S7R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | C02 | doub | 1.31Å | 1.26Å | |
| S08 | C07 | sing | 1.71Å | 1.64Å | Aromatic |
| S08 | C04 | sing | 1.76Å | 1.63Å | Aromatic |
| C07 | C06 | doub | 1.35Å | 1.42Å | Aromatic |
| C02 | C04 | sing | 1.47Å | 1.52Å | |
| C02 | N01 | sing | 1.38Å | 1.45Å | |
| C04 | C05 | doub | 1.35Å | 1.42Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.51Å | Aromatic |
| C06 | C09 | sing | 1.48Å | 1.52Å | |
| C10 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.40Å | 1.47Å | |
| N14 | C15 | sing | 1.35Å | 1.46Å | |
| O16 | C15 | doub | 1.21Å | 1.19Å | |
| C15 | C17 | sing | 1.51Å | 1.55Å | |
| C22 | C17 | sing | 1.53Å | 1.50Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.48Å | |
| C17 | N23 | sing | 1.47Å | 1.51Å | |
| C21 | N20 | sing | 1.47Å | 1.48Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| N23 | C24 | sing | 1.40Å | 1.47Å | |
| N20 | C19 | sing | 1.47Å | 1.49Å | |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C30 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | CL28 | sing | 1.74Å | 1.78Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 1.01Å | 1.00Å | |
| N23 | H231 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | C02 | C04 | 122.1° | 120.0° |
| N03 | C02 | N01 | 121.2° | 120.0° |
| C02 | N03 | H031 | 112.0° | 120.0° |
| C07 | S08 | C04 | 100.6° | 91.7° |
| S08 | C07 | C06 | 108.4° | 110.7° |
| S08 | C07 | H071 | 125.8° | 124.6° |
| S08 | C04 | C02 | 127.3° | 125.2° |
| S08 | C04 | C05 | 110.1° | 109.5° |
| C07 | C06 | C05 | 111.7° | 114.6° |
| C07 | C06 | C09 | 125.7° | 122.7° |
| C06 | C07 | H071 | 125.8° | 124.7° |
| C04 | C02 | N01 | 116.6° | 120.0° |
| C02 | C04 | C05 | 122.5° | 125.3° |
| C02 | N01 | H012 | 120.0° | 120.0° |
| C02 | N01 | H011 | 120.0° | 120.0° |
| C04 | C05 | C06 | 109.2° | 113.5° |
| C04 | C05 | H051 | 125.4° | 123.2° |
| C05 | C06 | C09 | 122.6° | 122.7° |
| C06 | C05 | H051 | 125.4° | 123.3° |
| C06 | C09 | C10 | 119.1° | 120.1° |
| C06 | C09 | C31 | 118.8° | 120.1° |
| C09 | C10 | C11 | 119.1° | 120.0° |
| C10 | C09 | C31 | 122.1° | 119.8° |
| C09 | C10 | H101 | 120.4° | 120.0° |
| C10 | C11 | C12 | 119.4° | 120.2° |
| C11 | C10 | H101 | 120.4° | 120.0° |
| C10 | C11 | H111 | 120.3° | 119.8° |
| C09 | C31 | C13 | 118.0° | 119.8° |
| C09 | C31 | H311 | 121.0° | 120.2° |
| C11 | C12 | C13 | 121.0° | 120.1° |
| C12 | C11 | H111 | 120.3° | 119.9° |
| C11 | C12 | H121 | 119.5° | 119.9° |
| C31 | C13 | C12 | 120.3° | 120.0° |
| C31 | C13 | N14 | 121.9° | 120.0° |
| C13 | C31 | H311 | 121.0° | 120.1° |
| C12 | C13 | N14 | 117.8° | 120.0° |
| C13 | C12 | H121 | 119.5° | 119.9° |
