E2H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C09 | sing | 1.53Å | 1.54Å | |
| O05 | S02 | doub | 1.42Å | 1.47Å | |
| C09 | C11 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C09 | N06 | sing | 1.46Å | 1.46Å | |
| N08 | S02 | sing | 1.66Å | 1.61Å | |
| N08 | C13 | doub | 1.29Å | 1.48Å | |
| S02 | O04 | doub | 1.42Å | 1.47Å | |
| S02 | C15 | sing | 1.77Å | 1.70Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| N06 | C13 | sing | 1.38Å | 1.46Å | |
| C13 | N07 | sing | 1.36Å | 1.57Å | |
| C15 | S03 | sing | 1.75Å | 1.56Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.44Å | Aromatic |
| S03 | C17 | sing | 1.76Å | 1.55Å | Aromatic |
| N07 | C14 | sing | 1.42Å | 1.55Å | |
| C14 | C16 | sing | 1.39Å | 1.60Å | Aromatic |
| C17 | C16 | doub | 1.33Å | 1.44Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.78Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| N06 | H9 | sing | 0.97Å | 1.00Å | |
| N07 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C09 | C11 | 116.4° | 117.5° |
| C12 | C09 | C10 | 117.2° | 117.5° |
| C12 | C09 | N06 | 120.6° | 115.6° |
| C09 | C12 | H5 | 109.5° | 109.5° |
| C09 | C12 | H6 | 109.5° | 109.5° |
| C09 | C12 | H7 | 109.5° | 109.5° |
| O05 | S02 | N08 | 105.6° | 106.9° |
| O05 | S02 | O04 | 117.0° | 123.6° |
| O05 | S02 | C15 | 105.8° | 106.8° |
| C11 | C09 | C10 | 60.2° | 60.0° |
| C11 | C09 | N06 | 116.7° | 117.5° |
| C09 | C11 | C10 | 59.8° | 60.0° |
| C09 | C11 | H3 | 120.0° | 117.5° |
| C09 | C11 | H4 | 120.0° | 117.5° |
| C10 | C09 | N06 | 111.0° | 117.5° |
| C09 | C10 | C11 | 60.1° | 60.0° |
| C09 | C10 | H1 | 120.0° | 117.5° |
| C09 | C10 | H2 | 120.0° | 117.5° |
| C09 | N06 | C13 | 121.9° | 120.0° |
| C09 | N06 | H9 | 119.0° | 120.0° |
| S02 | N08 | C13 | 119.3° | 121.1° |
| N08 | S02 | O04 | 106.0° | 106.9° |
| N08 | S02 | C15 | 117.2° | 104.3° |
| N08 | C13 | N06 | 122.3° | 116.1° |
| N08 | C13 | N07 | 121.6° | 127.8° |
| O04 | S02 | C15 | 105.8° | 106.9° |
| S02 | C15 | S03 | 133.6° | 128.1° |
| S02 | C15 | C14 | 119.5° | 121.4° |
| C11 | C10 | H1 | 120.0° | 117.5° |
| C11 | C10 | H2 | 120.0° | 117.5° |
| C10 | C11 | H3 | 120.1° | 117.5° |
| C10 | C11 | H4 | 120.0° | 117.5° |
| N06 | C13 | N07 | 116.1° | 116.1° |
| C13 | N06 | H9 | 119.1° | 120.0° |
| C13 | N07 | C14 | 121.1° | 122.4° |
| C13 | N07 | H10 | 119.5° | 118.8° |
| S03 | C15 | C14 | 106.9° | 110.5° |
| C15 | S03 | C17 | 107.6° | 91.0° |
| C15 | C14 | N07 | 121.4° | 120.2° |
| C15 | C14 | C16 | 109.6° | 113.2° |
| S03 | C17 | C16 | 108.3° | 109.7° |
| S03 | C17 | CL1 | 127.7° | 125.2° |
| N07 | C14 | C16 | 129.1° | 126.5° |
| C14 | N07 | H10 | 119.5° | 118.8° |
| C14 | C16 | C17 | 107.5° | 115.5° |
| C14 | C16 | H8 | 126.2° | 122.2° |
| C16 | C17 | CL1 | 123.9° | 125.1° |
| C17 | C16 | H8 | 126.2° | 122.3° |
| H1 | C10 | H2 | 109.5° | 115.6° |
| H3 | C11 | H4 | 109.5° | 115.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H7 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C09 | C11 | C10 | 107.7° | 107.5° |
| C12 | C09 | C11 | N06 | 152.3° | 145.0° |
| C12 | C09 | C10 | N06 | 144.1° | 145.1° |
| C12 | C09 | N06 | C13 | 72.1° | 80.6° |
| C12 | C09 | C10 | H1 | 3.2° | 0.1° |
| C12 | C09 | C10 | H2 | 144.2° | 145.0° |
| C12 | C09 | C11 | H3 | 142.9° | 0.0° |
| C12 | C09 | C11 | H4 | 1.7° | 145.0° |
| C09 | C12 | H5 | H6 | 120.0° | 120.0° |
| C09 | C12 | H5 | H7 | 120.0° | 120.1° |
| C09 | C12 | H6 | H7 | 120.0° | 120.0° |
| C12 | C09 | N06 | H9 | 107.9° | 99.4° |
