21Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | O13 | sing | 1.43Å | 1.37Å | |
| O13 | C12 | sing | 1.36Å | 1.38Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C05 | sing | 1.39Å | 1.37Å | Aromatic |
| CL2 | C09 | sing | 1.74Å | 1.69Å | |
| C09 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | N04 | sing | 1.40Å | 1.46Å | |
| C05 | C06 | doub | 1.39Å | 1.44Å | Aromatic |
| N04 | C03 | sing | 1.47Å | 1.46Å | |
| C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | CL1 | sing | 1.74Å | 1.73Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| O01 | C02 | doub | 1.21Å | 1.23Å | |
| C02 | N15 | sing | 1.35Å | 1.45Å | |
| N15 | C24 | sing | 1.47Å | 1.44Å | |
| N15 | C16 | sing | 1.47Å | 1.44Å | |
| C24 | C23 | sing | 1.53Å | 1.49Å | |
| C16 | C17 | sing | 1.53Å | 1.48Å | |
| C23 | N18 | sing | 1.47Å | 1.44Å | |
| C17 | N18 | sing | 1.47Å | 1.44Å | |
| N18 | C19 | sing | 1.35Å | 1.48Å | |
| C19 | O22 | doub | 1.21Å | 1.23Å | |
| C19 | C20 | sing | 1.51Å | 1.56Å | |
| C21 | C20 | sing | 1.53Å | 1.48Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H1 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | O13 | C12 | 121.6° | 117.0° |
| O13 | C14 | H143 | 109.5° | 109.5° |
| O13 | C14 | H141 | 109.5° | 109.4° |
| O13 | C14 | H142 | 109.4° | 109.5° |
| O13 | C12 | C11 | 121.0° | 120.1° |
| O13 | C12 | C05 | 119.2° | 120.0° |
| C12 | C11 | C09 | 120.2° | 120.0° |
| C11 | C12 | C05 | 119.8° | 119.9° |
| C12 | C11 | H111 | 119.9° | 120.0° |
| C11 | C09 | CL2 | 120.2° | 119.9° |
| C11 | C09 | C07 | 119.9° | 120.1° |
| C09 | C11 | H111 | 119.9° | 120.0° |
| C12 | C05 | N04 | 119.8° | 120.1° |
| C12 | C05 | C06 | 119.8° | 119.9° |
| CL2 | C09 | C07 | 119.9° | 120.0° |
| C09 | C07 | C06 | 120.1° | 120.1° |
| C09 | C07 | CL1 | 120.4° | 119.9° |
| N04 | C05 | C06 | 120.4° | 120.1° |
| C05 | N04 | C03 | 120.3° | 120.0° |
| C05 | N04 | H041 | 106.7° | 120.0° |
| C05 | C06 | C07 | 120.2° | 120.0° |
| C05 | C06 | H061 | 119.9° | 120.0° |
| N04 | C03 | C02 | 117.1° | 109.5° |
| N04 | C03 | H031 | 107.5° | 109.5° |
| N04 | C03 | H032 | 107.5° | 109.5° |
| C03 | N04 | H041 | 106.7° | 120.0° |
| C06 | C07 | CL1 | 119.5° | 119.9° |
| C07 | C06 | H061 | 119.9° | 120.0° |
| C03 | C02 | O01 | 117.4° | 120.0° |
| C03 | C02 | N15 | 123.3° | 120.0° |
| C02 | C03 | H031 | 107.5° | 109.5° |
| C02 | C03 | H032 | 107.5° | 109.5° |
| O01 | C02 | N15 | 119.3° | 120.0° |
| C02 | N15 | C24 | 126.4° | 120.6° |
| C02 | N15 | C16 | 122.0° | 120.6° |
| C24 | N15 | C16 | 111.5° | 118.8° |
| N15 | C24 | C23 | 113.0° | 108.7° |
| N15 | C24 | H241 | 108.6° | 109.6° |
| N15 | C24 | H242 | 108.6° | 109.7° |
| N15 | C16 | C17 | 112.6° | 108.6° |
