I33
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N19 | C15 | sing | 1.47Å | 1.40Å | |
| N19 | C18 | sing | 1.47Å | 1.38Å | |
| N19 | C20 | sing | 1.50Å | 1.42Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.53Å | 1.50Å | |
| C20 | C21 | sing | 1.53Å | 1.58Å | |
| C14 | N13 | sing | 1.46Å | 1.48Å | |
| C14 | C16 | sing | 1.53Å | 1.46Å | |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| C17 | C16 | sing | 1.53Å | 1.44Å | |
| N13 | C02 | sing | 1.35Å | 1.45Å | |
| C02 | C03 | sing | 1.47Å | 1.53Å | |
| C21 | C16 | sing | 1.53Å | 1.46Å | |
| C03 | S12 | sing | 1.75Å | 1.74Å | Aromatic |
| C03 | C04 | doub | 1.34Å | 1.35Å | Aromatic |
| S12 | C06 | sing | 1.76Å | 1.82Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.44Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.44Å | Aromatic |
| C05 | C11 | sing | 1.42Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C07 | CL08 | sing | 1.74Å | 1.78Å | |
| C07 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C09 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| N13 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N19 | C18 | 110.4° | 111.1° |
| C15 | N19 | C20 | 109.6° | 110.3° |
| N19 | C15 | C14 | 111.2° | 109.3° |
| N19 | C15 | H6 | 109.0° | 109.5° |
| N19 | C15 | H7 | 109.0° | 109.5° |
| C18 | N19 | C20 | 109.3° | 111.5° |
| N19 | C18 | C17 | 111.4° | 109.3° |
| N19 | C18 | H11 | 109.0° | 109.5° |
| N19 | C18 | H12 | 109.0° | 109.5° |
| N19 | C20 | C21 | 109.4° | 109.0° |
| N19 | C20 | H13 | 109.5° | 110.2° |
| N19 | C20 | H14 | 109.5° | 109.1° |
| C15 | C14 | N13 | 109.9° | 109.6° |
| C15 | C14 | C16 | 108.2° | 108.8° |
| C15 | C14 | H5 | 108.9° | 109.7° |
| C14 | C15 | H6 | 109.0° | 109.5° |
| C14 | C15 | H7 | 109.0° | 109.5° |
| C18 | C17 | C16 | 110.4° | 108.8° |
| C18 | C17 | H9 | 109.2° | 109.6° |
| C18 | C17 | H10 | 109.3° | 109.7° |
| C17 | C18 | H11 | 109.0° | 109.5° |
| C17 | C18 | H12 | 109.0° | 109.5° |
| C20 | C21 | C16 | 108.3° | 108.8° |
| C21 | C20 | H13 | 109.5° | 109.5° |
| C21 | C20 | H14 | 109.5° | 109.5° |
| C20 | C21 | H15 | 109.8° | 109.6° |
| C20 | C21 | H16 | 109.8° | 109.5° |
| N13 | C14 | C16 | 110.0° | 109.6° |
| C14 | N13 | C02 | 119.5° | 120.0° |
| N13 | C14 | H5 | 109.7° | 109.6° |
| C14 | N13 | H17 | 120.3° | 120.0° |
| C14 | C16 | C17 | 108.6° | 108.6° |
| C14 | C16 | C21 | 108.3° | 108.6° |
| C16 | C14 | H5 | 110.0° | 109.6° |
| C14 | C16 | H8 | 110.4° | 110.1° |
| O01 | C02 | N13 | 119.8° | 120.0° |
| O01 | C02 | C03 | 119.6° | 120.1° |
| C17 | C16 | C21 | 108.4° | 109.3° |
| C17 | C16 | H8 | 110.7° | 110.1° |
| C16 | C17 | H9 | 109.2° | 109.6° |
| C16 | C17 | H10 | 109.2° | 109.6° |
