IW0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.78Å | |
| C02 | N24 | doub | 1.32Å | 1.46Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.43Å | Aromatic |
| N03 | C04 | doub | 1.33Å | 1.42Å | Aromatic |
| C04 | N05 | sing | 1.38Å | 1.43Å | |
| C04 | C07 | sing | 1.41Å | 1.54Å | Aromatic |
| N05 | C06 | sing | 1.47Å | 1.46Å | |
| C07 | N23 | sing | 1.36Å | 1.34Å | Aromatic |
| C07 | C08 | doub | 1.41Å | 1.35Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.34Å | Aromatic |
| C08 | N24 | sing | 1.33Å | 1.50Å | Aromatic |
| N09 | C10 | sing | 1.46Å | 1.45Å | |
| N09 | C22 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C16 | doub | 1.39Å | 1.52Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.52Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.52Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.53Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.53Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.52Å | Aromatic |
| C16 | N17 | sing | 1.40Å | 1.44Å | |
| N17 | S18 | sing | 1.66Å | 1.70Å | |
| S18 | C19 | sing | 1.81Å | 1.82Å | |
| S18 | O20 | doub | 1.42Å | 1.47Å | |
| S18 | O21 | doub | 1.42Å | 1.47Å | |
| C22 | N23 | doub | 1.30Å | 1.35Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | N24 | 119.0° | 118.8° |
| CL01 | C02 | N03 | 121.0° | 118.8° |
| N24 | C02 | N03 | 120.0° | 122.4° |
| C02 | N24 | C08 | 119.6° | 120.6° |
| C02 | N03 | C04 | 120.2° | 121.2° |
| N03 | C04 | N05 | 119.2° | 120.8° |
| N03 | C04 | C07 | 120.1° | 118.5° |
| N05 | C04 | C07 | 120.6° | 120.8° |
| C04 | N05 | C06 | 119.2° | 120.0° |
| C04 | N05 | H051 | 107.0° | 120.0° |
| C04 | C07 | N23 | 132.4° | 134.7° |
| C04 | C07 | C08 | 119.4° | 118.2° |
| N05 | C06 | H062 | 109.5° | 109.5° |
| N05 | C06 | H063 | 109.5° | 109.5° |
| N05 | C06 | H061 | 109.5° | 109.5° |
| C06 | N05 | H051 | 107.0° | 120.0° |
| N23 | C07 | C08 | 108.3° | 107.1° |
| C07 | N23 | C22 | 107.5° | 109.5° |
| C07 | C08 | N09 | 108.1° | 106.0° |
| C07 | C08 | N24 | 120.8° | 119.1° |
| N09 | C08 | N24 | 131.1° | 134.9° |
| C08 | N09 | C10 | 124.9° | 126.3° |
| C08 | N09 | C22 | 108.1° | 107.5° |
| C10 | N09 | C22 | 127.1° | 126.2° |
| N09 | C10 | C11 | 109.2° | 109.5° |
| N09 | C10 | H101 | 109.5° | 109.4° |
| N09 | C10 | H102 | 109.5° | 109.5° |
| N09 | C22 | N23 | 108.1° | 109.9° |
| N09 | C22 | H221 | 126.0° | 125.0° |
| C10 | C11 | C16 | 118.9° | 120.0° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C11 | C10 | H101 | 109.5° | 109.4° |
| C11 | C10 | H102 | 109.5° | 109.5° |
| C16 | C11 | C12 | 120.2° | 119.9° |
| C11 | C16 | C15 | 120.4° | 119.8° |
| C11 | C16 | N17 | 118.9° | 120.1° |
| C11 | C12 | C13 | 119.7° | 120.1° |
| C11 | C12 | H121 | 120.2° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.1° |
| C12 | C13 | H131 | 120.0° | 120.0° |
| C13 | C12 | H121 | 120.1° | 119.9° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| C14 | C13 | H131 | 120.0° | 119.9° |
| C13 | C14 | H141 | 119.9° | 119.9° |
| C14 | C15 | C16 | 119.4° | 120.0° |
| C14 | C15 | H151 | 120.3° | 120.0° |