| N15 | C16 | H162 | 108.7° | 109.6° |
| N15 | C16 | H161 | 108.7° | 109.6° |
| C24 | C23 | N18 | 112.7° | 108.7° |
| C23 | C24 | H241 | 108.6° | 109.6° |
| C23 | C24 | H242 | 108.6° | 109.6° |
| C24 | C23 | H232 | 108.6° | 109.6° |
| C24 | C23 | H231 | 108.7° | 109.6° |
| C16 | C17 | N18 | 112.1° | 108.6° |
| C16 | C17 | H171 | 108.8° | 109.6° |
| C16 | C17 | H172 | 108.8° | 109.8° |
| C17 | C16 | H162 | 108.7° | 109.6° |
| C17 | C16 | H161 | 108.7° | 109.6° |
| C23 | N18 | C17 | 111.7° | 118.8° |
| C23 | N18 | C19 | 126.6° | 120.6° |
| N18 | C23 | H232 | 108.7° | 109.5° |
| N18 | C23 | H231 | 108.7° | 109.6° |
| C17 | N18 | C19 | 121.7° | 120.6° |
| N18 | C17 | H171 | 108.8° | 109.6° |
| N18 | C17 | H172 | 108.8° | 109.6° |
| N18 | C19 | O22 | 119.2° | 120.0° |
| N18 | C19 | C20 | 124.2° | 120.0° |
| O22 | C19 | C20 | 116.6° | 120.1° |
| C19 | C20 | C21 | 120.0° | 109.4° |
| C19 | C20 | H201 | 106.8° | 109.5° |
| C19 | C20 | H202 | 106.8° | 109.5° |
| C21 | C20 | H201 | 106.8° | 109.5° |
| C21 | C20 | H202 | 106.8° | 109.4° |
| C20 | C21 | H213 | 109.5° | 109.5° |
| C20 | C21 | H212 | 109.5° | 109.4° |
| C20 | C21 | H1 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H213 | C21 | H212 | 109.5° | 109.5° |
| H213 | C21 | H1 | 109.5° | 109.5° |
| H212 | C21 | H1 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.7° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H143 | C14 | H141 | 109.5° | 109.5° |
| H143 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.7° |
| H232 | C23 | H231 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | O13 | C12 | C11 | 25.7° | 0.0° |
| C14 | O13 | C12 | C05 | 155.3° | 179.5° |
| O13 | C14 | H143 | H141 | 120.0° | 119.9° |
| O13 | C14 | H143 | H142 | 120.0° | 120.0° |
| O13 | C14 | H141 | H142 | 120.0° | 120.0° |
| O13 | C12 | C11 | C05 | 179.0° | 179.5° |
| O13 | C12 | C11 | C09 | 179.6° | 180.0° |
| O13 | C12 | C05 | N04 | 0.4° | 0.3° |
| O13 | C12 | C05 | C06 | 179.5° | 180.0° |
| O13 | C12 | C11 | H111 | 0.4° | 0.4° |
| C12 | O13 | C14 | H143 | 180.0° | 60.0° |
| C12 | O13 | C14 | H141 | 60.0° | 180.0° |
| C12 | O13 | C14 | H142 | 60.0° | 60.0° |
| C12 | C11 | C09 | H111 | 180.0° | 179.6° |
| C12 | C11 | C09 | CL2 | 179.7° | 179.7° |
| C12 | C11 | C09 | C07 | 0.3° | 0.1° |
| C11 | C12 | C05 | N04 | 179.4° | 179.8° |
| C11 | C12 | C05 | C06 | 0.4° | 0.5° |
| C09 | C11 | C12 | C05 | 0.6° | 0.4° |
| C11 | C09 | CL2 | C07 | 180.0° | 179.9° |
| C11 | C09 | C07 | C06 | 0.1° | 0.1° |
| C11 | C09 | C07 | CL1 | 179.8° | 179.9° |
| C12 | C05 | N04 | C06 | 179.9° | 179.7° |
| C12 | C05 | N04 | C03 | 158.9° | 179.7° |
| C12 | C05 | C06 | C07 | 0.0° | 0.3° |
