5C3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.37Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | S11 | sing | 1.76Å | 1.78Å | |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| O08 | C11 | doub | 1.21Å | 1.21Å | |
| N09 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C15 | sing | 1.53Å | 1.54Å | |
| S11 | NP2 | sing | 1.66Å | 1.71Å | |
| S11 | O13 | doub | 1.42Å | 1.45Å | |
| S11 | O14 | doub | 1.42Å | 1.45Å | |
| NP2 | C11 | sing | 1.35Å | 1.41Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C20 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | C11 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 1.01Å | 1.00Å | |
| N09 | H092 | sing | 1.01Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| NP2 | HP2 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 120.7° | 120.0° |
| C01 | C02 | C03 | 118.4° | 120.0° |
| C02 | C01 | H01 | 119.6° | 120.0° |
| C01 | C02 | H02 | 120.8° | 120.1° |
| C01 | C06 | C05 | 120.6° | 120.0° |
| C06 | C01 | H01 | 119.6° | 120.0° |
| C01 | C06 | H06 | 119.7° | 120.0° |
| C02 | C03 | C04 | 121.3° | 120.0° |
| C02 | C03 | S11 | 119.4° | 120.0° |
| C03 | C02 | H02 | 120.8° | 119.9° |
| C04 | C03 | S11 | 119.3° | 120.0° |
| C03 | C04 | C05 | 120.4° | 120.0° |
| C03 | C04 | H04 | 119.8° | 120.0° |
| C03 | S11 | NP2 | 105.7° | 107.2° |
| C03 | S11 | O13 | 105.0° | 106.4° |
| C03 | S11 | O14 | 106.1° | 106.4° |
| C04 | C05 | C06 | 118.5° | 120.0° |
| C05 | C04 | H04 | 119.8° | 120.0° |
| C04 | C05 | H05 | 120.7° | 120.0° |
| C05 | C06 | H06 | 119.7° | 120.0° |
| C06 | C05 | H05 | 120.7° | 120.0° |
| O08 | C11 | NP2 | 120.2° | 120.0° |
| O08 | C11 | C18 | 127.4° | 120.0° |
| N09 | C10 | C15 | 110.5° | 109.4° |
| C10 | N09 | H091 | 109.5° | 111.0° |
| C10 | N09 | H092 | 109.5° | 111.0° |
| N09 | C10 | H101 | 109.2° | 109.4° |
| N09 | C10 | H102 | 109.2° | 109.5° |
| C10 | C15 | C16 | 110.6° | 109.4° |
| C10 | C15 | C20 | 111.1° | 109.5° |
| C15 | C10 | H101 | 109.2° | 109.5° |
| C15 | C10 | H102 | 109.2° | 109.5° |
| C10 | C15 | H15 | 108.6° | 109.5° |
| NP2 | S11 | O13 | 103.2° | 106.4° |
| NP2 | S11 | O14 | 113.7° | 106.4° |
| S11 | NP2 | C11 | 123.3° | 120.0° |
| S11 | NP2 | HP2 | 118.4° | 120.0° |
| O13 | S11 | O14 | 121.9° | 123.1° |
| NP2 | C11 | C18 | 112.4° | 120.0° |
| C11 | NP2 | HP2 | 118.4° | 120.0° |
| C16 | C15 | C20 | 108.8° | 109.4° |
| C15 | C16 | C17 | 113.0° | 109.5° |
| C16 | C15 | H15 | 108.7° | 109.5° |
| C15 | C16 | H161 | 108.6° | 109.5° |
| C15 | C16 | H162 | 108.6° | 109.5° |
| C15 | C20 | C19 | 109.3° | 109.5° |
| C20 | C15 | H15 | 109.0° | 109.5° |