| C15 | C14 | H141 | 119.8° | 120.0° |
| C15 | C16 | N17 | 120.7° | 120.1° |
| C16 | C15 | H151 | 120.3° | 120.1° |
| C16 | N17 | S18 | 118.1° | 120.0° |
| C16 | N17 | H171 | 107.3° | 120.0° |
| N17 | S18 | C19 | 110.1° | 104.5° |
| N17 | S18 | O20 | 110.7° | 104.3° |
| N17 | S18 | O21 | 111.7° | 104.3° |
| S18 | N17 | H171 | 107.3° | 120.0° |
| C19 | S18 | O20 | 111.0° | 110.6° |
| C19 | S18 | O21 | 110.9° | 110.5° |
| S18 | C19 | H193 | 109.5° | 109.5° |
| S18 | C19 | H191 | 109.5° | 109.5° |
| S18 | C19 | H192 | 109.5° | 109.4° |
| O20 | S18 | O21 | 102.2° | 121.0° |
| N23 | C22 | H221 | 126.0° | 125.0° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H062 | C06 | H063 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H063 | C06 | H061 | 109.4° | 109.5° |
| H193 | C19 | H191 | 109.4° | 109.5° |
| H193 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N24 | N03 | 179.8° | 179.9° |
| CL01 | C02 | N03 | C04 | 180.0° | 179.9° |
| CL01 | C02 | N24 | C08 | 179.9° | 180.0° |
| N24 | C02 | N03 | C04 | 0.2° | 0.0° |
| C02 | N24 | C08 | C07 | 0.2° | 0.1° |
| C02 | N24 | C08 | N09 | 179.7° | 179.9° |
| C02 | N03 | C04 | N05 | 179.8° | 179.5° |
| C02 | N03 | C04 | C07 | 0.0° | 0.1° |
| N03 | C02 | N24 | C08 | 0.3° | 0.1° |
| N03 | C04 | N05 | C07 | 179.8° | 179.4° |
| N03 | C04 | N05 | C06 | 7.6° | 0.6° |
| N03 | C04 | C07 | N23 | 179.9° | 179.5° |
| N03 | C04 | C07 | C08 | 0.0° | 0.1° |
| N03 | C04 | N05 | H051 | 113.8° | 179.5° |
| C04 | N05 | C06 | H051 | 121.4° | 180.0° |
| N05 | C04 | C07 | N23 | 0.3° | 0.1° |
| N05 | C04 | C07 | C08 | 179.7° | 179.5° |
| C04 | N05 | C06 | H062 | 180.0° | 180.0° |
| C04 | N05 | C06 | H063 | 60.0° | 60.0° |
| C04 | N05 | C06 | H061 | 60.0° | 60.0° |
| C07 | C04 | N05 | C06 | 172.2° | 180.0° |
| C04 | C07 | N23 | C08 | 179.9° | 179.6° |
| C04 | C07 | C08 | N09 | 179.9° | 179.9° |
| C04 | C07 | C08 | N24 | 0.1° | 0.0° |
| C04 | C07 | N23 | C22 | 180.0° | 179.9° |
| C07 | C04 | N05 | H051 | 66.4° | 0.1° |
| N05 | C06 | H062 | H063 | 120.0° | 120.0° |
| N05 | C06 | H062 | H061 | 120.0° | 120.0° |
| N05 | C06 | H063 | H061 | 120.0° | 120.0° |
| N23 | C07 | C08 | N09 | 0.1° | 0.4° |
| N23 | C07 | C08 | N24 | 180.0° | 179.7° |
| C07 | N23 | C22 | N09 | 0.1° | 0.3° |
| C07 | N23 | C22 | H221 | 179.9° | 180.0° |
| C07 | C08 | N09 | N24 | 179.9° | 179.9° |
| C07 | C08 | N09 | C10 | 179.8° | 179.7° |
| C07 | C08 | N09 | C22 | 0.2° | 0.2° |
| C08 | C07 | N23 | C22 | 0.0° | 0.5° |
| C08 | N09 | C10 | C22 | 179.5° | 180.0° |
| C08 | N09 | C10 | C11 | 92.9° | 85.0° |
| C08 | N09 | C22 | N23 | 0.2° | 0.0° |
| C08 | N09 | C10 | H101 | 27.0° | 35.0° |
| C08 | N09 | C10 | H102 | 147.1° | 155.0° |
| C08 | N09 | C22 | H221 | 179.8° | 179.7° |
| N24 | C08 | N09 | C10 | 0.3° | 0.2° |
| N24 | C08 | N09 | C22 | 179.9° | 179.9° |
| N09 | C10 | C11 | H101 | 120.0° | 120.0° |
| N09 | C10 | C11 | H102 | 119.9° | 120.0° |
| N09 | C10 | C11 | C16 | 114.1° | 85.0° |
| N09 | C10 | C11 | C12 | 66.1° | 94.1° |
| C10 | N09 | C22 | N23 | 179.8° | 180.0° |