| C12 | C05 | N04 | H041 | 37.4° | 0.3° |
| C12 | C05 | C06 | H061 | 180.0° | 179.7° |
| C05 | C12 | C11 | H111 | 179.4° | 180.0° |
| CL2 | C09 | C07 | C06 | 179.8° | 180.0° |
| CL2 | C09 | C07 | CL1 | 0.2° | 0.0° |
| CL2 | C09 | C11 | H111 | 0.3° | 0.2° |
| C09 | C07 | C06 | C05 | 0.3° | 0.0° |
| C09 | C07 | C06 | CL1 | 179.9° | 180.0° |
| C09 | C07 | C06 | H061 | 179.7° | 180.0° |
| C07 | C09 | C11 | H111 | 179.7° | 179.7° |
| C05 | N04 | C03 | H041 | 121.5° | 180.0° |
| N04 | C05 | C06 | C07 | 179.9° | 180.0° |
| C05 | N04 | C03 | C02 | 47.8° | 180.0° |
| C05 | N04 | C03 | H031 | 168.9° | 60.0° |
| C05 | N04 | C03 | H032 | 73.3° | 60.0° |
| N04 | C05 | C06 | H061 | 0.1° | 0.0° |
| C06 | C05 | N04 | C03 | 21.2° | 0.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | CL1 | 179.6° | 180.0° |
| C06 | C05 | N04 | H041 | 142.7° | 180.0° |
| N04 | C03 | C02 | H031 | 121.1° | 120.0° |
| N04 | C03 | C02 | H032 | 121.1° | 120.0° |
| N04 | C03 | C02 | O01 | 33.2° | 0.0° |
| N04 | C03 | C02 | N15 | 146.2° | 180.0° |
| N04 | C03 | H031 | H032 | 116.5° | 120.0° |
| CL1 | C07 | C06 | H061 | 0.4° | 0.0° |
| C03 | C02 | O01 | N15 | 179.4° | 180.0° |
| C03 | C02 | N15 | C24 | 0.0° | 180.0° |
| C03 | C02 | N15 | C16 | 179.4° | 0.0° |
| C02 | C03 | H031 | H032 | 116.5° | 120.0° |
| C02 | C03 | N04 | H041 | 73.7° | 0.0° |
| O01 | C02 | N15 | C24 | 179.4° | 0.0° |
| O01 | C02 | N15 | C16 | 0.0° | 180.0° |
| O01 | C02 | C03 | H031 | 87.9° | 120.0° |
| O01 | C02 | C03 | H032 | 154.3° | 120.0° |
| C02 | N15 | C24 | C16 | 179.5° | 180.0° |
| C02 | N15 | C24 | C23 | 129.6° | 124.8° |
| C02 | N15 | C16 | C17 | 127.7° | 124.8° |
| C02 | N15 | C24 | H241 | 9.1° | 5.0° |
| C02 | N15 | C24 | H242 | 109.9° | 115.4° |
| N15 | C02 | C03 | H031 | 92.7° | 60.0° |
| N15 | C02 | C03 | H032 | 25.1° | 60.0° |
| C02 | N15 | C16 | H162 | 111.8° | 5.0° |
| C02 | N15 | C16 | H161 | 7.2° | 115.4° |
| N15 | C24 | C23 | H241 | 120.5° | 119.7° |
| N15 | C24 | C23 | H242 | 120.5° | 119.9° |
| C24 | N15 | C16 | C17 | 52.8° | 55.2° |
| N15 | C24 | C23 | N18 | 51.0° | 49.4° |
| N15 | C24 | H241 | H242 | 118.4° | 120.5° |
| C24 | N15 | C16 | H162 | 67.7° | 175.0° |
| C24 | N15 | C16 | H161 | 173.3° | 64.5° |
| N15 | C24 | C23 | H232 | 69.5° | 70.3° |
| N15 | C24 | C23 | H231 | 171.5° | 169.2° |
| C16 | N15 | C24 | C23 | 51.0° | 55.2° |
| N15 | C16 | C17 | H162 | 120.4° | 119.7° |
| N15 | C16 | C17 | H161 | 120.5° | 119.8° |
| N15 | C16 | C17 | N18 | 54.4° | 49.5° |
| N15 | C16 | C17 | H171 | 174.8° | 169.2° |
| N15 | C16 | C17 | H172 | 65.9° | 70.4° |
| C16 | N15 | C24 | H241 | 171.5° | 175.0° |
| C16 | N15 | C24 | H242 | 69.6° | 64.6° |