| C15 | C20 | H201 | 109.5° | 109.5° |
| C15 | C20 | H202 | 109.5° | 109.5° |
| C16 | C17 | C18 | 106.6° | 109.4° |
| C17 | C16 | H161 | 108.6° | 109.4° |
| C17 | C16 | H162 | 108.6° | 109.5° |
| C16 | C17 | H171 | 110.2° | 109.5° |
| C16 | C17 | H172 | 110.2° | 109.5° |
| C17 | C18 | C19 | 107.0° | 109.5° |
| C17 | C18 | C11 | 115.2° | 109.4° |
| C18 | C17 | H171 | 110.2° | 109.5° |
| C18 | C17 | H172 | 110.2° | 109.5° |
| C17 | C18 | H18 | 106.8° | 109.4° |
| C19 | C18 | C11 | 113.7° | 109.5° |
| C18 | C19 | C20 | 105.1° | 109.5° |
| C19 | C18 | H18 | 106.7° | 109.5° |
| C18 | C19 | H191 | 110.6° | 109.5° |
| C18 | C19 | H192 | 110.6° | 109.5° |
| C11 | C18 | H18 | 106.9° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.4° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C20 | C19 | H191 | 110.5° | 109.4° |
| C20 | C19 | H192 | 110.5° | 109.5° |
| H091 | N09 | H092 | 109.4° | 111.0° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H171 | C17 | H172 | 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) |
| C02 | C01 | C06 | H01 | 180.0° | 179.7° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.5° | 0.0° |
| C01 | C02 | C03 | S11 | 179.7° | 179.9° |
| C02 | C01 | C06 | C05 | 0.1° | 0.1° |
| C02 | C01 | C06 | H06 | 179.9° | 180.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.0° |
| C01 | C06 | C05 | C04 | 0.2° | 0.2° |
| C01 | C06 | C05 | H06 | 180.0° | 179.9° |
| C06 | C01 | C02 | H02 | 179.7° | 180.0° |
| C01 | C06 | C05 | H05 | 179.8° | 179.9° |
| C02 | C03 | C04 | S11 | 179.2° | 180.0° |
| C02 | C03 | C04 | C05 | 0.6° | 0.1° |
| C02 | C03 | S11 | NP2 | 57.8° | 90.0° |
| C02 | C03 | S11 | O13 | 50.9° | 156.4° |
| C02 | C03 | S11 | O14 | 178.8° | 23.5° |
| C03 | C02 | C01 | H01 | 179.7° | 179.7° |
| C02 | C03 | C04 | H04 | 179.4° | 180.0° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.2° |
| C04 | C03 | S11 | NP2 | 123.0° | 90.0° |
| C04 | C03 | S11 | O13 | 128.3° | 23.5° |
| C04 | C03 | S11 | O14 | 2.0° | 156.4° |
| C04 | C03 | C02 | H02 | 179.5° | 180.0° |
| C03 | C04 | C05 | H05 | 179.5° | 179.9° |
| S11 | C03 | C04 | C05 | 179.8° | 180.0° |
| C03 | S11 | NP2 | O13 | 110.0° | 113.6° |
| C03 | S11 | NP2 | O14 | 115.9° | 113.5° |
| C03 | S11 | O13 | O14 | 120.3° | 122.9° |
| C03 | S11 | NP2 | C11 | 76.2° | 65.0° |
| S11 | C03 | C02 | H02 | 0.2° | 0.0° |
| S11 | C03 | C04 | H04 | 0.2° | 0.0° |
| C03 | S11 | NP2 | HP2 | 103.8° | 115.0° |
| C04 | C05 | C06 | H05 | 180.0° | 179.7° |
| C04 | C05 | C06 | H06 | 179.8° | 179.9° |
| C05 | C06 | C01 | H01 | 179.9° | 179.6° |
| C06 | C05 | C04 | H04 | 179.6° | 179.9° |
