XSI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C02 | sing | 1.37Å | 1.45Å | |
| N03 | C02 | sing | 1.36Å | 1.33Å | |
| N03 | C04 | sing | 1.35Å | 1.33Å | |
| C02 | N01 | doub | 1.31Å | 1.32Å | |
| O10 | C04 | doub | 1.22Å | 1.19Å | |
| C04 | C08 | sing | 1.43Å | 1.38Å | |
| N01 | C09 | sing | 1.35Å | 1.32Å | |
| C08 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C05 | sing | 1.45Å | 1.42Å | Aromatic |
| C09 | S07 | sing | 1.76Å | 1.69Å | 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 | 1.52Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C16 | C14 | doub | 1.39Å | 1.35Å | Aromatic |
| C16 | C33 | sing | 1.39Å | 1.36Å | Aromatic |
| C32 | C33 | sing | 1.51Å | 1.52Å | |
| C14 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| O18 | C17 | doub | 1.22Å | 1.18Å | |
| C12 | C17 | sing | 1.48Å | 1.53Å | |
| C12 | N13 | doub | 1.33Å | 1.35Å | Aromatic |
| C15 | N13 | sing | 1.32Å | 1.35Å | Aromatic |
| C17 | N19 | sing | 1.35Å | 1.45Å | |
| N19 | C20 | sing | 1.47Å | 1.45Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C26 | sing | 1.51Å | 1.53Å | |
| O24 | C23 | doub | 1.21Å | 1.26Å | |
| C23 | O25 | sing | 1.34Å | 1.26Å | |
| C26 | O27 | doub | 1.21Å | 1.26Å | |
| C26 | O28 | sing | 1.34Å | 1.26Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| N11 | H8 | sing | 0.97Å | 1.00Å | |
| N11 | H9 | sing | 0.97Å | 1.00Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| N03 | H20 | sing | 0.97Å | 1.00Å | |
| N19 | H21 | sing | 0.97Å | 1.00Å | |
| O25 | H22 | sing | 0.97Å | 0.95Å | |
| O28 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C02 | N03 | 118.9° | 119.2° |
| N11 | C02 | N01 | 118.5° | 119.2° |
| C02 | N11 | H8 | 120.0° | 120.0° |
| C02 | N11 | H9 | 120.0° | 120.0° |
| C02 | N03 | C04 | 120.0° | 120.3° |
| N03 | C02 | N01 | 122.7° | 121.6° |
| C02 | N03 | H20 | 120.0° | 119.8° |
| N03 | C04 | O10 | 120.7° | 120.6° |
| N03 | C04 | C08 | 119.6° | 118.9° |
| C04 | N03 | H20 | 120.0° | 119.9° |
| C02 | N01 | C09 | 119.8° | 121.5° |
| O10 | C04 | C08 | 119.8° | 120.6° |
| C04 | C08 | C09 | 118.2° | 118.0° |
| C04 | C08 | C05 | 128.1° | 129.9° |
| N01 | C09 | C08 | 119.9° | 119.7° |
| N01 | C09 | S07 | 133.1° | 130.7° |
| C09 | C08 | C05 | 113.7° | 112.1° |
| C08 | C09 | S07 | 107.1° | 109.6° |
| C08 | C05 | C06 | 114.1° | 114.8° |
| C08 | C05 | H11 | 123.0° | 122.6° |
| C09 | S07 | C06 | 98.1° | 92.1° |
| C05 | C06 | S07 | 107.0° | 111.3° |
| C05 | C06 | C29 | 126.0° | 124.3° |
| C06 | C05 | H11 | 122.9° | 122.6° |
| S07 | C06 | C29 | 127.0° | 124.3° |
| C06 | C29 | C30 | 108.9° | 109.5° |
| C06 | C29 | H12 | 109.6° | 109.5° |
| C06 | C29 | H13 | 109.6° | 109.5° |