| C13 | N14 | C15 | 124.3° | 120.0° |
| C13 | N14 | H141 | 117.9° | 120.0° |
| N14 | C15 | O16 | 123.5° | 120.0° |
| N14 | C15 | C17 | 114.4° | 120.0° |
| C15 | N14 | H141 | 117.8° | 120.0° |
| O16 | C15 | C17 | 122.0° | 119.9° |
| C15 | C17 | C22 | 108.5° | 109.5° |
| C15 | C17 | C18 | 111.2° | 109.5° |
| C15 | C17 | N23 | 107.3° | 109.5° |
| C17 | C22 | C21 | 113.4° | 109.3° |
| C22 | C17 | C18 | 114.1° | 109.2° |
| C22 | C17 | N23 | 105.1° | 109.6° |
| C17 | C22 | H222 | 108.5° | 109.5° |
| C17 | C22 | H221 | 108.5° | 109.5° |
| C22 | C21 | N20 | 111.8° | 109.6° |
| C22 | C21 | H212 | 108.9° | 109.4° |
| C22 | C21 | H211 | 108.9° | 109.4° |
| C21 | C22 | H222 | 108.5° | 109.5° |
| C21 | C22 | H221 | 108.5° | 109.5° |
| C18 | C17 | N23 | 110.3° | 109.5° |
| C17 | C18 | C19 | 113.1° | 109.3° |
| C17 | C18 | H181 | 108.5° | 109.5° |
| C17 | C18 | H182 | 108.5° | 109.5° |
| C17 | N23 | C24 | 124.5° | 120.0° |
| C17 | N23 | H231 | 105.6° | 120.0° |
| C21 | N20 | C19 | 114.1° | 111.3° |
| N20 | C21 | H212 | 108.9° | 109.5° |
| N20 | C21 | H211 | 108.9° | 109.5° |
| C21 | N20 | H201 | 108.3° | 111.0° |
| C18 | C19 | N20 | 113.6° | 109.5° |
| C19 | C18 | H181 | 108.5° | 109.5° |
| C19 | C18 | H182 | 108.6° | 109.5° |
| C18 | C19 | H191 | 108.4° | 109.5° |
| C18 | C19 | H192 | 108.4° | 109.4° |
| N23 | C24 | C25 | 123.8° | 120.0° |
| N23 | C24 | C30 | 116.0° | 120.1° |
| C24 | N23 | H231 | 105.6° | 120.0° |
| N20 | C19 | H191 | 108.4° | 109.5° |
| N20 | C19 | H192 | 108.4° | 109.4° |
| C19 | N20 | H201 | 108.3° | 111.0° |
| C25 | C24 | C30 | 120.1° | 119.9° |
| C24 | C25 | C26 | 120.1° | 119.9° |
| C24 | C25 | H251 | 119.9° | 120.0° |
| C24 | C30 | C29 | 120.1° | 119.9° |
| C24 | C30 | H301 | 119.9° | 120.0° |
| C25 | C26 | C27 | 118.6° | 120.1° |
| C26 | C25 | H251 | 120.0° | 120.1° |
| C25 | C26 | H261 | 120.7° | 119.9° |
| C30 | C29 | C27 | 119.7° | 120.1° |
| C30 | C29 | H291 | 120.1° | 119.9° |
| C29 | C30 | H301 | 119.9° | 120.1° |
| C26 | C27 | C29 | 121.4° | 120.1° |
| C26 | C27 | CL28 | 120.1° | 120.0° |
| C27 | C26 | H261 | 120.7° | 119.9° |
| C29 | C27 | CL28 | 118.5° | 119.9° |
| C27 | C29 | H291 | 120.2° | 120.0° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.6° |
| H012 | N01 | H011 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C02 | C04 | S08 | 8.2° | 179.7° |
| N03 | C02 | C04 | N01 | 177.5° | 179.9° |
| N03 | C02 | C04 | C05 | 170.9° | 0.0° |
| N03 | C02 | N01 | H012 | 177.5° | 180.0° |
| N03 | C02 | N01 | H011 | 2.5° | 0.1° |
| S08 | C07 | C06 | H071 | 180.0° | 179.6° |
| C07 | S08 | C04 | C02 | 178.9° | 179.9° |
| C07 | S08 | C04 | C05 | 0.3° | 0.4° |
| S08 | C07 | C06 | C05 | 1.4° | 0.3° |
