A1C0C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S02 | C01 | sing | 1.81Å | 1.86Å | |
| C03 | S02 | sing | 1.76Å | 1.88Å | |
| N04 | C03 | doub | 1.33Å | 1.35Å | Aromatic |
| C05 | N04 | sing | 1.33Å | 1.36Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| CL12 | C09 | sing | 1.74Å | 1.80Å | |
| C06 | C05 | sing | 1.48Å | 1.52Å | |
| C13 | C05 | doub | 1.41Å | 1.44Å | Aromatic |
| N15 | C14 | trip | 1.14Å | 1.15Å | |
| C14 | C13 | sing | 1.43Å | 1.47Å | |
| C16 | C13 | sing | 1.41Å | 1.44Å | Aromatic |
| N17 | C16 | doub | 1.33Å | 1.36Å | Aromatic |
| N18 | C16 | sing | 1.38Å | 1.49Å | |
| C19 | N18 | sing | 1.47Å | 1.48Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| N21 | C20 | sing | 1.47Å | 1.48Å | |
| C23 | C22 | sing | 1.53Å | 1.51Å | |
| C22 | N21 | sing | 1.47Å | 1.47Å | |
| C24 | N21 | sing | 1.47Å | 1.48Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| O26 | C25 | sing | 1.43Å | 1.44Å | |
| C03 | N17 | sing | 1.33Å | 1.36Å | Aromatic |
| C06 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| N18 | C23 | sing | 1.47Å | 1.48Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| O26 | H261 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | S02 | C03 | 104.7° | 100.0° |
| S02 | C01 | H013 | 109.5° | 109.5° |
| S02 | C01 | H011 | 109.5° | 109.4° |
| S02 | C01 | H012 | 109.5° | 109.5° |
| S02 | C03 | N04 | 118.2° | 118.9° |
| S02 | C03 | N17 | 114.9° | 118.9° |
| C03 | N04 | C05 | 116.1° | 120.9° |
| N04 | C03 | N17 | 126.9° | 122.2° |
| N04 | C05 | C06 | 117.6° | 120.5° |
| N04 | C05 | C13 | 122.2° | 118.9° |
| C06 | C07 | C08 | 120.1° | 119.9° |
| C07 | C06 | C05 | 126.3° | 120.1° |
| C07 | C06 | C11 | 118.3° | 119.7° |
| C06 | C07 | H071 | 119.9° | 120.0° |
| C07 | C08 | C09 | 118.5° | 120.1° |
| C08 | C07 | H071 | 119.9° | 120.1° |
| C07 | C08 | H081 | 120.7° | 119.9° |
| C08 | C09 | C10 | 123.0° | 120.3° |
| C08 | C09 | CL12 | 121.7° | 119.9° |
| C09 | C08 | H081 | 120.8° | 119.9° |
| C11 | C10 | C09 | 118.0° | 120.1° |
| C10 | C11 | C06 | 122.1° | 119.9° |
| C11 | C10 | H101 | 121.0° | 119.9° |
| C10 | C11 | H111 | 119.0° | 120.1° |
| C10 | C09 | CL12 | 115.3° | 119.8° |
| C09 | C10 | H101 | 121.0° | 119.9° |
| C06 | C05 | C13 | 119.8° | 120.6° |
| C05 | C06 | C11 | 115.3° | 120.2° |
| C05 | C13 | C14 | 124.6° | 121.0° |
| C05 | C13 | C16 | 116.0° | 118.1° |
| N15 | C14 | C13 | 178.5° | 179.9° |
| C14 | C13 | C16 | 119.3° | 120.9° |
| C13 | C16 | N17 | 120.5° | 118.8° |
| C13 | C16 | N18 | 118.5° | 120.6° |
| N17 | C16 | N18 | 121.0° | 120.5° |
| C16 | N17 | C03 | 118.0° | 121.0° |
| C16 | N18 | C19 | 119.6° | 111.0° |
| C16 | N18 | C23 | 120.8° | 110.9° |
| N18 | C19 | C20 | 113.9° | 109.3° |
| C19 | N18 | C23 | 99.9° | 110.9° |