| N09 | C10 | H101 | H102 | 120.1° | 120.0° |
| C10 | N09 | C22 | H221 | 0.3° | 0.3° |
| C22 | N09 | C10 | C11 | 87.6° | 95.0° |
| N09 | C22 | N23 | H221 | 180.0° | 179.7° |
| C22 | N09 | C10 | H101 | 152.5° | 145.1° |
| C22 | N09 | C10 | H102 | 32.4° | 25.1° |
| C10 | C11 | C16 | C12 | 179.8° | 179.1° |
| C10 | C11 | C12 | C13 | 179.9° | 179.7° |
| C10 | C11 | C16 | C15 | 179.8° | 180.0° |
| C10 | C11 | C16 | N17 | 0.0° | 0.1° |
| C11 | C10 | H101 | H102 | 120.1° | 120.0° |
| C10 | C11 | C12 | H121 | 0.1° | 0.3° |
| C16 | C11 | C12 | C13 | 0.1° | 0.5° |
| C11 | C16 | C15 | C14 | 0.0° | 0.6° |
| C11 | C16 | C15 | N17 | 179.8° | 179.9° |
| C11 | C16 | N17 | S18 | 89.6° | 144.6° |
| C16 | C11 | C10 | H101 | 126.0° | 155.0° |
| C16 | C11 | C10 | H102 | 5.9° | 35.0° |
| C11 | C16 | C15 | H151 | 180.0° | 180.0° |
| C16 | C11 | C12 | H121 | 179.9° | 179.4° |
| C11 | C16 | N17 | H171 | 31.6° | 35.4° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.8° |
| C12 | C11 | C16 | N17 | 179.8° | 179.2° |
| C12 | C11 | C10 | H101 | 53.9° | 25.8° |
| C12 | C11 | C10 | H102 | 174.0° | 145.8° |
| C11 | C12 | C13 | H131 | 179.7° | 179.7° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C12 | C13 | C14 | H141 | 179.7° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H151 | 179.9° | 179.5° |
| C14 | C13 | C12 | H121 | 179.7° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.4° |
| C14 | C15 | C16 | N17 | 179.8° | 179.5° |
| C15 | C14 | C13 | H131 | 179.7° | 180.0° |
| C15 | C16 | N17 | S18 | 90.1° | 35.5° |
| C16 | C15 | C14 | H141 | 179.8° | 180.0° |
| C15 | C16 | N17 | H171 | 148.6° | 144.5° |
| C16 | N17 | S18 | H171 | 121.3° | 180.0° |
| C16 | N17 | S18 | C19 | 56.1° | 60.0° |
| C16 | N17 | S18 | O20 | 179.2° | 56.1° |
| C16 | N17 | S18 | O21 | 67.6° | 176.1° |
| N17 | C16 | C15 | H151 | 0.2° | 0.0° |
| N17 | S18 | C19 | O20 | 123.0° | 111.7° |
| N17 | S18 | C19 | O21 | 124.2° | 111.6° |
| N17 | S18 | O20 | O21 | 119.1° | 116.7° |
| N17 | S18 | C19 | H193 | 180.0° | 60.0° |
| N17 | S18 | C19 | H191 | 60.0° | 180.0° |
| N17 | S18 | C19 | H192 | 60.0° | 60.1° |
| C19 | S18 | O20 | O21 | 118.3° | 131.5° |
| S18 | C19 | H193 | H191 | 120.0° | 120.0° |
| S18 | C19 | H193 | H192 | 120.0° | 120.0° |
| S18 | C19 | H191 | H192 | 120.0° | 119.9° |
| C19 | S18 | N17 | H171 | 177.3° | 120.0° |
| O20 | S18 | C19 | H193 | 57.0° | 171.6° |
| O20 | S18 | C19 | H191 | 62.9° | 68.3° |
| O20 | S18 | C19 | H192 | 177.1° | 51.6° |
| O20 | S18 | N17 | H171 | 59.6° | 123.9° |
| O21 | S18 | C19 | H193 | 55.8° | 51.6° |
| O21 | S18 | C19 | H191 | 175.8° | 68.4° |
| O21 | S18 | C19 | H192 | 64.2° | 171.7° |
| O21 | S18 | N17 | H171 | 53.7° | 3.9° |
| H131 | C13 | C12 | H121 | 0.3° | 0.3° |
| H131 | C13 | C14 | H141 | 0.3° | 0.0° |
| H151 | C15 | C14 | H141 | 0.2° | 0.6° |
| H062 | C06 | H063 | H061 | 120.0° | 120.0° |
| H062 | C06 | N05 | H051 | 58.6° | 0.0° |
| H063 | C06 | N05 | H051 | 178.7° | 120.0° |
| H061 | C06 | N05 | H051 | 61.4° | 120.0° |
| H193 | C19 | H191 | H192 | 120.0° | 120.0° |