| O08 | C11 | NP2 | S11 | 14.1° | 0.0° |
| O08 | C11 | NP2 | C18 | 178.6° | 180.0° |
| O08 | C11 | C18 | C17 | 18.0° | 0.0° |
| O08 | C11 | C18 | C19 | 106.0° | 120.0° |
| O08 | C11 | NP2 | HP2 | 165.9° | 180.0° |
| O08 | C11 | C18 | H18 | 136.5° | 120.0° |
| N09 | C10 | C15 | H101 | 120.2° | 119.9° |
| N09 | C10 | C15 | H102 | 120.2° | 120.0° |
| N09 | C10 | C15 | C16 | 176.8° | 175.0° |
| N09 | C10 | C15 | C20 | 62.4° | 65.0° |
| C10 | N09 | H091 | H092 | 120.0° | 124.0° |
| N09 | C10 | H101 | H102 | 119.5° | 120.0° |
| N09 | C10 | C15 | H15 | 57.5° | 55.0° |
| C10 | C15 | C16 | C20 | 122.2° | 119.9° |
| C10 | C15 | C16 | H15 | 119.1° | 120.0° |
| C10 | C15 | C20 | H15 | 119.7° | 120.1° |
| C10 | C15 | C16 | C17 | 175.7° | 180.0° |
| C10 | C15 | C20 | C19 | 179.8° | 179.9° |
| C15 | C10 | N09 | H091 | 180.0° | 180.0° |
| C15 | C10 | N09 | H092 | 60.0° | 56.0° |
| C15 | C10 | H101 | H102 | 119.5° | 120.1° |
| C10 | C15 | C16 | H161 | 63.8° | 60.1° |
| C10 | C15 | C16 | H162 | 55.1° | 60.0° |
| C10 | C15 | C20 | H201 | 60.3° | 59.9° |
| C10 | C15 | C20 | H202 | 59.8° | 60.0° |
| NP2 | S11 | O13 | O14 | 129.2° | 122.9° |
| S11 | NP2 | C11 | HP2 | 180.0° | 180.0° |
| S11 | NP2 | C11 | C18 | 167.3° | 180.0° |
| O13 | S11 | NP2 | C11 | 173.8° | 48.6° |
| O13 | S11 | NP2 | HP2 | 6.2° | 131.4° |
| O14 | S11 | NP2 | C11 | 39.8° | 178.5° |
| O14 | S11 | NP2 | HP2 | 140.2° | 1.5° |
| NP2 | C11 | C18 | C17 | 160.4° | 180.0° |
| NP2 | C11 | C18 | C19 | 75.5° | 60.0° |
| NP2 | C11 | C18 | H18 | 42.0° | 60.0° |
| C16 | C15 | C20 | H15 | 118.4° | 120.0° |
| C15 | C16 | C17 | H161 | 120.5° | 120.0° |
| C15 | C16 | C17 | H162 | 120.5° | 120.1° |
| C15 | C16 | C17 | C18 | 56.8° | 60.0° |
| C16 | C15 | C20 | C19 | 58.3° | 60.0° |
| C16 | C15 | C10 | H101 | 56.6° | 55.1° |
| C16 | C15 | C10 | H102 | 63.1° | 65.0° |
| C15 | C16 | H161 | H162 | 118.4° | 120.1° |
| C16 | C15 | C20 | H201 | 61.6° | 60.0° |
| C16 | C15 | C20 | H202 | 178.3° | 179.9° |
| C15 | C16 | C17 | H171 | 62.8° | 59.9° |
| C15 | C16 | C17 | H172 | 176.3° | 180.0° |
| C20 | C15 | C16 | C17 | 53.4° | 60.1° |
| C15 | C20 | C19 | C18 | 67.9° | 60.0° |
| C15 | C20 | C19 | H201 | 120.0° | 120.0° |
| C15 | C20 | C19 | H202 | 120.0° | 120.0° |
| C20 | C15 | C10 | H101 | 177.5° | 175.0° |
| C20 | C15 | C10 | H102 | 57.8° | 55.0° |
| C20 | C15 | C16 | H161 | 174.0° | 180.0° |
| C20 | C15 | C16 | H162 | 67.1° | 60.0° |
| C15 | C20 | H201 | H202 | 120.1° | 120.0° |
| C15 | C20 | C19 | H191 | 51.4° | 60.0° |
| C15 | C20 | C19 | H192 | 172.8° | 179.9° |
| C16 | C17 | C18 | H171 | 119.6° | 120.0° |
| C16 | C17 | C18 | H172 | 119.5° | 120.0° |
