RTR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N29 | C28 | doub | 1.30Å | 1.34Å | |
| N29 | H29 | sing | 0.97Å | 1.02Å | |
| C28 | N30 | sing | 1.38Å | 1.33Å | |
| C28 | C27 | sing | 1.48Å | 1.47Å | |
| N30 | H301 | sing | 0.97Å | 1.02Å | |
| N30 | H302 | sing | 0.97Å | 1.02Å | |
| C27 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C27 | C25 | sing | 1.39Å | 1.42Å | Aromatic |
| C26 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C24 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| C23 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C21 | N19 | sing | 1.47Å | 1.47Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| N19 | C16 | sing | 1.33Å | 1.40Å | |
| N19 | C17 | sing | 1.46Å | 1.49Å | |
| C16 | O20 | doub | 1.21Å | 1.23Å | |
| C16 | C12 | sing | 1.50Å | 1.55Å | |
| C12 | N7 | sing | 1.47Å | 1.47Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| N7 | C13 | sing | 1.47Å | 1.65Å | |
| N7 | S4 | sing | 1.65Å | 1.75Å | |
| C13 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| S4 | O8 | doub | 1.42Å | 1.43Å | |
| S4 | O9 | doub | 1.42Å | 1.43Å | |
| S4 | C1 | sing | 1.76Å | 1.72Å | |
| C1 | C3 | doub | 1.34Å | 1.41Å | Aromatic |
| C1 | S2 | sing | 1.78Å | 1.70Å | Aromatic |
| C3 | C6 | sing | 1.46Å | 1.46Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C6 | C5 | doub | 1.41Å | 1.45Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | S2 | sing | 1.77Å | 1.70Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C14 | CL | sing | 1.74Å | 1.72Å | |
| C14 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C11 | doub | 1.36Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | N29 | H29 | 96.0° | 120.0° |
| N29 | C28 | N30 | 118.9° | 120.0° |
| N29 | C28 | C27 | 119.7° | 120.0° |
| N30 | C28 | C27 | 121.4° | 120.1° |
| C28 | N30 | H301 | 118.9° | 120.0° |
| C28 | N30 | H302 | 108.9° | 120.0° |
| C28 | C27 | C26 | 120.1° | 120.1° |
| C28 | C27 | C25 | 121.1° | 120.1° |
| H301 | N30 | H302 | 108.8° | 120.0° |
| C26 | C27 | C25 | 118.9° | 119.8° |
| C27 | C26 | C24 | 120.3° | 119.8° |
| C27 | C26 | H26 | 120.1° | 120.1° |
| C27 | C25 | C23 | 120.6° | 119.9° |
| C27 | C25 | H25 | 120.1° | 120.1° |
| C24 | C26 | H26 | 119.7° | 120.1° |
| C26 | C24 | C22 | 121.1° | 120.2° |
| C26 | C24 | H24 | 119.2° | 119.9° |
| C22 | C24 | H24 | 119.7° | 119.9° |
| C24 | C22 | C23 | 118.7° | 120.3° |
| C24 | C22 | C21 | 119.6° | 119.9° |
| C23 | C22 | C21 | 121.7° | 119.9° |