| N18 | C19 | H192 | 108.3° | 109.5° |
| N18 | C19 | H191 | 108.3° | 109.4° |
| C19 | C20 | N21 | 114.0° | 109.4° |
| C20 | C19 | H192 | 108.3° | 109.5° |
| C20 | C19 | H191 | 108.4° | 109.5° |
| C19 | C20 | H202 | 108.3° | 109.5° |
| C19 | C20 | H201 | 108.4° | 109.5° |
| C20 | N21 | C22 | 112.9° | 110.9° |
| C20 | N21 | C24 | 109.1° | 111.0° |
| N21 | C20 | H202 | 108.3° | 109.4° |
| N21 | C20 | H201 | 108.3° | 109.5° |
| C23 | C22 | N21 | 111.4° | 109.4° |
| C22 | C23 | N18 | 110.8° | 109.4° |
| C23 | C22 | H221 | 109.0° | 109.5° |
| C23 | C22 | H222 | 109.0° | 109.5° |
| C22 | C23 | H232 | 109.1° | 109.5° |
| C22 | C23 | H231 | 109.1° | 109.5° |
| C22 | N21 | C24 | 105.3° | 111.0° |
| N21 | C22 | H221 | 109.0° | 109.5° |
| N21 | C22 | H222 | 109.0° | 109.4° |
| N21 | C24 | C25 | 112.7° | 109.5° |
| N21 | C24 | H241 | 108.7° | 109.4° |
| N21 | C24 | H242 | 108.7° | 109.5° |
| C24 | C25 | O26 | 108.9° | 109.5° |
| C25 | C24 | H241 | 108.7° | 109.4° |
| C25 | C24 | H242 | 108.6° | 109.5° |
| C24 | C25 | H251 | 109.6° | 109.5° |
| C24 | C25 | H252 | 109.6° | 109.5° |
| O26 | C25 | H251 | 109.6° | 109.5° |
| O26 | C25 | H252 | 109.6° | 109.5° |
| C25 | O26 | H261 | 109.5° | 114.0° |
| C06 | C11 | H111 | 118.9° | 120.0° |
| N18 | C23 | H232 | 109.1° | 109.4° |
| N18 | C23 | H231 | 109.1° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | S02 | C03 | N04 | 144.7° | 0.3° |
| C01 | S02 | C03 | N17 | 34.5° | 180.0° |
| S02 | C01 | H013 | H011 | 120.0° | 120.0° |
| S02 | C01 | H013 | H012 | 120.0° | 120.0° |
| S02 | C01 | H011 | H012 | 120.0° | 120.0° |
| S02 | C03 | N04 | N17 | 179.2° | 179.7° |
| S02 | C03 | N04 | C05 | 178.9° | 180.0° |
| S02 | C03 | N17 | C16 | 179.2° | 180.0° |
| C03 | S02 | C01 | H013 | 180.0° | 60.0° |
| C03 | S02 | C01 | H011 | 60.0° | 180.0° |
| C03 | S02 | C01 | H012 | 60.0° | 60.0° |
| C03 | N04 | C05 | C06 | 177.0° | 180.0° |
| C03 | N04 | C05 | C13 | 4.4° | 0.0° |
| N04 | C03 | N17 | C16 | 0.0° | 0.3° |
| N04 | C05 | C06 | C07 | 146.4° | 145.3° |
| N04 | C05 | C06 | C13 | 172.8° | 180.0° |
| N04 | C05 | C13 | C14 | 177.2° | 179.9° |
| N04 | C05 | C13 | C16 | 4.8° | 0.3° |
| C05 | N04 | C03 | N17 | 1.9° | 0.3° |
| N04 | C05 | C06 | C11 | 37.5° | 35.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.2° | 0.1° |
| C07 | C06 | C11 | C10 | 0.6° | 0.5° |
| C07 | C06 | C05 | C11 | 176.1° | 179.7° |
| C07 | C06 | C05 | C13 | 40.8° | 34.7° |
| C06 | C07 | C08 | H081 | 179.8° | 180.0° |
| C07 | C06 | C11 | H111 | 179.4° | 179.7° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.3° | 0.1° |
| C07 | C08 | C09 | CL12 | 179.5° | 179.9° |
| C08 | C07 | C06 | C05 | 176.6° | 180.0° |
| C08 | C07 | C06 | C11 | 0.6° | 0.2° |