| C29 | C30 | C31 | 111.0° | 109.5° |
| C30 | C29 | H12 | 109.6° | 109.4° |
| C30 | C29 | H13 | 109.6° | 109.5° |
| C29 | C30 | H14 | 109.1° | 109.4° |
| C29 | C30 | H15 | 109.1° | 109.5° |
| C30 | C31 | C32 | 112.4° | 109.5° |
| C31 | C30 | H14 | 109.1° | 109.5° |
| C31 | C30 | H15 | 109.1° | 109.5° |
| C30 | C31 | H16 | 108.8° | 109.5° |
| C30 | C31 | H17 | 108.7° | 109.5° |
| C31 | C32 | C33 | 111.8° | 109.5° |
| C32 | C31 | H16 | 108.7° | 109.5° |
| C32 | C31 | H17 | 108.7° | 109.4° |
| C31 | C32 | H18 | 108.9° | 109.5° |
| C31 | C32 | H19 | 108.9° | 109.4° |
| C14 | C16 | C33 | 120.2° | 118.5° |
| C16 | C14 | C12 | 119.4° | 119.0° |
| C16 | C14 | H1 | 120.3° | 120.5° |
| C14 | C16 | H3 | 119.9° | 120.7° |
| C16 | C33 | C32 | 120.9° | 120.3° |
| C16 | C33 | C15 | 120.0° | 119.3° |
| C33 | C16 | H3 | 119.9° | 120.8° |
| C32 | C33 | C15 | 119.2° | 120.3° |
| C33 | C32 | H18 | 108.9° | 109.5° |
| C33 | C32 | H19 | 108.9° | 109.5° |
| C14 | C12 | C17 | 120.8° | 119.7° |
| C14 | C12 | N13 | 120.2° | 120.6° |
| C12 | C14 | H1 | 120.3° | 120.4° |
| C33 | C15 | N13 | 119.8° | 120.9° |
| C33 | C15 | H2 | 120.1° | 119.6° |
| O18 | C17 | C12 | 120.0° | 120.0° |
| O18 | C17 | N19 | 120.3° | 120.0° |
| C17 | C12 | N13 | 119.0° | 119.7° |
| C12 | C17 | N19 | 119.7° | 120.0° |
| C12 | N13 | C15 | 120.4° | 121.6° |
| N13 | C15 | H2 | 120.1° | 119.5° |
| C17 | N19 | C20 | 120.3° | 120.0° |
| C17 | N19 | H21 | 119.9° | 120.0° |
| N19 | C20 | C21 | 108.8° | 109.5° |
| N19 | C20 | C26 | 110.3° | 109.5° |
| N19 | C20 | H10 | 109.7° | 109.4° |
| C20 | N19 | H21 | 119.8° | 120.0° |
| C21 | C22 | C23 | 111.1° | 109.5° |
| C22 | C21 | C20 | 113.0° | 109.5° |
| C22 | C21 | H4 | 108.6° | 109.5° |
| C22 | C21 | H5 | 108.6° | 109.4° |
| C21 | C22 | H6 | 109.1° | 109.4° |
| C21 | C22 | H7 | 109.1° | 109.5° |
| C22 | C23 | O24 | 120.6° | 119.9° |
| C22 | C23 | O25 | 119.3° | 120.0° |
| C23 | C22 | H6 | 109.1° | 109.4° |
| C23 | C22 | H7 | 109.1° | 109.4° |
| C21 | C20 | C26 | 110.8° | 109.5° |
| C20 | C21 | H4 | 108.6° | 109.5° |
| C20 | C21 | H5 | 108.6° | 109.4° |
| C21 | C20 | H10 | 108.7° | 109.4° |
| C20 | C26 | O27 | 120.0° | 120.0° |
| C20 | C26 | O28 | 120.6° | 120.0° |
| C26 | C20 | H10 | 108.6° | 109.5° |
| O24 | C23 | O25 | 120.1° | 120.1° |
| C23 | O25 | H22 | 109.5° | 117.0° |
| O27 | C26 | O28 | 119.4° | 120.1° |
| C26 | O28 | H23 | 109.5° | 117.0° |
| H4 | C21 | H5 | 109.5° | 109.4° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H8 | N11 | H9 | 120.0° | 120.0° |
| H12 | C29 | H13 | 109.5° | 109.5° |
| H14 | C30 | H15 | 109.5° | 109.4° |
| H16 | C31 | H17 | 109.5° | 109.4° |
| H18 | C32 | H19 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C02 | N03 | N01 | 180.0° | 179.8° |