| C22 | C23 | C25 | 120.5° | 120.1° |
| C22 | C23 | H23 | 119.9° | 119.9° |
| C22 | C21 | N19 | 113.5° | 109.5° |
| C22 | C21 | H211 | 110.7° | 109.5° |
| C22 | C21 | H212 | 110.7° | 109.5° |
| C25 | C23 | H23 | 119.6° | 120.0° |
| C23 | C25 | H25 | 119.3° | 120.1° |
| N19 | C21 | H211 | 110.7° | 109.5° |
| N19 | C21 | H212 | 110.8° | 109.5° |
| C21 | N19 | C16 | 118.9° | 117.7° |
| C21 | N19 | C17 | 117.6° | 117.7° |
| H211 | C21 | H212 | 99.5° | 109.4° |
| C16 | N19 | C17 | 123.5° | 124.6° |
| N19 | C16 | O20 | 123.9° | 118.4° |
| N19 | C16 | C12 | 115.8° | 123.1° |
| N19 | C17 | C13 | 112.0° | 110.8° |
| N19 | C17 | H171 | 111.3° | 109.2° |
| N19 | C17 | H172 | 111.3° | 109.2° |
| O20 | C16 | C12 | 120.3° | 118.5° |
| C16 | C12 | N7 | 116.3° | 109.0° |
| C16 | C12 | H121 | 109.7° | 109.7° |
| C16 | C12 | H122 | 109.7° | 109.4° |
| N7 | C12 | H121 | 109.8° | 109.5° |
| N7 | C12 | H122 | 109.8° | 109.6° |
| C12 | N7 | C13 | 108.9° | 117.3° |
| C12 | N7 | S4 | 116.0° | 121.4° |
| H121 | C12 | H122 | 100.5° | 109.7° |
| C13 | N7 | S4 | 117.1° | 121.3° |
| N7 | C13 | C17 | 98.3° | 108.2° |
| N7 | C13 | H131 | 116.5° | 109.7° |
| N7 | C13 | H132 | 116.5° | 109.8° |
| N7 | S4 | O8 | 103.4° | 105.7° |
| N7 | S4 | O9 | 106.1° | 105.8° |
| N7 | S4 | C1 | 109.0° | 107.4° |
| C17 | C13 | H131 | 116.5° | 109.7° |
| C17 | C13 | H132 | 116.5° | 109.7° |
| C13 | C17 | H171 | 111.3° | 109.2° |
| C13 | C17 | H172 | 111.3° | 109.2° |
| H131 | C13 | H132 | 93.9° | 109.8° |
| H171 | C17 | H172 | 99.0° | 109.2° |
| O8 | S4 | O9 | 118.8° | 125.4° |
| O8 | S4 | C1 | 109.8° | 105.7° |
| O9 | S4 | C1 | 109.2° | 105.8° |
| S4 | C1 | C3 | 121.0° | 128.3° |
| S4 | C1 | S2 | 126.6° | 128.2° |
| C3 | C1 | S2 | 112.4° | 103.5° |
| C1 | C3 | C6 | 111.7° | 119.4° |
| C1 | C3 | H3 | 122.8° | 120.3° |
| C1 | S2 | C5 | 94.0° | 98.9° |
| C6 | C3 | H3 | 125.5° | 120.3° |
| C3 | C6 | C5 | 110.4° | 114.6° |
| C3 | C6 | C11 | 129.7° | 128.8° |
| C5 | C6 | C11 | 119.9° | 116.6° |
| C6 | C5 | S2 | 111.5° | 103.6° |
| C6 | C5 | C10 | 119.3° | 122.1° |
| C6 | C11 | C15 | 120.8° | 120.8° |
| C6 | C11 | H11 | 118.7° | 119.6° |
| S2 | C5 | C10 | 129.2° | 134.3° |
| C5 | C10 | C14 | 120.2° | 119.5° |
| C5 | C10 | H10 | 119.1° | 120.3° |
| C14 | C10 | H10 | 120.8° | 120.2° |
| C10 | C14 | CL | 119.5° | 120.3° |
| C10 | C14 | C15 | 121.3° | 119.5° |
| CL | C14 | C15 | 119.1° | 120.2° |
| C14 | C15 | C11 | 118.5° | 121.5° |