| C08 | C09 | C10 | C11 | 0.3° | 0.2° |
| C08 | C09 | C10 | CL12 | 179.3° | 180.0° |
| C09 | C08 | C07 | H071 | 179.8° | 180.0° |
| C08 | C09 | C10 | H101 | 179.8° | 180.0° |
| C11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C11 | C10 | C09 | CL12 | 179.5° | 179.8° |
| C10 | C11 | C06 | C05 | 177.0° | 179.7° |
| C10 | C11 | C06 | H111 | 180.0° | 179.7° |
| C09 | C10 | C11 | C06 | 0.2° | 0.5° |
| C10 | C09 | C08 | H081 | 179.7° | 180.0° |
| C09 | C10 | C11 | H111 | 179.9° | 179.7° |
| CL12 | C09 | C08 | H081 | 0.5° | 0.0° |
| CL12 | C09 | C10 | H101 | 0.5° | 0.0° |
| C06 | C05 | C13 | C14 | 4.8° | 0.0° |
| C06 | C05 | C13 | C16 | 177.3° | 179.8° |
| C05 | C06 | C07 | H071 | 3.4° | 0.0° |
| C05 | C06 | C11 | H111 | 3.0° | 0.0° |
| C05 | C13 | C14 | N15 | 148.7° | 74.0° |
| C05 | C13 | C14 | C16 | 177.9° | 179.8° |
| C05 | C13 | C16 | N17 | 2.7° | 0.2° |
| C05 | C13 | C16 | N18 | 177.8° | 180.0° |
| C13 | C05 | C06 | C11 | 135.3° | 145.0° |
| N15 | C14 | C13 | C16 | 29.2° | 105.8° |
| C14 | C13 | C16 | N17 | 179.2° | 180.0° |
| C14 | C13 | C16 | N18 | 0.3° | 0.1° |
| C13 | C16 | N17 | N18 | 179.5° | 179.8° |
| C13 | C16 | N18 | C19 | 171.1° | 180.0° |
| C13 | C16 | N17 | C03 | 0.5° | 0.1° |
| C13 | C16 | N18 | C23 | 64.3° | 56.2° |
| N17 | C16 | N18 | C19 | 8.4° | 0.2° |
| N17 | C16 | N18 | C23 | 116.1° | 123.6° |
| C16 | N18 | C19 | C23 | 134.1° | 123.8° |
| C16 | N18 | C19 | C20 | 173.8° | 176.8° |
| C16 | N18 | C23 | C22 | 149.7° | 176.8° |
| N18 | C16 | N17 | C03 | 180.0° | 179.8° |
| C16 | N18 | C19 | H192 | 53.2° | 63.2° |
| C16 | N18 | C19 | H191 | 65.5° | 56.9° |
| C16 | N18 | C23 | H232 | 29.5° | 56.8° |
| C16 | N18 | C23 | H231 | 90.1° | 63.2° |
| N18 | C19 | C20 | H192 | 120.6° | 120.0° |
| N18 | C19 | C20 | H191 | 120.6° | 119.9° |
| N18 | C19 | C20 | N21 | 5.9° | 58.4° |
| C19 | N18 | C23 | C22 | 76.9° | 59.3° |
| N18 | C19 | H192 | H191 | 118.0° | 120.0° |
| N18 | C19 | C20 | H202 | 126.5° | 61.6° |
| N18 | C19 | C20 | H201 | 114.8° | 178.4° |
| C19 | N18 | C23 | H232 | 162.9° | 179.3° |
| C19 | N18 | C23 | H231 | 43.3° | 60.7° |
| C19 | C20 | N21 | H202 | 120.7° | 120.0° |
| C19 | C20 | N21 | H201 | 120.7° | 120.0° |
| C19 | C20 | N21 | C22 | 48.1° | 59.3° |
| C19 | C20 | N21 | C24 | 164.8° | 64.6° |
| C20 | C19 | N18 | C23 | 52.1° | 59.3° |
| C20 | C19 | H192 | H191 | 118.0° | 120.1° |
| C19 | C20 | H202 | H201 | 118.0° | 120.1° |
| C20 | N21 | C22 | C23 | 25.4° | 59.3° |
| C20 | N21 | C22 | C24 | 119.0° | 123.9° |
| C20 | N21 | C24 | C25 | 57.5° | 160.6° |
| N21 | C20 | C19 | H192 | 114.7° | 61.6° |
| N21 | C20 | C19 | H191 | 126.5° | 178.3° |
| N21 | C20 | H202 | H201 | 117.9° | 120.0° |
| C20 | N21 | C22 | H221 | 94.9° | 179.3° |
