QTI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.40Å | 1.42Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C29 | sing | 1.40Å | 1.42Å | Aromatic |
| C24 | C22 | sing | 1.48Å | 1.43Å | |
| C29 | F30 | sing | 1.35Å | 1.31Å | |
| C21 | C22 | doub | 1.35Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | S23 | sing | 1.76Å | 1.77Å | Aromatic |
| C20 | C19 | doub | 1.34Å | 1.40Å | Aromatic |
| S23 | C19 | sing | 1.76Å | 1.76Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.47Å | |
| C18 | N17 | sing | 1.47Å | 1.50Å | |
| C31 | N17 | sing | 1.47Å | 1.51Å | |
| C31 | C32 | sing | 1.54Å | 1.54Å | |
| N17 | C16 | sing | 1.47Å | 1.51Å | |
| C32 | N14 | sing | 1.47Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| N14 | C15 | sing | 1.47Å | 1.49Å | |
| N14 | S11 | sing | 1.66Å | 1.77Å | |
| N01 | S02 | sing | 1.66Å | 1.70Å | |
| O03 | S02 | doub | 1.42Å | 1.58Å | |
| O13 | S11 | doub | 1.42Å | 1.56Å | |
| S02 | C05 | sing | 1.76Å | 1.78Å | |
| S02 | O04 | doub | 1.42Å | 1.59Å | |
| S11 | C09 | sing | 1.76Å | 1.78Å | |
| S11 | O12 | doub | 1.42Å | 1.61Å | |
| C10 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.43Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.43Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| N01 | H8 | sing | 0.97Å | 1.00Å | |
| N01 | H9 | sing | 0.97Å | 1.00Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C26 | C25 | 120.3° | 120.2° |
| C26 | C27 | C28 | 119.1° | 120.3° |
| C27 | C26 | H6 | 119.9° | 119.9° |
| C26 | C27 | H19 | 120.4° | 119.9° |
| C26 | C25 | C24 | 121.5° | 119.9° |
| C25 | C26 | H6 | 119.9° | 119.9° |
| C26 | C25 | H18 | 119.3° | 120.1° |
| C27 | C28 | C29 | 121.1° | 120.1° |
| C27 | C28 | H7 | 119.4° | 119.9° |
| C28 | C27 | H19 | 120.4° | 119.8° |
| C25 | C24 | C29 | 117.5° | 119.7° |
| C25 | C24 | C22 | 119.0° | 120.2° |
| C24 | C25 | H18 | 119.3° | 120.0° |
| C28 | C29 | C24 | 120.5° | 119.8° |
| C28 | C29 | F30 | 117.4° | 120.1° |
| C29 | C28 | H7 | 119.5° | 120.0° |
| C29 | C24 | C22 | 123.5° | 120.2° |
| C24 | C29 | F30 | 122.1° | 120.1° |
| C24 | C22 | C21 | 125.9° | 125.3° |
| C24 | C22 | S23 | 129.0° | 125.2° |
| C22 | C21 | C20 | 116.9° | 114.7° |
| C21 | C22 | S23 | 105.1° | 109.5° |
| C22 | C21 | H5 | 121.5° | 122.6° |
| C21 | C20 | C19 | 115.2° | 115.1° |
| C21 | C20 | H4 | 122.4° | 122.5° |
| C20 | C21 | H5 | 121.5° | 122.7° |
| C22 | S23 | C19 | 96.5° | 91.0° |
| C20 | C19 | S23 | 106.3° | 109.8° |
| C20 | C19 | C18 | 126.3° | 125.1° |
| C19 | C20 | H4 | 122.4° | 122.4° |
| S23 | C19 | C18 | 127.4° | 125.1° |
| C19 | C18 | N17 | 113.7° | 109.5° |
| C19 | C18 | H16 | 108.4° | 109.5° |
| C19 | C18 | H17 | 108.4° | 109.4° |
| C18 | N17 | C31 | 111.0° | 111.0° |