| S08 | C07 | C06 | C09 | 179.3° | 179.7° |
| C04 | S08 | C07 | C06 | 1.1° | 0.4° |
| S08 | C04 | C02 | C05 | 179.1° | 179.7° |
| S08 | C04 | C02 | N01 | 174.3° | 0.4° |
| S08 | C04 | C05 | C06 | 0.5° | 0.3° |
| S08 | C04 | C05 | H051 | 179.5° | 179.7° |
| C04 | S08 | C07 | H071 | 179.0° | 180.0° |
| C07 | C06 | C05 | C04 | 1.3° | 0.0° |
| C07 | C06 | C05 | C09 | 179.3° | 180.0° |
| C07 | C06 | C09 | C10 | 12.2° | 179.9° |
| C07 | C06 | C09 | C31 | 170.4° | 0.1° |
| C07 | C06 | C05 | H051 | 178.7° | 180.0° |
| C02 | C04 | C05 | C06 | 179.7° | 180.0° |
| C02 | C04 | C05 | H051 | 0.3° | 0.0° |
| C04 | C02 | N01 | H012 | 0.0° | 0.1° |
| C04 | C02 | N03 | H031 | 177.4° | 180.0° |
| C04 | C02 | N01 | H011 | 180.0° | 180.0° |
| N01 | C02 | C04 | C05 | 6.6° | 179.9° |
| C02 | N01 | H012 | H011 | 180.0° | 179.9° |
| N01 | C02 | N03 | H031 | 0.0° | 0.1° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C09 | 179.4° | 180.0° |
| C05 | C06 | C09 | C10 | 168.6° | 0.0° |
| C05 | C06 | C09 | C31 | 8.8° | 180.0° |
| C05 | C06 | C07 | H071 | 178.6° | 180.0° |
| C06 | C09 | C10 | C31 | 177.3° | 180.0° |
| C06 | C09 | C10 | C11 | 179.2° | 180.0° |
| C06 | C09 | C31 | C13 | 179.3° | 180.0° |
| C06 | C09 | C10 | H101 | 0.9° | 0.3° |
| C06 | C09 | C31 | H311 | 0.7° | 0.0° |
| C09 | C06 | C05 | H051 | 0.6° | 0.0° |
| C09 | C06 | C07 | H071 | 0.7° | 0.1° |
| C09 | C10 | C11 | H101 | 180.0° | 179.6° |
| C09 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | C09 | C31 | C13 | 2.0° | 0.1° |
| C09 | C10 | C11 | H111 | 179.4° | 180.0° |
| C10 | C09 | C31 | H311 | 178.0° | 180.0° |
| C11 | C10 | C09 | C31 | 1.9° | 0.1° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | H121 | 179.7° | 179.9° |
| C09 | C31 | C13 | H311 | 180.0° | 180.0° |
| C09 | C31 | C13 | C12 | 1.0° | 0.0° |
| C09 | C31 | C13 | N14 | 178.6° | 180.0° |
| C31 | C09 | C10 | H101 | 178.1° | 179.7° |
| C11 | C12 | C13 | C31 | 0.2° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | N14 | 179.8° | 180.0° |
| C12 | C11 | C10 | H101 | 179.4° | 179.6° |
| C31 | C13 | C12 | N14 | 179.6° | 180.0° |
| C31 | C13 | N14 | C15 | 27.7° | 143.8° |
| C31 | C13 | C12 | H121 | 179.9° | 179.9° |
| C31 | C13 | N14 | H141 | 152.4° | 36.1° |
| C12 | C13 | N14 | C15 | 152.7° | 36.1° |
| C13 | C12 | C11 | H111 | 179.6° | 180.0° |
| C12 | C13 | C31 | H311 | 179.0° | 180.0° |
| C12 | C13 | N14 | H141 | 27.2° | 143.9° |
| C13 | N14 | C15 | H141 | 180.0° | 180.0° |
| C13 | N14 | C15 | O16 | 0.4° | 3.8° |
| C13 | N14 | C15 | C17 | 179.8° | 176.2° |
| N14 | C13 | C12 | H121 | 0.3° | 0.0° |
| N14 | C13 | C31 | H311 | 1.4° | 0.1° |
| N14 | C15 | O16 | C17 | 179.3° | 180.0° |