| C16 | C17 | C18 | C19 | 65.1° | 60.0° |
| C16 | C17 | C18 | C11 | 167.4° | 180.0° |
| C17 | C16 | C15 | H15 | 65.2° | 60.0° |
| C17 | C16 | H161 | H162 | 118.4° | 120.0° |
| C16 | C17 | H171 | H172 | 121.3° | 120.0° |
| C16 | C17 | C18 | H18 | 48.9° | 60.0° |
| C17 | C18 | C19 | C11 | 128.4° | 120.0° |
| C17 | C18 | C19 | H18 | 114.1° | 120.0° |
| C17 | C18 | C11 | H18 | 118.5° | 120.0° |
| C17 | C18 | C19 | C20 | 71.4° | 60.0° |
| C18 | C17 | C16 | H161 | 177.3° | 180.0° |
| C18 | C17 | C16 | H162 | 63.8° | 60.0° |
| C18 | C17 | H171 | H172 | 121.3° | 120.0° |
| C17 | C18 | C19 | H191 | 47.9° | 60.0° |
| C17 | C18 | C19 | H192 | 169.3° | 180.0° |
| C19 | C18 | C11 | H18 | 117.5° | 120.0° |
| C18 | C19 | C20 | H191 | 119.3° | 120.0° |
| C18 | C19 | C20 | H192 | 119.3° | 120.1° |
| C18 | C19 | C20 | H201 | 52.1° | 60.0° |
| C18 | C19 | C20 | H202 | 172.2° | 180.0° |
| C19 | C18 | C17 | H171 | 54.5° | 60.0° |
| C19 | C18 | C17 | H172 | 175.4° | 180.0° |
| C18 | C19 | H191 | H192 | 122.1° | 120.0° |
| C11 | C18 | C19 | C20 | 160.2° | 180.0° |
| C18 | C11 | NP2 | HP2 | 12.7° | 0.0° |
| C11 | C18 | C17 | H171 | 73.0° | 60.0° |
| C11 | C18 | C17 | H172 | 47.9° | 60.0° |
| C11 | C18 | C19 | H191 | 80.5° | 60.0° |
| C11 | C18 | C19 | H192 | 40.9° | 60.0° |
| C19 | C20 | C15 | H15 | 60.1° | 60.0° |
| C19 | C20 | H201 | H202 | 120.1° | 120.0° |
| C20 | C19 | C18 | H18 | 42.7° | 60.0° |
| C20 | C19 | H191 | H192 | 122.0° | 119.9° |
| H01 | C01 | C02 | H02 | 0.3° | 0.3° |
| H01 | C01 | C06 | H06 | 0.1° | 0.3° |
| H06 | C06 | C05 | H05 | 0.2° | 0.2° |
| H04 | C04 | C05 | H05 | 0.4° | 0.1° |
| H091 | N09 | C10 | H101 | 59.8° | 60.0° |
| H091 | N09 | C10 | H102 | 59.9° | 60.0° |
| H092 | N09 | C10 | H101 | 60.1° | 64.0° |
| H092 | N09 | C10 | H102 | 179.8° | 176.0° |
| H101 | C10 | C15 | H15 | 62.6° | 64.9° |
| H102 | C10 | C15 | H15 | 177.7° | 175.0° |
| H15 | C15 | C16 | H161 | 55.4° | 59.9° |
| H15 | C15 | C16 | H162 | 174.3° | 180.0° |
| H15 | C15 | C20 | H201 | 179.9° | 180.0° |
| H15 | C15 | C20 | H202 | 59.9° | 60.0° |
| H161 | C16 | C17 | H171 | 57.7° | 60.0° |
| H161 | C16 | C17 | H172 | 63.2° | 60.0° |
| H162 | C16 | C17 | H171 | 176.6° | 180.0° |
| H162 | C16 | C17 | H172 | 55.7° | 60.0° |
| H201 | C20 | C19 | H191 | 171.4° | 180.0° |
| H201 | C20 | C19 | H192 | 67.2° | 60.1° |
| H202 | C20 | C19 | H191 | 68.5° | 60.0° |
| H202 | C20 | C19 | H192 | 52.8° | 59.9° |
| H171 | C17 | C18 | H18 | 168.5° | 180.0° |
| H172 | C17 | C18 | H18 | 70.6° | 60.0° |
| H18 | C18 | C19 | H191 | 162.0° | 180.0° |
| H18 | C18 | C19 | H192 | 76.6° | 60.0° |