| N11 | C02 | N03 | C04 | 180.0° | 180.0° |
| N11 | C02 | N01 | C09 | 180.0° | 180.0° |
| C02 | N11 | H8 | H9 | 180.0° | 179.9° |
| N11 | C02 | N03 | H20 | 0.0° | 0.0° |
| C02 | N03 | C04 | H20 | 180.0° | 180.0° |
| C02 | N03 | C04 | O10 | 180.0° | 179.8° |
| C02 | N03 | C04 | C08 | 0.1° | 0.0° |
| N03 | C02 | N01 | C09 | 0.0° | 0.2° |
| N03 | C02 | N11 | H8 | 180.0° | 179.7° |
| N03 | C02 | N11 | H9 | 0.0° | 0.2° |
| C04 | N03 | C02 | N01 | 0.0° | 0.2° |
| N03 | C04 | O10 | C08 | 180.0° | 179.8° |
| N03 | C04 | C08 | C09 | 0.0° | 0.2° |
| N03 | C04 | C08 | C05 | 179.9° | 180.0° |
| C02 | N01 | C09 | C08 | 0.0° | 0.0° |
| C02 | N01 | C09 | S07 | 180.0° | 179.7° |
| N01 | C02 | N11 | H8 | 0.0° | 0.1° |
| N01 | C02 | N11 | H9 | 180.0° | 180.0° |
| N01 | C02 | N03 | H20 | 179.9° | 179.8° |
| O10 | C04 | C08 | C09 | 180.0° | 180.0° |
| O10 | C04 | C08 | C05 | 0.1° | 0.2° |
| O10 | C04 | N03 | H20 | 0.0° | 0.2° |
| C04 | C08 | C09 | N01 | 0.0° | 0.2° |
| C04 | C08 | C09 | C05 | 179.9° | 179.8° |
| C04 | C08 | C09 | S07 | 180.0° | 180.0° |
| C04 | C08 | C05 | C06 | 179.7° | 179.8° |
| C04 | C08 | C05 | H11 | 0.3° | 0.2° |
| C08 | C04 | N03 | H20 | 179.9° | 180.0° |
| N01 | C09 | C08 | S07 | 180.0° | 179.8° |
| N01 | C09 | C08 | C05 | 179.9° | 179.9° |
| N01 | C09 | S07 | C06 | 179.8° | 179.7° |
| C09 | C08 | C05 | C06 | 0.2° | 0.4° |
| C08 | C09 | S07 | C06 | 0.2° | 0.0° |
| C09 | C08 | C05 | H11 | 179.8° | 180.0° |
| C05 | C08 | C09 | S07 | 0.0° | 0.2° |
| C08 | C05 | C06 | H11 | 180.0° | 179.6° |
| C08 | C05 | C06 | S07 | 0.3° | 0.4° |
| C08 | C05 | C06 | C29 | 179.4° | 179.6° |
| C09 | S07 | C06 | C05 | 0.3° | 0.3° |
| C09 | S07 | C06 | C29 | 179.4° | 179.8° |
| C05 | C06 | S07 | C29 | 179.1° | 180.0° |
| C05 | C06 | C29 | C30 | 97.7° | 90.0° |
| C05 | C06 | C29 | H12 | 22.2° | 150.0° |
| C05 | C06 | C29 | H13 | 142.4° | 30.0° |
| S07 | C06 | C29 | C30 | 81.2° | 90.0° |
| S07 | C06 | C05 | H11 | 179.7° | 180.0° |
| S07 | C06 | C29 | H12 | 158.9° | 29.9° |
| S07 | C06 | C29 | H13 | 38.7° | 150.0° |
| C06 | C29 | C30 | H12 | 119.9° | 120.0° |
| C06 | C29 | C30 | H13 | 119.9° | 120.0° |
| C06 | C29 | C30 | C31 | 66.9° | 180.0° |
| C29 | C06 | C05 | H11 | 0.6° | 0.0° |
| C06 | C29 | H12 | H13 | 120.3° | 120.1° |
| C06 | C29 | C30 | H14 | 53.3° | 60.0° |
| C06 | C29 | C30 | H15 | 172.8° | 60.0° |
| C29 | C30 | C31 | H14 | 120.2° | 120.0° |
| C29 | C30 | C31 | H15 | 120.2° | 120.0° |
| C29 | C30 | C31 | C32 | 169.2° | 180.0° |
| C30 | C29 | H12 | H13 | 120.2° | 120.0° |
| C29 | C30 | H14 | H15 | 119.3° | 120.0° |
| C29 | C30 | C31 | H16 | 48.8° | 60.0° |
| C29 | C30 | C31 | H17 | 70.4° | 60.0° |