| C14 | C15 | H15 | 120.7° | 119.2° |
| C11 | C15 | H15 | 120.8° | 119.2° |
| C15 | C11 | H11 | 120.5° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N29 | C28 | N30 | C27 | 179.2° | 180.0° |
| N29 | C28 | N30 | H301 | 180.0° | 0.0° |
| N29 | C28 | N30 | H302 | 54.8° | 179.8° |
| N29 | C28 | C27 | C26 | 163.8° | 0.0° |
| N29 | C28 | C27 | C25 | 16.4° | 179.7° |
| H29 | N29 | C28 | N30 | 15.2° | 180.0° |
| H29 | N29 | C28 | C27 | 164.0° | 0.0° |
| C28 | N30 | H301 | H302 | 125.3° | 179.8° |
| N30 | C28 | C27 | C26 | 17.0° | 180.0° |
| N30 | C28 | C27 | C25 | 162.8° | 0.3° |
| C27 | C28 | N30 | H301 | 0.8° | 180.0° |
| C27 | C28 | N30 | H302 | 124.4° | 0.2° |
| C28 | C27 | C26 | C25 | 179.8° | 179.7° |
| C28 | C27 | C26 | C24 | 179.6° | 180.0° |
| C28 | C27 | C26 | H26 | 0.3° | 0.0° |
| C28 | C27 | C25 | C23 | 179.6° | 179.7° |
| C28 | C27 | C25 | H25 | 0.3° | 0.2° |
| C27 | C26 | C24 | H26 | 180.0° | 180.0° |
| C27 | C26 | C24 | C22 | 0.1° | 0.0° |
| C27 | C26 | C24 | H24 | 179.9° | 180.0° |
| C26 | C27 | C25 | C23 | 0.1° | 0.5° |
| C26 | C27 | C25 | H25 | 179.9° | 180.0° |
| C25 | C27 | C26 | C24 | 0.1° | 0.3° |
| C25 | C27 | C26 | H26 | 179.9° | 179.7° |
| C27 | C25 | C23 | C22 | 0.1° | 0.5° |
| C27 | C25 | C23 | H25 | 180.0° | 179.5° |
| C27 | C25 | C23 | H23 | 179.9° | 179.7° |
| C26 | C24 | C22 | H24 | 180.0° | 180.0° |
| C26 | C24 | C22 | C23 | 0.0° | 0.0° |
| C26 | C24 | C22 | C21 | 179.3° | 180.0° |
| H26 | C26 | C24 | C22 | 180.0° | 180.0° |
| H26 | C26 | C24 | H24 | 0.1° | 0.0° |
| C24 | C22 | C23 | C21 | 179.3° | 180.0° |
| C24 | C22 | C23 | C25 | 0.0° | 0.3° |
| C24 | C22 | C23 | H23 | 180.0° | 180.0° |
| C24 | C22 | C21 | N19 | 131.6° | 90.0° |
| C24 | C22 | C21 | H211 | 6.3° | 150.0° |
| C24 | C22 | C21 | H212 | 103.1° | 30.0° |
| H24 | C24 | C22 | C23 | 180.0° | 180.0° |
| H24 | C24 | C22 | C21 | 0.6° | 0.0° |
| C22 | C23 | C25 | H23 | 180.0° | 179.7° |
| C22 | C23 | C25 | H25 | 180.0° | 180.0° |
| C23 | C22 | C21 | N19 | 49.1° | 90.0° |
| C23 | C22 | C21 | H211 | 174.4° | 30.0° |
| C23 | C22 | C21 | H212 | 76.2° | 150.0° |
| C21 | C22 | C23 | C25 | 179.3° | 179.8° |
| C21 | C22 | C23 | H23 | 0.7° | 0.0° |
| C22 | C21 | N19 | H211 | 125.3° | 120.0° |
| C22 | C21 | N19 | H212 | 125.3° | 120.1° |
| C22 | C21 | H211 | H212 | 116.6° | 120.0° |
| C22 | C21 | N19 | C16 | 107.7° | 90.3° |
| C22 | C21 | N19 | C17 | 73.1° | 90.0° |
| H23 | C23 | C25 | H25 | 0.0° | 0.2° |
