 | C06 | C29 | 177.9° | 179.6° |
| C05 | C06 | S07 | C29 | 177.5° | 180.0° |
| C05 | C06 | C29 | C30 | 105.8° | 90.0° |
| C05 | C06 | C29 | H13 | 13.6° | 30.1° |
| C05 | C06 | C29 | H14 | 134.8° | 150.0° |
| S07 | C06 | C29 | C30 | 71.1° | 90.0° |
| S07 | C06 | C29 | H13 | 169.5° | 149.9° |
| S07 | C06 | C29 | H14 | 48.3° | 30.0° |
| S07 | C06 | C05 | H19 | 179.5° | 180.0° |
| C06 | C29 | C30 | H13 | 119.4° | 120.0° |
| C06 | C29 | C30 | H14 | 119.4° | 120.0° |
| C06 | C29 | C30 | C31 | 57.4° | 180.0° |
| C06 | C29 | H13 | H14 | 121.8° | 119.9° |
| C06 | C29 | C30 | H15 | 177.2° | 60.0° |
| C06 | C29 | C30 | H16 | 62.4° | 60.0° |
| C29 | C06 | C05 | H19 | 2.2° | 0.0° |
| C29 | C30 | C31 | H15 | 119.8° | 120.0° |
| C29 | C30 | C31 | H16 | 119.8° | 120.0° |
| C29 | C30 | C31 | C32 | 164.8° | 180.0° |
| C30 | C29 | H13 | H14 | 121.9° | 120.0° |
| C29 | C30 | H15 | H16 | 120.7° | 120.1° |
| C29 | C30 | C31 | H17 | 43.5° | 60.0° |
| C29 | C30 | C31 | H18 | 74.0° | 59.9° |
| C30 | C31 | C32 | H17 | 121.2° | 120.0° |
| C30 | C31 | C32 | H18 | 121.2° | 120.0° |
| C30 | C31 | C32 | C14 | 20.0° | 90.0° |
| C30 | C31 | C32 | C15 | 161.0° | 90.1° |
| C31 | C30 | C29 | H13 | 62.0° | 60.0° |
| C31 | C30 | C29 | H14 | 176.7° | 60.0° |
| C31 | C30 | H15 | H16 | 120.6° | 120.0° |
| C30 | C31 | H17 | H18 | 116.2° | 120.0° |
| C31 | C32 | C14 | C15 | 179.0° | 179.9° |
| C31 | C32 | C14 | C12 | 179.7° | 179.9° |
| C31 | C32 | C15 | S13 | 179.4° | 179.7° |
| C31 | C32 | C14 | H3 | 0.3° | 0.3° |
| C31 | C32 | C15 | H4 | 0.6° | 0.0° |
| C32 | C31 | C30 | H15 | 75.4° | 60.0° |
| C32 | C31 | C30 | H16 | 45.0° | 60.0° |
| C32 | C31 | H17 | H18 | 116.2° | 120.1° |
| C32 | C14 | C12 | H3 | 180.0° | 179.8° |
| C14 | C32 | C15 | S13 | 0.3° | 0.2° |
| C32 | C14 | C12 | S13 | 0.7° | 0.2° |
| C32 | C14 | C12 | C17 | 179.1° | 179.7° |
| C14 | C32 | C15 | H4 | 179.6° | 179.9° |
| C14 | C32 | C31 | H17 | 101.2° | 29.9° |
| C14 | C32 | C31 | H18 | 141.3° | 150.0° |
| C15 | C32 | C14 | C12 | 0.7° | 0.0° |
| C32 | C15 | S13 | H4 | 180.0° | 179.6° |
| C32 | C15 | S13 | C12 | 0.1° | 0.3° |
| C15 | C32 | C14 | H3 | 179.3° | 179.8° |
| C15 | C32 | C31 | H17 | 77.8° | 150.0° |
| C15 | C32 | C31 | H18 | 39.8° | 29.9° |
| C14 | C12 | S13 | C15 | 0.5° | 0.3° |
| C14 | C12 | S13 | C17 | 178.5° | 180.0° |
| C14 | C12 | C17 | N19 | 4.2° | 180.0° |
| C14 | C12 | C17 | O18 | 177.3° | 0.1° |
| C15 | S13 | C12 | C17 | 178.9° | 179.6° |
| O28 | C26 | O27 | C20 | 179.0° | 180.0° |
| O28 | C26 | C20 | N19 | 29.8° | 0.0° |
| O28 | C26 | C20 | C21 | 90.8° | 120.0° |
| O28 | C26 | C20 | H6 | 148.9° | 120.0° |
| O28 | C26 | O27 | H12 | 0.0° | 0.0° |
| S13 | C12 | C17 | N19 | 173.9° | 0.0° |
| S13 | C12 | C17 | O18 | 4.6° | 180.0° |
| S13 | C12 | C14 | H3 | 179.3° | 180.0° |