| N13 | C02 | C03 | 120.6° | 120.0° |
| C02 | N13 | H17 | 120.3° | 120.0° |
| C02 | C03 | S12 | 128.1° | 124.7° |
| C02 | C03 | C04 | 125.8° | 124.6° |
| C21 | C16 | H8 | 110.3° | 110.1° |
| C16 | C21 | H15 | 109.8° | 109.1° |
| C16 | C21 | H16 | 109.8° | 110.1° |
| S12 | C03 | C04 | 106.1° | 110.7° |
| C03 | S12 | C06 | 97.3° | 91.6° |
| C03 | C04 | C05 | 119.5° | 115.6° |
| C03 | C04 | H1 | 120.3° | 122.2° |
| S12 | C06 | C05 | 103.9° | 109.5° |
| S12 | C06 | C07 | 136.4° | 130.6° |
| C04 | C05 | C06 | 113.2° | 112.6° |
| C04 | C05 | C11 | 126.6° | 128.8° |
| C05 | C04 | H1 | 120.3° | 122.2° |
| C06 | C05 | C11 | 120.1° | 118.6° |
| C05 | C06 | C07 | 119.7° | 119.9° |
| C05 | C11 | C10 | 120.0° | 120.5° |
| C05 | C11 | H4 | 120.0° | 119.8° |
| C06 | C07 | CL08 | 120.1° | 119.9° |
| C06 | C07 | C09 | 119.9° | 120.2° |
| C11 | C10 | C09 | 120.0° | 120.7° |
| C11 | C10 | H3 | 120.0° | 119.6° |
| C10 | C11 | H4 | 120.0° | 119.7° |
| CL08 | C07 | C09 | 120.0° | 119.9° |
| C07 | C09 | C10 | 120.3° | 120.2° |
| C07 | C09 | H2 | 119.9° | 119.9° |
| C10 | C09 | H2 | 119.9° | 119.9° |
| C09 | C10 | H3 | 120.0° | 119.7° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N19 | C18 | C20 | 120.6° | 123.4° |
| N19 | C15 | C14 | H6 | 120.3° | 119.9° |
| N19 | C15 | C14 | H7 | 120.3° | 120.0° |
| C15 | N19 | C18 | C17 | 59.7° | 62.0° |
| C15 | N19 | C20 | C21 | 59.7° | 62.7° |
| N19 | C15 | C14 | N13 | 121.5° | 119.8° |
| N19 | C15 | C14 | C16 | 1.3° | 0.0° |
| N19 | C15 | C14 | H5 | 118.2° | 119.9° |
| N19 | C15 | H6 | H7 | 119.2° | 120.1° |
| C15 | N19 | C18 | H11 | 60.6° | 178.0° |
| C15 | N19 | C18 | H12 | 180.0° | 58.0° |
| C15 | N19 | C20 | H13 | 179.7° | 57.5° |
| C15 | N19 | C20 | H14 | 60.2° | 177.8° |
| C18 | N19 | C15 | C14 | 58.2° | 62.0° |
| N19 | C18 | C17 | H11 | 120.3° | 119.9° |
| N19 | C18 | C17 | H12 | 120.3° | 120.0° |
| C18 | N19 | C20 | C21 | 61.4° | 61.2° |
| N19 | C18 | C17 | C16 | 0.6° | 0.0° |
| C18 | N19 | C15 | H6 | 178.4° | 57.9° |
| C18 | N19 | C15 | H7 | 62.1° | 178.0° |
| N19 | C18 | C17 | H9 | 120.7° | 119.9° |
| N19 | C18 | C17 | H10 | 119.6° | 119.8° |
| N19 | C18 | H11 | H12 | 119.1° | 120.1° |
| C18 | N19 | C20 | H13 | 58.7° | 178.6° |
| C18 | N19 | C20 | H14 | 178.7° | 58.3° |
| C20 | N19 | C15 | C14 | 62.3° | 62.1° |
| C20 | N19 | C18 | C17 | 61.0° | 61.4° |
| N19 | C20 | C21 | H13 | 120.0° | 120.6° |
| N19 | C20 | C21 | H14 | 120.0° | 119.3° |
| N19 | C20 | C21 | C16 | 1.9° | 0.6° |
| C20 | N19 | C15 | H6 | 58.0° | 178.0° |
| C20 | N19 | C15 | H7 | 177.5° | 57.8° |
| C20 | N19 | C18 | H11 | 178.7° | 58.5° |
| C20 | N19 | C18 | H12 | 59.3° | 178.6° |
| N19 | C20 | H13 | H14 | 120.0° | 120.0° |