| C18 | N17 | C16 | 110.3° | 111.0° |
| N17 | C18 | H16 | 108.4° | 109.5° |
| N17 | C18 | H17 | 108.4° | 109.5° |
| N17 | C31 | C32 | 111.9° | 109.4° |
| C31 | N17 | C16 | 112.6° | 111.2° |
| N17 | C31 | H20 | 108.9° | 109.5° |
| N17 | C31 | H21 | 108.9° | 109.5° |
| C31 | C32 | N14 | 108.7° | 108.4° |
| C32 | C31 | H20 | 108.8° | 109.5° |
| C32 | C31 | H21 | 108.8° | 109.4° |
| C31 | C32 | H22 | 109.7° | 109.6° |
| C31 | C32 | H23 | 109.7° | 109.6° |
| N17 | C16 | C15 | 111.5° | 109.3° |
| N17 | C16 | H13 | 108.9° | 109.5° |
| N17 | C16 | H14 | 109.0° | 109.5° |
| C32 | N14 | C15 | 118.2° | 118.2° |
| C32 | N14 | S11 | 115.4° | 120.9° |
| N14 | C32 | H22 | 109.7° | 109.8° |
| N14 | C32 | H23 | 109.7° | 109.6° |
| C16 | C15 | N14 | 108.3° | 108.7° |
| C16 | C15 | H2 | 109.8° | 109.6° |
| C16 | C15 | H3 | 109.8° | 109.6° |
| C15 | C16 | H13 | 109.0° | 109.5° |
| C15 | C16 | H14 | 109.0° | 109.5° |
| C15 | N14 | S11 | 115.6° | 120.9° |
| N14 | C15 | H2 | 109.7° | 109.6° |
| N14 | C15 | H3 | 109.8° | 109.6° |
| N14 | S11 | O13 | 111.2° | 106.4° |
| N14 | S11 | C09 | 111.2° | 107.2° |
| N14 | S11 | O12 | 109.9° | 106.4° |
| N01 | S02 | O03 | 108.8° | 106.4° |
| N01 | S02 | C05 | 107.4° | 107.2° |
| N01 | S02 | O04 | 112.0° | 106.4° |
| S02 | N01 | H8 | 109.5° | 120.0° |
| S02 | N01 | H9 | 109.5° | 120.0° |
| O03 | S02 | C05 | 108.7° | 106.4° |
| O03 | S02 | O04 | 111.1° | 123.2° |
| O13 | S11 | C09 | 109.0° | 106.4° |
| O13 | S11 | O12 | 110.4° | 123.2° |
| C05 | S02 | O04 | 108.7° | 106.4° |
| S02 | C05 | C10 | 119.8° | 120.0° |
| S02 | C05 | C06 | 119.6° | 120.0° |
| C09 | S11 | O12 | 104.9° | 106.3° |
| S11 | C09 | C10 | 121.1° | 120.0° |
| S11 | C09 | C08 | 119.0° | 120.0° |
| C05 | C10 | C09 | 119.6° | 120.0° |
| C10 | C05 | C06 | 120.6° | 120.0° |
| C05 | C10 | H1 | 120.2° | 120.0° |
| C10 | C09 | C08 | 119.9° | 120.0° |
| C09 | C10 | H1 | 120.2° | 120.0° |
| C05 | C06 | C07 | 119.9° | 120.0° |
| C05 | C06 | H10 | 120.1° | 120.0° |
| C09 | C08 | C07 | 120.5° | 120.0° |
| C09 | C08 | H12 | 119.7° | 120.0° |
| C06 | C07 | C08 | 119.5° | 120.0° |
| C07 | C06 | H10 | 120.1° | 120.0° |
| C06 | C07 | H11 | 120.2° | 120.0° |
| C08 | C07 | H11 | 120.2° | 120.0° |
| C07 | C08 | H12 | 119.7° | 119.9° |
| H2 | C15 | H3 | 109.5° | 109.6° |
| H8 | N01 | H9 | 109.5° | 120.0° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H20 | C31 | H21 | 109.5° | 109.5° |
| H22 | C32 | H23 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C26 | C25 | H6 | 180.0° | 179.7° |
| C26 | C27 | C28 | H19 | 180.0° | 179.7° |
| C27 | C26 | C25 | C24 | 0.4° | 0.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.5° |