| C30 | C31 | C32 | H16 | 120.4° | 120.1° |
| C30 | C31 | C32 | H17 | 120.4° | 120.0° |
| C30 | C31 | C32 | C33 | 77.2° | 180.0° |
| C31 | C30 | C29 | H12 | 173.2° | 60.0° |
| C31 | C30 | C29 | H13 | 53.0° | 60.0° |
| C31 | C30 | H14 | H15 | 119.3° | 120.0° |
| C30 | C31 | H16 | H17 | 118.7° | 120.0° |
| C30 | C31 | C32 | H18 | 43.1° | 59.9° |
| C30 | C31 | C32 | H19 | 162.4° | 60.0° |
| C31 | C32 | C33 | C16 | 36.2° | 90.0° |
| C31 | C32 | C33 | H18 | 120.3° | 120.1° |
| C31 | C32 | C33 | H19 | 120.4° | 120.0° |
| C31 | C32 | C33 | C15 | 144.0° | 90.2° |
| C32 | C31 | C30 | H14 | 70.5° | 60.0° |
| C32 | C31 | C30 | H15 | 49.0° | 60.0° |
| C32 | C31 | H16 | H17 | 118.7° | 119.9° |
| C31 | C32 | H18 | H19 | 118.9° | 120.0° |
| C14 | C16 | C33 | H3 | 180.0° | 179.9° |
| C14 | C16 | C33 | C32 | 180.0° | 180.0° |
| C16 | C14 | C12 | H1 | 180.0° | 180.0° |
| C14 | C16 | C33 | C15 | 0.2° | 0.2° |
| C16 | C14 | C12 | C17 | 179.9° | 180.0° |
| C16 | C14 | C12 | N13 | 0.2° | 0.2° |
| C16 | C33 | C32 | C15 | 179.9° | 179.8° |
| C33 | C16 | C14 | C12 | 0.2° | 0.0° |
| C16 | C33 | C15 | N13 | 0.2° | 0.3° |
| C33 | C16 | C14 | H1 | 179.9° | 180.0° |
| C16 | C33 | C15 | H2 | 179.9° | 179.7° |
| C16 | C33 | C32 | H18 | 84.2° | 30.1° |
| C16 | C33 | C32 | H19 | 156.5° | 150.0° |
| C32 | C33 | C15 | N13 | 180.0° | 179.9° |
| C32 | C33 | C15 | H2 | 0.0° | 0.0° |
| C32 | C33 | C16 | H3 | 0.0° | 0.1° |
| C33 | C32 | C31 | H16 | 162.3° | 59.9° |
| C33 | C32 | C31 | H17 | 43.2° | 60.0° |
| C33 | C32 | H18 | H19 | 119.0° | 120.0° |
| C14 | C12 | C17 | O18 | 37.2° | 0.3° |
| C14 | C12 | C17 | N13 | 179.8° | 179.8° |
| C14 | C12 | N13 | C15 | 0.2° | 0.2° |
| C14 | C12 | C17 | N19 | 143.3° | 179.8° |
| C12 | C14 | C16 | H3 | 179.8° | 180.0° |
| C33 | C15 | N13 | C12 | 0.2° | 0.1° |
| C33 | C15 | N13 | H2 | 180.0° | 180.0° |
| C15 | C33 | C16 | H3 | 179.8° | 179.7° |
| C15 | C33 | C32 | H18 | 95.7° | 149.7° |
| C15 | C33 | C32 | H19 | 23.6° | 29.8° |
| O18 | C17 | C12 | N19 | 179.5° | 179.9° |
| O18 | C17 | C12 | N13 | 142.6° | 179.9° |
| O18 | C17 | N19 | C20 | 0.6° | 0.1° |
| O18 | C17 | N19 | H21 | 179.4° | 180.0° |
| C17 | C12 | N13 | C15 | 180.0° | 180.0° |
| C12 | C17 | N19 | C20 | 179.9° | 180.0° |
| C17 | C12 | C14 | H1 | 0.1° | 0.0° |
| C12 | C17 | N19 | H21 | 0.1° | 0.1° |
| N13 | C12 | C17 | N19 | 36.9° | 0.0° |
| N13 | C12 | C14 | H1 | 179.8° | 179.8° |
| C12 | N13 | C15 | H2 | 179.8° | 180.0° |
| C17 | N19 | C20 | H21 | 180.0° | 179.9° |
| C17 | N19 | C20 | C21 | 95.2° | 154.9° |
| C17 | N19 | C20 | C26 | 143.2° | 85.0° |
| C17 | N19 | C20 | H10 | 23.6° | 34.9° |
| N19 | C20 | C21 | C22 | 128.0° | 64.9° |