| C20 | N21 | C22 | H222 | 145.7° | 60.7° |
| C20 | N21 | C24 | H241 | 63.0° | 79.4° |
| C20 | N21 | C24 | H242 | 178.0° | 40.6° |
| C23 | C22 | N21 | H221 | 120.3° | 120.0° |
| C23 | C22 | N21 | H222 | 120.3° | 120.0° |
| C23 | C22 | N21 | C24 | 144.4° | 64.6° |
| C22 | C23 | N18 | H232 | 120.2° | 120.0° |
| C22 | C23 | N18 | H231 | 120.2° | 120.0° |
| C23 | C22 | H221 | H222 | 119.1° | 120.2° |
| C22 | C23 | H232 | H231 | 119.4° | 120.1° |
| C22 | N21 | C24 | C25 | 178.9° | 75.5° |
| N21 | C22 | C23 | N18 | 37.9° | 58.4° |
| C22 | N21 | C20 | H202 | 168.8° | 60.7° |
| C22 | N21 | C20 | H201 | 72.6° | 179.3° |
| N21 | C22 | H221 | H222 | 119.1° | 120.0° |
| N21 | C22 | C23 | H232 | 158.1° | 178.3° |
| N21 | C22 | C23 | H231 | 82.3° | 61.6° |
| C22 | N21 | C24 | H241 | 58.5° | 44.4° |
| C22 | N21 | C24 | H242 | 60.6° | 164.4° |
| N21 | C24 | C25 | H241 | 120.5° | 119.9° |
| N21 | C24 | C25 | H242 | 120.5° | 120.1° |
| N21 | C24 | C25 | O26 | 176.6° | 64.7° |
| C24 | N21 | C20 | H202 | 74.5° | 175.4° |
| C24 | N21 | C20 | H201 | 44.1° | 55.4° |
| C24 | N21 | C22 | H221 | 24.1° | 55.4° |
| C24 | N21 | C22 | H222 | 95.3° | 175.4° |
| N21 | C24 | H241 | H242 | 118.5° | 120.0° |
| N21 | C24 | C25 | H251 | 63.6° | 175.3° |
| N21 | C24 | C25 | H252 | 56.7° | 55.3° |
| C24 | C25 | O26 | H251 | 119.9° | 120.0° |
| C24 | C25 | O26 | H252 | 119.9° | 120.0° |
| C25 | C24 | H241 | H242 | 118.5° | 120.0° |
| C24 | C25 | H251 | H252 | 120.3° | 120.0° |
| C24 | C25 | O26 | H261 | 180.0° | 180.0° |
| O26 | C25 | C24 | H241 | 56.1° | 175.4° |
| O26 | C25 | C24 | H242 | 63.0° | 55.3° |
| O26 | C25 | H251 | H252 | 120.3° | 120.0° |
| C11 | C06 | C07 | H071 | 179.4° | 179.7° |
| C06 | C11 | C10 | H101 | 179.8° | 179.7° |
| C23 | N18 | C19 | H192 | 172.7° | 60.6° |
| C23 | N18 | C19 | H191 | 68.5° | 179.3° |
| N18 | C23 | C22 | H221 | 158.2° | 178.3° |
| N18 | C23 | C22 | H222 | 82.4° | 61.5° |
| N18 | C23 | H232 | H231 | 119.4° | 120.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H071 | C07 | C08 | H081 | 0.2° | 0.0° |
| H101 | C10 | C11 | H111 | 0.2° | 0.0° |
| H192 | C19 | C20 | H202 | 5.9° | 178.5° |
| H192 | C19 | C20 | H201 | 124.6° | 58.4° |
| H191 | C19 | C20 | H202 | 112.8° | 58.3° |
| H191 | C19 | C20 | H201 | 5.8° | 61.7° |
| H221 | C22 | C23 | H232 | 81.6° | 61.8° |
| H221 | C22 | C23 | H231 | 38.0° | 58.3° |
| H222 | C22 | C23 | H232 | 37.8° | 58.4° |
| H222 | C22 | C23 | H231 | 157.4° | 178.4° |
| H241 | C24 | C25 | H251 | 176.0° | 55.4° |
| H241 | C24 | C25 | H252 | 63.8° | 64.6° |
| H242 | C24 | C25 | H251 | 56.9° | 64.6° |
| H242 | C24 | C25 | H252 | 177.1° | 175.4° |
| H251 | C25 | O26 | H261 | 60.1° | 60.0° |
| H252 | C25 | O26 | H261 | 60.1° | 60.0° |