| C26 | C27 | C28 | H7 | 179.9° | 180.0° |
| C27 | C26 | C25 | H18 | 179.6° | 179.9° |
| C25 | C26 | C27 | C28 | 0.4° | 0.3° |
| C26 | C25 | C24 | H18 | 180.0° | 179.9° |
| C26 | C25 | C24 | C29 | 0.2° | 0.1° |
| C26 | C25 | C24 | C22 | 179.7° | 179.7° |
| C25 | C26 | C27 | H19 | 179.7° | 180.0° |
| C27 | C28 | C29 | H7 | 180.0° | 179.5° |
| C27 | C28 | C29 | C24 | 0.1° | 0.6° |
| C27 | C28 | C29 | F30 | 179.6° | 179.5° |
| C28 | C27 | C26 | H6 | 179.6° | 180.0° |
| C25 | C24 | C29 | C28 | 0.0° | 0.3° |
| C25 | C24 | C29 | C22 | 180.0° | 179.6° |
| C25 | C24 | C29 | F30 | 179.7° | 179.7° |
| C25 | C24 | C22 | C21 | 44.6° | 49.7° |
| C25 | C24 | C22 | S23 | 134.8° | 130.3° |
| C24 | C25 | C26 | H6 | 179.6° | 179.8° |
| C28 | C29 | C24 | F30 | 179.7° | 179.9° |
| C28 | C29 | C24 | C22 | 180.0° | 180.0° |
| C29 | C28 | C27 | H19 | 179.9° | 179.7° |
| C29 | C24 | C22 | C21 | 135.4° | 129.9° |
| C29 | C24 | C22 | S23 | 45.1° | 50.0° |
| C24 | C29 | C28 | H7 | 179.9° | 179.9° |
| C29 | C24 | C25 | H18 | 179.8° | 180.0° |
| C22 | C24 | C29 | F30 | 0.3° | 0.1° |
| C24 | C22 | C21 | S23 | 179.6° | 180.0° |
| C24 | C22 | C21 | C20 | 179.5° | 180.0° |
| C24 | C22 | S23 | C19 | 179.4° | 180.0° |
| C24 | C22 | C21 | H5 | 0.5° | 0.1° |
| C22 | C24 | C25 | H18 | 0.2° | 0.4° |
| F30 | C29 | C28 | H7 | 0.4° | 0.0° |
| C22 | C21 | C20 | H5 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C21 | C22 | S23 | C19 | 0.2° | 0.0° |
| C22 | C21 | C20 | H4 | 179.9° | 179.7° |
| C20 | C21 | C22 | S23 | 0.1° | 0.0° |
| C21 | C20 | C19 | H4 | 180.0° | 179.7° |
| C21 | C20 | C19 | S23 | 0.2° | 0.0° |
| C21 | C20 | C19 | C18 | 179.3° | 179.8° |
| C22 | S23 | C19 | C20 | 0.2° | 0.0° |
| C22 | S23 | C19 | C18 | 179.3° | 179.8° |
| S23 | C22 | C21 | H5 | 179.9° | 180.0° |
| C20 | C19 | S23 | C18 | 179.1° | 179.8° |
| C20 | C19 | C18 | N17 | 140.4° | 90.0° |
| C19 | C20 | C21 | H5 | 179.9° | 180.0° |
| C20 | C19 | C18 | H16 | 19.8° | 30.1° |
| C20 | C19 | C18 | H17 | 99.0° | 150.0° |
| S23 | C19 | C18 | N17 | 40.6° | 90.3° |
| S23 | C19 | C20 | H4 | 179.8° | 179.7° |
| S23 | C19 | C18 | H16 | 161.3° | 149.7° |
| S23 | C19 | C18 | H17 | 80.0° | 29.8° |
| C19 | C18 | N17 | H16 | 120.6° | 120.0° |
| C19 | C18 | N17 | H17 | 120.6° | 120.0° |
| C19 | C18 | N17 | C31 | 62.8° | 65.7° |
| C19 | C18 | N17 | C16 | 171.6° | 170.0° |
| C18 | C19 | C20 | H4 | 0.7° | 0.1° |
| C19 | C18 | H16 | H17 | 118.1° | 119.9° |
| C18 | N17 | C31 | C16 | 124.3° | 124.1° |
| C18 | N17 | C31 | C32 | 179.1° | 172.8° |
| C18 | N17 | C16 | C15 | 179.7° | 172.8° |
| C18 | N17 | C16 | H13 | 60.0° | 52.8° |
| C18 | N17 | C16 | H14 | 59.4° | 67.2° |
| N17 | C18 | H16 | H17 | 118.1° | 120.0° |