| N19 | C20 | C21 | C26 | 121.3° | 120.1° |
| N19 | C20 | C21 | H10 | 119.4° | 120.0° |
| N19 | C20 | C26 | H10 | 120.2° | 119.9° |
| N19 | C20 | C26 | O27 | 14.4° | 0.1° |
| N19 | C20 | C26 | O28 | 165.7° | 180.0° |
| N19 | C20 | C21 | H4 | 111.5° | 175.0° |
| N19 | C20 | C21 | H5 | 7.4° | 55.0° |
| C21 | C22 | C23 | H6 | 120.2° | 119.9° |
| C21 | C22 | C23 | H7 | 120.2° | 120.0° |
| C22 | C21 | C20 | H4 | 120.5° | 120.1° |
| C22 | C21 | C20 | H5 | 120.5° | 119.9° |
| C22 | C21 | C20 | C26 | 110.7° | 175.0° |
| C21 | C22 | C23 | O24 | 161.9° | 0.0° |
| C21 | C22 | C23 | O25 | 17.8° | 180.0° |
| C22 | C21 | H4 | H5 | 118.4° | 120.0° |
| C21 | C22 | H6 | H7 | 119.3° | 120.1° |
| C22 | C21 | C20 | H10 | 8.6° | 55.0° |
| C23 | C22 | C21 | C20 | 157.1° | 180.0° |
| C22 | C23 | O24 | O25 | 179.7° | 180.0° |
| C23 | C22 | C21 | H4 | 36.6° | 59.9° |
| C23 | C22 | C21 | H5 | 82.4° | 60.0° |
| C23 | C22 | H6 | H7 | 119.3° | 120.0° |
| C22 | C23 | O25 | H22 | 179.7° | 180.0° |
| C21 | C20 | C26 | H10 | 119.3° | 120.0° |
| C21 | C20 | C26 | O27 | 134.8° | 120.0° |
| C21 | C20 | C26 | O28 | 45.3° | 59.9° |
| C20 | C21 | H4 | H5 | 118.4° | 120.0° |
| C20 | C21 | C22 | H6 | 36.9° | 60.1° |
| C20 | C21 | C22 | H7 | 82.7° | 60.0° |
| C21 | C20 | N19 | H21 | 84.8° | 25.0° |
| C20 | C26 | O27 | O28 | 179.9° | 179.9° |
| C26 | C20 | C21 | H4 | 9.8° | 54.9° |
| C26 | C20 | C21 | H5 | 128.8° | 65.1° |
| C26 | C20 | N19 | H21 | 36.8° | 95.1° |
| C20 | C26 | O28 | H23 | 179.9° | 180.0° |
| O24 | C23 | C22 | H6 | 77.9° | 120.0° |
| O24 | C23 | C22 | H7 | 41.7° | 120.0° |
| O24 | C23 | O25 | H22 | 0.0° | 0.0° |
| O25 | C23 | C22 | H6 | 102.5° | 60.0° |
| O25 | C23 | C22 | H7 | 138.0° | 60.0° |
| O27 | C26 | C20 | H10 | 105.8° | 120.0° |
| O27 | C26 | O28 | H23 | 0.0° | 0.1° |
| O28 | C26 | C20 | H10 | 74.0° | 60.1° |
| H1 | C14 | C16 | H3 | 0.2° | 0.0° |
| H4 | C21 | C22 | H6 | 83.7° | 60.0° |
| H4 | C21 | C22 | H7 | 156.8° | 179.9° |
| H4 | C21 | C20 | H10 | 129.1° | 65.1° |
| H5 | C21 | C22 | H6 | 157.4° | 180.0° |
| H5 | C21 | C22 | H7 | 37.9° | 59.9° |
| H5 | C21 | C20 | H10 | 111.9° | 175.0° |
| H10 | C20 | N19 | H21 | 156.4° | 145.0° |
| H12 | C29 | C30 | H14 | 66.6° | 180.0° |
| H12 | C29 | C30 | H15 | 52.9° | 60.0° |
| H13 | C29 | C30 | H14 | 173.2° | 60.1° |
| H13 | C29 | C30 | H15 | 67.3° | 180.0° |
| H14 | C30 | C31 | H16 | 169.0° | 180.0° |
| H14 | C30 | C31 | H17 | 49.9° | 60.0° |
| H15 | C30 | C31 | H16 | 71.4° | 60.0° |
| H15 | C30 | C31 | H17 | 169.4° | 180.0° |
| H16 | C31 | C32 | H18 | 77.3° | 180.0° |
| H16 | C31 | C32 | H19 | 42.0° | 60.1° |
| H17 | C31 | C32 | H18 | 163.6° | 60.1° |
| H17 | C31 | C32 | H19 | 77.2° | 180.0° |