| N19 | C21 | H211 | H212 | 116.6° | 120.0° |
| C21 | N19 | C16 | C17 | 179.2° | 179.7° |
| C21 | N19 | C16 | O20 | 0.5° | 4.5° |
| C21 | N19 | C16 | C12 | 179.4° | 176.0° |
| C21 | N19 | C17 | C13 | 148.7° | 158.1° |
| C21 | N19 | C17 | H171 | 23.4° | 81.6° |
| C21 | N19 | C17 | H172 | 86.0° | 37.8° |
| H211 | C21 | N19 | C16 | 127.1° | 149.7° |
| H211 | C21 | N19 | C17 | 52.2° | 30.0° |
| H212 | C21 | N19 | C16 | 17.6° | 29.8° |
| H212 | C21 | N19 | C17 | 161.6° | 149.9° |
| N19 | C16 | O20 | C12 | 180.0° | 179.5° |
| N19 | C16 | C12 | N7 | 9.8° | 12.2° |
| N19 | C16 | C12 | H121 | 135.1° | 132.1° |
| N19 | C16 | C12 | H122 | 115.4° | 107.5° |
| C16 | N19 | C17 | C13 | 32.1° | 21.6° |
| C16 | N19 | C17 | H171 | 157.4° | 98.7° |
| C16 | N19 | C17 | H172 | 93.2° | 141.9° |
| C17 | N19 | C16 | O20 | 179.7° | 175.8° |
| C17 | N19 | C16 | C12 | 0.2° | 3.7° |
| N19 | C17 | C13 | N7 | 62.8° | 46.7° |
| N19 | C17 | C13 | H171 | 125.3° | 120.3° |
| N19 | C17 | C13 | H172 | 125.3° | 120.3° |
| N19 | C17 | C13 | H131 | 171.9° | 72.9° |
| N19 | C17 | C13 | H132 | 62.5° | 166.4° |
| N19 | C17 | H171 | H172 | 117.1° | 119.4° |
| O20 | C16 | C12 | N7 | 170.1° | 167.3° |
| O20 | C16 | C12 | H121 | 44.9° | 47.4° |
| O20 | C16 | C12 | H122 | 64.6° | 73.0° |
| C16 | C12 | N7 | H121 | 125.2° | 120.0° |
| C16 | C12 | N7 | H122 | 125.2° | 119.6° |
| C16 | C12 | H121 | H122 | 115.5° | 120.1° |
| C16 | C12 | N7 | C13 | 47.1° | 42.5° |
| C16 | C12 | N7 | S4 | 178.4° | 137.5° |
| N7 | C12 | H121 | H122 | 115.6° | 120.3° |
| C12 | N7 | C13 | S4 | 134.0° | 180.0° |
| C12 | N7 | C13 | C17 | 72.1° | 61.5° |
| C12 | N7 | C13 | H131 | 162.6° | 58.1° |
| C12 | N7 | C13 | H132 | 53.1° | 178.9° |
| C12 | N7 | S4 | O8 | 172.2° | 22.6° |
| C12 | N7 | S4 | O9 | 46.5° | 157.4° |
| C12 | N7 | S4 | C1 | 71.0° | 89.9° |
| H121 | C12 | N7 | C13 | 172.3° | 162.6° |
| H121 | C12 | N7 | S4 | 53.1° | 17.4° |
| H122 | C12 | N7 | C13 | 78.1° | 77.1° |
| H122 | C12 | N7 | S4 | 56.4° | 102.9° |
| N7 | C13 | C17 | H131 | 125.3° | 119.6° |
| N7 | C13 | C17 | H132 | 125.3° | 119.7° |
| N7 | C13 | H131 | H132 | 122.3° | 120.7° |
| N7 | C13 | C17 | H171 | 172.0° | 73.6° |
| N7 | C13 | C17 | H172 | 62.5° | 167.0° |
| C13 | N7 | S4 | O8 | 57.0° | 157.4° |
| C13 | N7 | S4 | O9 | 177.3° | 22.6° |
| C13 | N7 | S4 | C1 | 59.8° | 90.1° |
| S4 | N7 | C13 | C17 | 153.9° | 118.5° |
| S4 | N7 | C13 | H131 | 28.6° | 121.9° |
| S4 | N7 | C13 | H132 | 80.9° | 1.1° |