| C18 | N17 | C31 | H20 | 60.5° | 52.8° |
| C18 | N17 | C31 | H21 | 58.8° | 67.3° |
| N17 | C31 | C32 | H20 | 120.4° | 120.0° |
| N17 | C31 | C32 | H21 | 120.4° | 120.0° |
| N17 | C31 | C32 | N14 | 51.0° | 53.7° |
| C31 | N17 | C16 | C15 | 55.7° | 63.1° |
| C31 | N17 | C16 | H13 | 64.6° | 176.9° |
| C31 | N17 | C16 | H14 | 176.0° | 56.9° |
| C31 | N17 | C18 | H16 | 57.8° | 174.3° |
| C31 | N17 | C18 | H17 | 176.5° | 54.3° |
| N17 | C31 | H20 | H21 | 118.9° | 120.1° |
| N17 | C31 | C32 | H22 | 68.9° | 173.6° |
| N17 | C31 | C32 | H23 | 170.9° | 65.8° |
| C32 | C31 | N17 | C16 | 54.9° | 63.1° |
| C31 | C32 | N14 | H22 | 119.9° | 119.7° |
| C31 | C32 | N14 | H23 | 119.9° | 119.6° |
| C31 | C32 | N14 | C15 | 53.6° | 51.0° |
| C31 | C32 | N14 | S11 | 163.5° | 129.0° |
| C32 | C31 | H20 | H21 | 118.9° | 120.0° |
| C31 | C32 | H22 | H23 | 120.4° | 120.5° |
| N17 | C16 | C15 | H13 | 120.3° | 119.9° |
| N17 | C16 | C15 | H14 | 120.3° | 120.0° |
| N17 | C16 | C15 | N14 | 52.4° | 54.0° |
| N17 | C16 | C15 | H2 | 172.2° | 65.9° |
| N17 | C16 | C15 | H3 | 67.4° | 173.7° |
| N17 | C16 | H13 | H14 | 119.1° | 120.1° |
| C16 | N17 | C18 | H16 | 67.8° | 50.0° |
| C16 | N17 | C18 | H17 | 51.0° | 70.0° |
| C16 | N17 | C31 | H20 | 175.2° | 176.9° |
| C16 | N17 | C31 | H21 | 65.5° | 56.9° |
| C32 | N14 | C15 | C16 | 54.4° | 51.3° |
| C32 | N14 | C15 | S11 | 142.9° | 180.0° |
| C32 | N14 | S11 | O13 | 49.3° | 23.5° |
| C32 | N14 | S11 | C09 | 72.4° | 90.0° |
| C32 | N14 | S11 | O12 | 171.9° | 156.5° |
| C32 | N14 | C15 | H2 | 174.3° | 68.5° |
| C32 | N14 | C15 | H3 | 65.4° | 171.1° |
| N14 | C32 | C31 | H20 | 171.3° | 173.7° |
| N14 | C32 | C31 | H21 | 69.4° | 66.3° |
| N14 | C32 | H22 | H23 | 120.4° | 120.6° |
| C16 | C15 | N14 | H2 | 119.8° | 119.8° |
| C16 | C15 | N14 | H3 | 119.8° | 119.8° |
| C16 | C15 | N14 | S11 | 162.7° | 128.7° |
| C16 | C15 | H2 | H3 | 120.6° | 120.4° |
| C15 | C16 | H13 | H14 | 119.1° | 120.1° |
| C15 | N14 | S11 | O13 | 166.9° | 156.5° |
| C15 | N14 | S11 | C09 | 71.5° | 90.0° |
| C15 | N14 | S11 | O12 | 44.3° | 23.5° |
| N14 | C15 | H2 | H3 | 120.5° | 120.4° |
| N14 | C15 | C16 | H13 | 67.9° | 173.9° |
| N14 | C15 | C16 | H14 | 172.7° | 66.0° |
| C15 | N14 | C32 | H22 | 66.3° | 170.8° |
| C15 | N14 | C32 | H23 | 173.5° | 68.5° |
| N14 | S11 | O13 | C09 | 122.9° | 114.1° |
| N14 | S11 | O13 | O12 | 122.3° | 123.0° |
| N14 | S11 | C09 | O12 | 118.8° | 113.5° |
| N14 | S11 | C09 | C10 | 96.6° | 90.0° |
| N14 | S11 | C09 | C08 | 82.8° | 90.0° |
| S11 | N14 | C15 | H2 | 42.8° | 111.5° |
| S11 | N14 | C15 | H3 | 77.5° | 8.9° |
| S11 | N14 | C32 | H22 | 76.6° | 9.3° |
| S11 | N14 | C32 | H23 | 43.6° | 111.5° |
| N01 | S02 | O03 | C05 | 116.7° | 114.1° |