| C12 | S13 | C15 | H4 | 179.9° | 179.9° |
| C12 | C17 | N19 | O18 | 178.4° | 180.0° |
| C12 | C17 | N19 | C20 | 178.7° | 180.0° |
| C17 | C12 | C14 | H3 | 0.9° | 0.1° |
| C12 | C17 | N19 | H5 | 1.3° | 0.0° |
| O27 | C26 | C20 | N19 | 149.2° | 180.0° |
| O27 | C26 | C20 | C21 | 90.2° | 60.1° |
| O27 | C26 | C20 | H6 | 30.1° | 60.0° |
| C26 | C20 | N19 | C17 | 120.1° | 85.0° |
| C26 | C20 | N19 | C21 | 121.0° | 120.0° |
| C26 | C20 | N19 | H6 | 118.4° | 120.0° |
| C26 | C20 | C21 | H6 | 120.3° | 120.1° |
| C26 | C20 | C21 | C22 | 167.8° | 175.0° |
| C26 | C20 | N19 | H5 | 59.9° | 95.0° |
| C26 | C20 | C21 | H7 | 71.8° | 65.0° |
| C26 | C20 | C21 | H8 | 47.3° | 55.1° |
| C20 | C26 | O27 | H12 | 179.0° | 180.0° |
| C17 | N19 | C20 | H5 | 180.0° | 180.0° |
| C17 | N19 | C20 | C21 | 118.9° | 155.0° |
| C17 | N19 | C20 | H6 | 1.8° | 35.0° |
| C20 | N19 | C17 | O18 | 0.2° | 0.0° |
| N19 | C20 | C21 | H6 | 121.3° | 120.0° |
| N19 | C20 | C21 | C22 | 73.8° | 65.0° |
| N19 | C20 | C21 | H7 | 46.6° | 54.9° |
| N19 | C20 | C21 | H8 | 165.7° | 175.0° |
| O18 | C17 | N19 | H5 | 179.7° | 180.0° |
| C20 | C21 | C22 | H7 | 120.4° | 120.1° |
| C20 | C21 | C22 | H8 | 120.5° | 120.0° |
| C20 | C21 | C22 | C23 | 152.0° | 180.0° |
| C21 | C20 | N19 | H5 | 61.1° | 25.0° |
| C20 | C21 | H7 | H8 | 118.7° | 120.0° |
| C20 | C21 | C22 | H9 | 87.6° | 60.0° |
| C20 | C21 | C22 | H10 | 31.5° | 60.0° |
| C21 | C22 | C23 | O25 | 27.4° | 0.0° |
| C21 | C22 | C23 | H9 | 120.5° | 120.0° |
| C21 | C22 | C23 | H10 | 120.5° | 120.0° |
| C21 | C22 | C23 | O24 | 152.6° | 179.9° |
| C22 | C21 | C20 | H6 | 47.5° | 55.0° |
| C22 | C21 | H7 | H8 | 118.7° | 119.9° |
| C21 | C22 | H9 | H10 | 118.6° | 120.0° |
| O25 | C23 | C22 | O24 | 180.0° | 179.9° |
| O25 | C23 | C22 | H9 | 93.0° | 120.0° |
| O25 | C23 | C22 | H10 | 147.9° | 119.9° |
| O25 | C23 | O24 | H11 | 0.0° | 0.1° |
| C23 | C22 | C21 | H7 | 31.5° | 60.0° |
| C23 | C22 | C21 | H8 | 87.6° | 60.0° |
| C23 | C22 | H9 | H10 | 118.5° | 120.0° |
| C22 | C23 | O24 | H11 | 179.9° | 180.0° |
| O24 | C23 | C22 | H9 | 86.9° | 60.1° |
| O24 | C23 | C22 | H10 | 32.1° | 60.0° |
| H5 | N19 | C20 | H6 | 178.2° | 145.0° |
| H6 | C20 | C21 | H7 | 167.9° | 174.9° |
| H6 | C20 | C21 | H8 | 73.0° | 65.0° |
| H7 | C21 | C22 | H9 | 152.0° | 180.0° |
| H7 | C21 | C22 | H10 | 88.9° | 60.0° |
| H8 | C21 | C22 | H9 | 32.9° | 60.0° |
| H8 | C21 | C22 | H10 | 151.9° | 180.0° |
| H13 | C29 | C30 | H15 | 57.8° | 60.0° |
| H13 | C29 | C30 | H16 | 178.2° | 179.9° |
| H14 | C29 | C30 | H15 | 63.5° | 180.0° |
| H14 | C29 | C30 | H16 | 57.0° | 59.9° |
| H15 | C30 | C31 | H17 | 163.3° | 180.0° |
| H15 | C30 | C31 | H18 | 45.8° | 60.0° |
| H16 | C30 | C31 | H17 | 76.3° | 60.0° |
| H16 | C30 | C31 | H18 | 166.2° | 180.0° |