| N7 | S4 | O8 | O9 | 117.1° | 123.2° |
| N7 | S4 | O8 | C1 | 116.2° | 113.7° |
| N7 | S4 | O9 | C1 | 117.4° | 113.7° |
| N7 | S4 | C1 | C3 | 85.9° | 89.6° |
| N7 | S4 | C1 | S2 | 93.8° | 90.0° |
| C17 | C13 | H131 | H132 | 122.2° | 120.6° |
| C13 | C17 | H171 | H172 | 117.2° | 119.4° |
| H131 | C13 | C17 | H171 | 46.7° | 166.8° |
| H131 | C13 | C17 | H172 | 62.8° | 47.4° |
| H132 | C13 | C17 | H171 | 62.8° | 46.1° |
| H132 | C13 | C17 | H172 | 172.2° | 73.3° |
| O8 | S4 | O9 | C1 | 127.0° | 123.2° |
| O8 | S4 | C1 | C3 | 161.5° | 22.9° |
| O8 | S4 | C1 | S2 | 18.8° | 157.5° |
| O9 | S4 | C1 | C3 | 29.6° | 157.7° |
| O9 | S4 | C1 | S2 | 150.7° | 22.6° |
| S4 | C1 | C3 | S2 | 179.7° | 179.7° |
| S4 | C1 | C3 | C6 | 179.7° | 179.9° |
| S4 | C1 | C3 | H3 | 0.3° | 0.0° |
| S4 | C1 | S2 | C5 | 179.6° | 180.0° |
| C1 | C3 | C6 | H3 | 180.0° | 179.8° |
| C1 | C3 | C6 | C5 | 0.0° | 0.4° |
| C1 | C3 | C6 | C11 | 179.9° | 179.8° |
| C3 | C1 | S2 | C5 | 0.1° | 0.3° |
| S2 | C1 | C3 | C6 | 0.1° | 0.4° |
| S2 | C1 | C3 | H3 | 180.0° | 179.8° |
| C1 | S2 | C5 | C6 | 0.1° | 0.1° |
| C1 | S2 | C5 | C10 | 180.0° | 179.9° |
| C3 | C6 | C5 | C11 | 179.9° | 179.8° |
| C3 | C6 | C5 | S2 | 0.1° | 0.2° |
| C3 | C6 | C5 | C10 | 180.0° | 179.7° |
| C3 | C6 | C11 | C15 | 179.8° | 179.7° |
| C3 | C6 | C11 | H11 | 0.1° | 0.3° |
| H3 | C3 | C6 | C5 | 180.0° | 179.8° |
| H3 | C3 | C6 | C11 | 0.0° | 0.0° |
| C6 | C5 | S2 | C10 | 179.9° | 179.9° |
| C6 | C5 | C10 | C14 | 0.3° | 0.1° |
| C6 | C5 | C10 | H10 | 179.8° | 180.0° |
| C5 | C6 | C11 | C15 | 0.1° | 0.1° |
| C5 | C6 | C11 | H11 | 179.9° | 179.9° |
| C11 | C6 | C5 | S2 | 180.0° | 180.0° |
| C11 | C6 | C5 | C10 | 0.1° | 0.1° |
| C6 | C11 | C15 | C14 | 0.1° | 0.0° |
| C6 | C11 | C15 | H11 | 180.0° | 179.9° |
| C6 | C11 | C15 | H15 | 179.8° | 179.9° |
| S2 | C5 | C10 | C14 | 179.9° | 180.0° |
| S2 | C5 | C10 | H10 | 0.1° | 0.1° |
| C5 | C10 | C14 | H10 | 180.0° | 179.9° |
| C5 | C10 | C14 | CL | 179.5° | 180.0° |
| C5 | C10 | C14 | C15 | 0.2° | 0.1° |
| C10 | C14 | CL | C15 | 179.7° | 179.9° |
| C10 | C14 | C15 | C11 | 0.0° | 0.0° |
| C10 | C14 | C15 | H15 | 180.0° | 179.9° |
| H10 | C10 | C14 | CL | 0.5° | 0.1° |
| H10 | C10 | C14 | C15 | 179.8° | 180.0° |
| CL | C14 | C15 | C11 | 179.7° | 180.0° |
| CL | C14 | C15 | H15 | 0.3° | 0.0° |
| C14 | C15 | C11 | H15 | 180.0° | 180.0° |
| C14 | C15 | C11 | H11 | 179.9° | 179.9° |
| H15 | C15 | C11 | H11 | 0.1° | 0.1° |