| O05 | S02 | N08 | O04 | 124.8° | 134.1° |
| O05 | S02 | N08 | C15 | 117.4° | 112.9° |
| O05 | S02 | N08 | C13 | 117.3° | 124.6° |
| O05 | S02 | O04 | C15 | 117.4° | 124.4° |
| O05 | S02 | C15 | S03 | 62.7° | 55.9° |
| O05 | S02 | C15 | C14 | 117.2° | 124.8° |
| C11 | C09 | C10 | N06 | 109.6° | 107.5° |
| C09 | C11 | C10 | H3 | 109.4° | 107.5° |
| C09 | C11 | C10 | H4 | 109.4° | 107.5° |
| C11 | C09 | N06 | C13 | 79.0° | 65.1° |
| C11 | C09 | C10 | H1 | 109.5° | 107.5° |
| C11 | C09 | C10 | H2 | 109.5° | 107.5° |
| C09 | C11 | H3 | H4 | 144.8° | 145.7° |
| C11 | C09 | C12 | H5 | 180.0° | 64.6° |
| C11 | C09 | C12 | H6 | 60.0° | 175.4° |
| C11 | C09 | C12 | H7 | 60.0° | 55.5° |
| C11 | C09 | N06 | H9 | 101.0° | 114.9° |
| C10 | C09 | N06 | C13 | 145.2° | 133.7° |
| C09 | C10 | H1 | H2 | 144.7° | 145.7° |
| C10 | C09 | C12 | H5 | 111.7° | 133.2° |
| C10 | C09 | C12 | H6 | 8.3° | 106.8° |
| C10 | C09 | C12 | H7 | 128.3° | 13.1° |
| C10 | C09 | N06 | H9 | 34.8° | 46.3° |
| C09 | N06 | C13 | N08 | 0.0° | 5.4° |
| C09 | N06 | C13 | H9 | 180.0° | 180.0° |
| C09 | N06 | C13 | N07 | 179.9° | 174.9° |
| N06 | C09 | C10 | H1 | 140.9° | 145.0° |
| N06 | C09 | C10 | H2 | 0.1° | 0.0° |
| N06 | C09 | C11 | H3 | 9.4° | 145.0° |
| N06 | C09 | C11 | H4 | 150.6° | 0.0° |
| N06 | C09 | C12 | H5 | 28.8° | 81.1° |
| N06 | C09 | C12 | H6 | 148.8° | 38.9° |
| N06 | C09 | C12 | H7 | 91.2° | 158.8° |
| N08 | S02 | O04 | C15 | 125.1° | 111.2° |
| S02 | N08 | C13 | N06 | 179.9° | 179.5° |
| S02 | N08 | C13 | N07 | 0.2° | 0.2° |
| N08 | S02 | C15 | S03 | 179.9° | 168.8° |
| N08 | S02 | C15 | C14 | 0.1° | 11.8° |
| C13 | N08 | S02 | O04 | 118.0° | 101.3° |
| C13 | N08 | S02 | C15 | 0.2° | 11.7° |
| N08 | C13 | N06 | N07 | 179.9° | 179.7° |
| N08 | C13 | N07 | C14 | 0.1° | 15.4° |
| N08 | C13 | N06 | H9 | 180.0° | 174.6° |
| N08 | C13 | N07 | H10 | 179.9° | 164.6° |
| O04 | S02 | C15 | S03 | 62.0° | 78.2° |
| O04 | S02 | C15 | C14 | 118.0° | 101.1° |
| S02 | C15 | S03 | C14 | 179.9° | 179.4° |
| S02 | C15 | S03 | C17 | 179.9° | 179.5° |
| S02 | C15 | C14 | N07 | 0.0° | 0.4° |
| S02 | C15 | C14 | C16 | 180.0° | 179.6° |
| C11 | C10 | H1 | H2 | 144.7° | 145.7° |
| C10 | C11 | H3 | H4 | 144.9° | 145.7° |
| N06 | C13 | N07 | C14 | 180.0° | 164.2° |
| N06 | C13 | N07 | H10 | 0.0° | 15.8° |
| C13 | N07 | C14 | C15 | 0.0° | 14.2° |
| C13 | N07 | C14 | H10 | 180.0° | 180.0° |
| C13 | N07 | C14 | C16 | 180.0° | 165.9° |
| N07 | C13 | N06 | H9 | 0.2° | 5.1° |
| S03 | C15 | C14 | N07 | 180.0° | 179.9° |
| S03 | C15 | C14 | C16 | 0.1° | 0.1° |
| C15 | S03 | C17 | C16 | 0.1° | 0.0° |
| C15 | S03 | C17 | CL1 | 179.9° | 180.0° |
| C14 | C15 | S03 | C17 | 0.0° | 0.1° |
| C15 | C14 | N07 | C16 | 179.9° | 179.9° |
| C15 | C14 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | C16 | H8 | 179.9° | 179.9° |
| C15 | C14 | N07 | H10 | 180.0° | 165.8° |
| S03 | C17 | C16 | C14 | 0.1° | 0.0° |
| S03 | C17 | C16 | CL1 | 179.9° | 180.0° |
| S03 | C17 | C16 | H8 | 179.9° | 180.0° |
| N07 | C14 | C16 | C17 | 180.0° | 179.9° |
| N07 | C14 | C16 | H8 | 0.0° | 0.1° |
| C14 | C16 | C17 | H8 | 180.0° | 180.0° |
| C14 | C16 | C17 | CL1 | 180.0° | 179.9° |
| C16 | C14 | N07 | H10 | 0.0° | 14.2° |
| CL1 | C17 | C16 | H8 | 0.1° | 0.1° |
| H1 | C10 | C11 | H3 | 141.1° | 0.0° |
| H1 | C10 | C11 | H4 | 0.1° | 145.0° |
| H2 | C10 | C11 | H3 | 0.1° | 145.0° |
| H2 | C10 | C11 | H4 | 141.1° | 0.0° |
| H5 | C12 | H6 | H7 | 120.0° | 120.0° |