| N14 | C15 | C17 | C22 | 68.0° | 81.1° |
| N14 | C15 | C17 | C18 | 165.8° | 159.2° |
| N14 | C15 | C17 | N23 | 45.0° | 39.1° |
| O16 | C15 | C17 | C22 | 112.7° | 98.9° |
| O16 | C15 | C17 | C18 | 13.6° | 20.8° |
| O16 | C15 | C17 | N23 | 134.3° | 140.9° |
| O16 | C15 | N14 | H141 | 179.6° | 176.2° |
| C15 | C17 | C22 | C18 | 124.6° | 119.9° |
| C15 | C17 | C22 | N23 | 114.5° | 120.1° |
| C15 | C17 | C22 | C21 | 174.1° | 177.5° |
| C15 | C17 | C18 | N23 | 118.9° | 120.1° |
| C15 | C17 | C18 | C19 | 170.1° | 177.5° |
| C15 | C17 | N23 | C24 | 55.8° | 54.2° |
| C15 | C17 | C18 | H181 | 49.6° | 57.6° |
| C15 | C17 | C18 | H182 | 69.3° | 62.5° |
| C15 | C17 | C22 | H222 | 65.3° | 62.5° |
| C15 | C17 | C22 | H221 | 53.5° | 57.7° |
| C17 | C15 | N14 | H141 | 0.2° | 3.7° |
| C15 | C17 | N23 | H231 | 66.3° | 125.8° |
| C17 | C22 | C21 | H222 | 120.6° | 120.0° |
| C17 | C22 | C21 | H221 | 120.6° | 119.9° |
| C22 | C17 | C18 | N23 | 118.0° | 119.9° |
| C17 | C22 | C21 | N20 | 50.5° | 59.1° |
| C22 | C17 | C18 | C19 | 47.1° | 57.6° |
| C22 | C17 | N23 | C24 | 171.1° | 174.3° |
| C22 | C17 | C18 | H181 | 73.5° | 62.3° |
| C22 | C17 | C18 | H182 | 167.6° | 177.6° |
| C17 | C22 | C21 | H212 | 69.9° | 60.9° |
| C17 | C22 | C21 | H211 | 170.8° | 179.2° |
| C17 | C22 | H222 | H221 | 118.2° | 120.1° |
| C22 | C17 | N23 | H231 | 49.1° | 5.7° |
| C21 | C22 | C17 | C18 | 49.5° | 57.6° |
| C21 | C22 | C17 | N23 | 71.4° | 62.3° |
| C22 | C21 | N20 | H212 | 120.3° | 120.0° |
| C22 | C21 | N20 | H211 | 120.4° | 120.0° |
| C22 | C21 | N20 | C19 | 50.6° | 61.7° |
| C22 | C21 | H212 | H211 | 118.9° | 119.9° |
| C21 | C22 | H222 | H221 | 118.2° | 120.1° |
| C22 | C21 | N20 | H201 | 171.3° | 174.2° |
| C17 | C18 | C19 | H181 | 120.5° | 119.9° |
| C17 | C18 | C19 | H182 | 120.5° | 120.0° |
| C18 | C17 | N23 | C24 | 65.5° | 66.0° |
| C17 | C18 | C19 | N20 | 46.6° | 59.1° |
| C17 | C18 | H181 | H182 | 118.3° | 120.1° |
| C17 | C18 | C19 | H191 | 167.2° | 179.2° |
| C17 | C18 | C19 | H192 | 74.0° | 60.8° |
| C18 | C17 | C22 | H222 | 170.1° | 177.6° |
| C18 | C17 | C22 | H221 | 71.1° | 62.3° |
| C18 | C17 | N23 | H231 | 172.4° | 114.0° |
| N23 | C17 | C18 | C19 | 70.9° | 62.3° |
| C17 | N23 | C24 | H231 | 122.1° | 180.0° |
| C17 | N23 | C24 | C25 | 5.1° | 176.2° |
| C17 | N23 | C24 | C30 | 175.2° | 3.5° |
| N23 | C17 | C18 | H181 | 168.6° | 177.8° |
| N23 | C17 | C18 | H182 | 49.6° | 57.7° |
| N23 | C17 | C22 | H222 | 49.2° | 57.7° |
| N23 | C17 | C22 | H221 | 168.0° | 177.8° |
| C21 | N20 | C19 | C18 | 49.1° | 61.7° |
| C21 | N20 | C19 | H201 | 120.7° | 124.1° |
| C21 | N20 | C19 | H191 | 169.8° | 178.2° |