| N19 | C20 | C21 | H15 | 121.7° | 119.7° |
| N19 | C20 | C21 | H16 | 117.9° | 119.9° |
| C15 | C14 | N13 | C16 | 119.1° | 119.3° |
| C15 | C14 | N13 | H5 | 119.8° | 120.4° |
| C15 | C14 | C16 | H5 | 118.9° | 120.0° |
| C15 | C14 | C16 | C17 | 57.9° | 59.0° |
| C15 | C14 | N13 | C02 | 102.0° | 85.7° |
| C15 | C14 | C16 | C21 | 59.6° | 59.8° |
| C14 | C15 | H6 | H7 | 119.2° | 120.1° |
| C15 | C14 | C16 | H8 | 179.5° | 179.6° |
| C15 | C14 | N13 | H17 | 78.0° | 94.3° |
| C18 | C17 | C16 | C14 | 57.9° | 59.0° |
| C18 | C17 | C16 | H9 | 120.1° | 119.8° |
| C18 | C17 | C16 | H10 | 120.2° | 119.9° |
| C18 | C17 | C16 | C21 | 59.6° | 59.3° |
| C18 | C17 | C16 | H8 | 179.3° | 179.6° |
| C18 | C17 | H9 | H10 | 119.6° | 120.4° |
| C17 | C18 | H11 | H12 | 119.1° | 120.1° |
| C20 | C21 | C16 | C14 | 61.0° | 59.1° |
| C20 | C21 | C16 | C17 | 56.7° | 59.3° |
| C20 | C21 | C16 | H15 | 119.8° | 119.5° |
| C20 | C21 | C16 | H16 | 119.8° | 120.1° |
| C20 | C21 | C16 | H8 | 178.1° | 179.7° |
| C21 | C20 | H13 | H14 | 120.0° | 120.1° |
| C20 | C21 | H15 | H16 | 120.6° | 120.3° |
| N13 | C14 | C16 | H5 | 121.0° | 120.2° |
| C14 | N13 | C02 | O01 | 0.2° | 0.3° |
| N13 | C14 | C16 | C17 | 178.0° | 178.8° |
| C14 | N13 | C02 | H17 | 180.0° | 180.0° |
| C14 | N13 | C02 | C03 | 180.0° | 180.0° |
| N13 | C14 | C16 | C21 | 60.5° | 60.0° |
| N13 | C14 | C15 | H6 | 1.2° | 120.3° |
| N13 | C14 | C15 | H7 | 118.2° | 0.2° |
| N13 | C14 | C16 | H8 | 60.4° | 60.6° |
| C14 | C16 | C17 | C21 | 117.5° | 118.4° |
| C14 | C16 | C17 | H8 | 121.3° | 120.6° |
| C16 | C14 | N13 | C02 | 138.9° | 155.0° |
| C14 | C16 | C21 | H8 | 120.9° | 120.6° |
| C16 | C14 | C15 | H6 | 118.9° | 120.0° |
| C16 | C14 | C15 | H7 | 121.6° | 120.0° |
| C14 | C16 | C17 | H9 | 62.2° | 178.8° |
| C14 | C16 | C17 | H10 | 178.1° | 60.9° |
| C14 | C16 | C21 | H15 | 179.2° | 60.4° |
| C14 | C16 | C21 | H16 | 58.9° | 179.1° |
| C16 | C14 | N13 | H17 | 41.1° | 25.0° |
| O01 | C02 | N13 | C03 | 179.8° | 179.7° |
| O01 | C02 | C03 | S12 | 2.4° | 179.7° |
| O01 | C02 | C03 | C04 | 177.6° | 0.0° |
| O01 | C02 | N13 | H17 | 179.9° | 179.8° |
| C17 | C16 | C21 | H8 | 121.4° | 121.0° |
| C17 | C16 | C14 | H5 | 60.9° | 61.0° |
| C16 | C17 | H9 | H10 | 119.5° | 120.3° |
| C16 | C17 | C18 | H11 | 119.7° | 119.9° |
| C16 | C17 | C18 | H12 | 120.9° | 120.0° |
| C17 | C16 | C21 | H15 | 63.2° | 178.8° |
| C17 | C16 | C21 | H16 | 176.5° | 60.7° |
| N13 | C02 | C03 | S12 | 177.8° | 0.0° |
| N13 | C02 | C03 | C04 | 2.2° | 179.8° |
| C02 | N13 | C14 | H5 | 17.7° | 34.8° |
| C02 | C03 | S12 | C04 | 180.0° | 179.8° |
| C02 | C03 | S12 | C06 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C02 | C03 | C04 | H1 | 0.1° | 0.0° |