| N01 | S02 | O03 | O04 | 123.7° | 122.9° |
| N01 | S02 | C05 | O04 | 121.4° | 113.5° |
| N01 | S02 | C05 | C10 | 107.7° | 90.0° |
| N01 | S02 | C05 | C06 | 70.9° | 90.0° |
| S02 | N01 | H8 | H9 | 120.0° | 179.9° |
| O03 | S02 | C05 | O04 | 121.0° | 132.9° |
| O03 | S02 | C05 | C10 | 9.9° | 23.5° |
| O03 | S02 | C05 | C06 | 171.5° | 156.5° |
| O03 | S02 | N01 | H8 | 180.0° | 96.4° |
| O03 | S02 | N01 | H9 | 60.0° | 83.5° |
| O13 | S11 | C09 | O12 | 118.3° | 132.9° |
| O13 | S11 | C09 | C10 | 26.3° | 23.6° |
| O13 | S11 | C09 | C08 | 154.3° | 156.5° |
| S02 | C05 | C10 | C06 | 178.6° | 180.0° |
| S02 | C05 | C10 | C09 | 179.1° | 180.0° |
| S02 | C05 | C06 | C07 | 179.9° | 180.0° |
| S02 | C05 | C10 | H1 | 0.9° | 0.3° |
| C05 | S02 | N01 | H8 | 62.5° | 150.0° |
| C05 | S02 | N01 | H9 | 57.5° | 30.0° |
| S02 | C05 | C06 | H10 | 0.1° | 0.0° |
| O04 | S02 | C05 | C10 | 130.9° | 156.5° |
| O04 | S02 | C05 | C06 | 50.4° | 23.5° |
| O04 | S02 | N01 | H8 | 56.9° | 36.5° |
| O04 | S02 | N01 | H9 | 176.9° | 143.6° |
| S11 | C09 | C10 | C05 | 178.8° | 180.0° |
| S11 | C09 | C10 | C08 | 179.3° | 179.9° |
| S11 | C09 | C08 | C07 | 178.6° | 180.0° |
| S11 | C09 | C10 | H1 | 1.2° | 0.3° |
| S11 | C09 | C08 | H12 | 1.4° | 0.0° |
| O12 | S11 | C09 | C10 | 144.6° | 156.5° |
| O12 | S11 | C09 | C08 | 36.0° | 23.6° |
| C05 | C10 | C09 | H1 | 180.0° | 179.7° |
| C05 | C10 | C09 | C08 | 0.6° | 0.0° |
| C10 | C05 | C06 | C07 | 1.3° | 0.0° |
| C10 | C05 | C06 | H10 | 178.7° | 180.0° |
| C09 | C10 | C05 | C06 | 0.5° | 0.0° |
| C10 | C09 | C08 | C07 | 0.7° | 0.1° |
| C10 | C09 | C08 | H12 | 179.3° | 180.0° |
| C05 | C06 | C07 | H10 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 1.1° | 0.0° |
| C06 | C05 | C10 | H1 | 179.5° | 179.7° |
| C05 | C06 | C07 | H11 | 178.9° | 180.0° |
| C09 | C08 | C07 | C06 | 0.1° | 0.1° |
| C09 | C08 | C07 | H12 | 180.0° | 180.0° |
| C08 | C09 | C10 | H1 | 179.5° | 179.7° |
| C09 | C08 | C07 | H11 | 179.9° | 180.0° |
| C06 | C07 | C08 | H11 | 180.0° | 180.0° |
| C06 | C07 | C08 | H12 | 179.9° | 180.0° |
| C08 | C07 | C06 | H10 | 178.9° | 180.0° |
| H2 | C15 | C16 | H13 | 51.9° | 54.1° |
| H2 | C15 | C16 | H14 | 67.5° | 174.1° |
| H3 | C15 | C16 | H13 | 172.3° | 66.3° |
| H3 | C15 | C16 | H14 | 52.9° | 53.7° |
| H4 | C20 | C21 | H5 | 0.1° | 0.3° |
| H6 | C26 | C25 | H18 | 0.4° | 0.4° |
| H6 | C26 | C27 | H19 | 0.3° | 0.3° |
| H7 | C28 | C27 | H19 | 0.1° | 0.2° |
| H10 | C06 | C07 | H11 | 1.1° | 0.0° |
| H11 | C07 | C08 | H12 | 0.1° | 0.0° |
| H20 | C31 | C32 | H22 | 51.5° | 66.5° |
| H20 | C31 | C32 | H23 | 68.8° | 54.2° |
| H21 | C31 | C32 | H22 | 170.7° | 53.6° |
| H21 | C31 | C32 | H23 | 50.5° | 174.2° |