| C21 | N20 | C19 | H192 | 71.5° | 58.2° |
| N20 | C21 | H212 | H211 | 118.9° | 120.0° |
| N20 | C21 | C22 | H222 | 171.0° | 179.1° |
| N20 | C21 | C22 | H221 | 70.1° | 60.8° |
| C18 | C19 | N20 | H191 | 120.6° | 120.1° |
| C18 | C19 | N20 | H192 | 120.6° | 119.9° |
| C19 | C18 | H181 | H182 | 118.4° | 120.1° |
| C18 | C19 | H191 | H192 | 118.1° | 119.9° |
| C18 | C19 | N20 | H201 | 169.8° | 174.2° |
| N23 | C24 | C25 | C30 | 179.7° | 179.7° |
| N23 | C24 | C25 | C26 | 179.5° | 179.7° |
| N23 | C24 | C30 | C29 | 179.2° | 179.7° |
| N23 | C24 | C25 | H251 | 0.5° | 0.3° |
| N23 | C24 | C30 | H301 | 0.7° | 0.2° |
| N20 | C19 | C18 | H181 | 73.9° | 60.8° |
| N20 | C19 | C18 | H182 | 167.2° | 179.1° |
| N20 | C19 | H191 | H192 | 118.1° | 120.0° |
| C19 | N20 | C21 | H212 | 69.7° | 58.3° |
| C19 | N20 | C21 | H211 | 171.0° | 178.3° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C25 | C24 | C30 | C29 | 0.5° | 0.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.0° |
| C24 | C25 | C26 | H261 | 179.7° | 179.9° |
| C25 | C24 | C30 | H301 | 179.6° | 180.0° |
| C25 | C24 | N23 | H231 | 127.2° | 3.8° |
| C30 | C24 | C25 | C26 | 0.2° | 0.0° |
| C24 | C30 | C29 | H301 | 180.0° | 180.0° |
| C24 | C30 | C29 | C27 | 0.9° | 0.0° |
| C30 | C24 | C25 | H251 | 179.8° | 180.0° |
| C24 | C30 | C29 | H291 | 179.1° | 179.9° |
| C30 | C24 | N23 | H231 | 53.1° | 176.5° |
| C25 | C26 | C27 | H261 | 180.0° | 179.9° |
| C25 | C26 | C27 | C29 | 0.7° | 0.0° |
| C25 | C26 | C27 | CL28 | 179.0° | 180.0° |
| C30 | C29 | C27 | C26 | 1.0° | 0.0° |
| C30 | C29 | C27 | H291 | 180.0° | 179.9° |
| C30 | C29 | C27 | CL28 | 178.7° | 180.0° |
| C26 | C27 | C29 | CL28 | 179.7° | 180.0° |
| C27 | C26 | C25 | H251 | 179.7° | 180.0° |
| C26 | C27 | C29 | H291 | 179.0° | 180.0° |
| C29 | C27 | C26 | H261 | 179.3° | 180.0° |
| C27 | C29 | C30 | H301 | 179.1° | 180.0° |
| CL28 | C27 | C26 | H261 | 1.0° | 0.1° |
| CL28 | C27 | C29 | H291 | 1.3° | 0.1° |
| H101 | C10 | C11 | H111 | 0.6° | 0.4° |
| H111 | C11 | C12 | H121 | 0.3° | 0.1° |
| H181 | C18 | C19 | H191 | 46.7° | 59.3° |
| H181 | C18 | C19 | H192 | 165.5° | 179.3° |
| H182 | C18 | C19 | H191 | 72.2° | 60.8° |
| H182 | C18 | C19 | H192 | 46.5° | 59.2° |
| H191 | C19 | N20 | H201 | 69.5° | 54.1° |
| H192 | C19 | N20 | H201 | 49.2° | 65.9° |
| H212 | C21 | C22 | H222 | 50.7° | 59.1° |
| H212 | C21 | C22 | H221 | 169.6° | 179.2° |
| H212 | C21 | N20 | H201 | 51.0° | 65.9° |
| H211 | C21 | C22 | H222 | 68.6° | 60.8° |
| H211 | C21 | C22 | H221 | 50.3° | 59.3° |
| H211 | C21 | N20 | H201 | 68.3° | 54.1° |
| H251 | C25 | C26 | H261 | 0.3° | 0.1° |
| H291 | C29 | C30 | H301 | 0.9° | 0.1° |