| C03 | C02 | N13 | H17 | 0.0° | 0.0° |
| C21 | C16 | C14 | H5 | 178.5° | 179.8° |
| C21 | C16 | C17 | H9 | 179.7° | 60.5° |
| C21 | C16 | C17 | H10 | 60.6° | 179.3° |
| C16 | C21 | C20 | H13 | 118.1° | 120.0° |
| C16 | C21 | C20 | H14 | 121.9° | 119.9° |
| C16 | C21 | H15 | H16 | 120.5° | 120.7° |
| S12 | C03 | C04 | C05 | 0.1° | 0.2° |
| C03 | S12 | C06 | C05 | 0.0° | 0.3° |
| C03 | S12 | C06 | C07 | 180.0° | 180.0° |
| S12 | C03 | C04 | H1 | 179.9° | 179.8° |
| C04 | C03 | S12 | C06 | 0.0° | 0.3° |
| C03 | C04 | C05 | H1 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C03 | C04 | C05 | C11 | 179.9° | 179.9° |
| S12 | C06 | C05 | C04 | 0.1° | 0.2° |
| S12 | C06 | C05 | C07 | 180.0° | 179.7° |
| S12 | C06 | C05 | C11 | 179.9° | 179.7° |
| S12 | C06 | C07 | CL08 | 0.0° | 0.4° |
| S12 | C06 | C07 | C09 | 180.0° | 179.6° |
| C04 | C05 | C06 | C11 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 179.9° | 180.0° |
| C04 | C05 | C11 | C10 | 179.9° | 179.9° |
| C04 | C05 | C11 | H4 | 0.0° | 0.0° |
| C06 | C05 | C11 | C10 | 0.0° | 0.0° |
| C05 | C06 | C07 | CL08 | 180.0° | 180.0° |
| C05 | C06 | C07 | C09 | 0.0° | 0.0° |
| C06 | C05 | C04 | H1 | 179.9° | 180.0° |
| C06 | C05 | C11 | H4 | 180.0° | 180.0° |
| C11 | C05 | C06 | C07 | 0.0° | 0.0° |
| C05 | C11 | C10 | H4 | 180.0° | 180.0° |
| C05 | C11 | C10 | C09 | 0.0° | 0.0° |
| C11 | C05 | C04 | H1 | 0.1° | 0.1° |
| C05 | C11 | C10 | H3 | 180.0° | 180.0° |
| C06 | C07 | CL08 | C09 | 180.0° | 180.0° |
| C06 | C07 | C09 | C10 | 0.1° | 0.0° |
| C06 | C07 | C09 | H2 | 179.9° | 180.0° |
| C11 | C10 | C09 | C07 | 0.1° | 0.0° |
| C11 | C10 | C09 | H3 | 180.0° | 180.0° |
| C11 | C10 | C09 | H2 | 179.9° | 180.0° |
| CL08 | C07 | C09 | C10 | 179.9° | 180.0° |
| CL08 | C07 | C09 | H2 | 0.1° | 0.0° |
| C07 | C09 | C10 | H2 | 180.0° | 180.0° |
| C07 | C09 | C10 | H3 | 180.0° | 180.0° |
| C09 | C10 | C11 | H4 | 180.0° | 180.0° |
| H2 | C09 | C10 | H3 | 0.1° | 0.0° |
| H3 | C10 | C11 | H4 | 0.0° | 0.0° |
| H5 | C14 | C15 | H6 | 121.5° | 0.1° |
| H5 | C14 | C15 | H7 | 2.0° | 120.1° |
| H5 | C14 | C16 | H8 | 60.6° | 59.6° |
| H5 | C14 | N13 | H17 | 162.3° | 145.3° |
| H8 | C16 | C17 | H9 | 59.1° | 60.5° |
| H8 | C16 | C17 | H10 | 60.6° | 59.7° |
| H8 | C16 | C21 | H15 | 58.3° | 60.2° |
| H8 | C16 | C21 | H16 | 62.1° | 60.3° |
| H9 | C17 | C18 | H11 | 0.5° | 0.1° |
| H9 | C17 | C18 | H12 | 119.0° | 120.1° |
| H10 | C17 | C18 | H11 | 120.2° | 120.2° |
| H10 | C17 | C18 | H12 | 0.7° | 0.2° |
| H13 | C20 | C21 | H15 | 1.7° | 0.9° |
| H13 | C20 | C21 | H16 | 122.1° | 119.5° |
| H14 | C20 | C21 | H15 | 118.3° | 121.0° |
| H14 | C20 | C21 | H16 | 2.1° | 0.6° |