| N15 | C16 | H162 | H161 | 118.6° | 120.4° |
| C24 | C23 | N18 | H232 | 120.5° | 119.7° |
| C24 | C23 | N18 | H231 | 120.5° | 119.8° |
| C24 | C23 | N18 | C17 | 51.6° | 55.2° |
| C24 | C23 | N18 | C19 | 128.6° | 124.8° |
| C23 | C24 | H241 | H242 | 118.4° | 120.4° |
| C24 | C23 | H232 | H231 | 118.5° | 120.5° |
| C16 | C17 | N18 | C23 | 53.4° | 55.2° |
| C16 | C17 | N18 | H171 | 120.4° | 119.7° |
| C16 | C17 | N18 | H172 | 120.4° | 120.0° |
| C16 | C17 | N18 | C19 | 126.8° | 124.8° |
| C16 | C17 | H171 | H172 | 118.8° | 120.5° |
| C17 | C16 | H162 | H161 | 118.6° | 120.5° |
| C23 | N18 | C17 | C19 | 179.8° | 180.0° |
| C23 | N18 | C19 | O22 | 179.9° | 180.0° |
| C23 | N18 | C19 | C20 | 0.3° | 0.0° |
| C23 | N18 | C17 | H171 | 173.8° | 175.0° |
| C23 | N18 | C17 | H172 | 67.0° | 64.8° |
| N18 | C23 | C24 | H241 | 171.5° | 169.1° |
| N18 | C23 | C24 | H242 | 69.6° | 70.5° |
| N18 | C23 | H232 | H231 | 118.5° | 120.4° |
| C17 | N18 | C19 | O22 | 0.3° | 0.0° |
| C17 | N18 | C19 | C20 | 179.5° | 180.0° |
| N18 | C17 | H171 | H172 | 118.8° | 120.3° |
| N18 | C17 | C16 | H162 | 66.0° | 169.2° |
| N18 | C17 | C16 | H161 | 174.9° | 70.3° |
| C17 | N18 | C23 | H232 | 68.8° | 64.5° |
| C17 | N18 | C23 | H231 | 172.1° | 175.0° |
| N18 | C19 | O22 | C20 | 179.7° | 180.0° |
| N18 | C19 | C20 | C21 | 44.9° | 180.0° |
| C19 | N18 | C17 | H171 | 6.4° | 5.0° |
| C19 | N18 | C17 | H172 | 112.8° | 115.3° |
| N18 | C19 | C20 | H201 | 76.6° | 60.0° |
| N18 | C19 | C20 | H202 | 166.4° | 60.0° |
| C19 | N18 | C23 | H232 | 111.0° | 115.5° |
| C19 | N18 | C23 | H231 | 8.0° | 5.0° |
| O22 | C19 | C20 | C21 | 134.8° | 0.0° |
| O22 | C19 | C20 | H201 | 103.7° | 120.0° |
| O22 | C19 | C20 | H202 | 13.3° | 119.9° |
| C19 | C20 | C21 | H201 | 121.5° | 120.0° |
| C19 | C20 | C21 | H202 | 121.5° | 120.0° |
| C19 | C20 | H201 | H202 | 115.2° | 120.1° |
| C19 | C20 | C21 | H213 | 180.0° | 60.0° |
| C19 | C20 | C21 | H212 | 60.0° | 180.0° |
| C19 | C20 | C21 | H1 | 60.0° | 60.0° |
| C21 | C20 | H201 | H202 | 115.2° | 120.0° |
| C20 | C21 | H213 | H212 | 120.0° | 119.9° |
| C20 | C21 | H213 | H1 | 120.0° | 120.0° |
| C20 | C21 | H212 | H1 | 120.0° | 119.9° |
| H171 | C17 | C16 | H162 | 54.4° | 71.1° |
| H171 | C17 | C16 | H161 | 64.7° | 49.4° |
| H172 | C17 | C16 | H162 | 173.6° | 49.3° |
| H172 | C17 | C16 | H161 | 54.5° | 169.8° |
| H201 | C20 | C21 | H213 | 58.5° | 180.0° |
| H201 | C20 | C21 | H212 | 178.5° | 60.0° |
| H201 | C20 | C21 | H1 | 61.5° | 60.0° |
| H202 | C20 | C21 | H213 | 58.5° | 60.0° |
| H202 | C20 | C21 | H212 | 61.5° | 60.0° |
| H202 | C20 | C21 | H1 | 178.5° | NaN° |
| H213 | C21 | H212 | H1 | 120.0° | 120.1° |
| H241 | C24 | C23 | H232 | 51.0° | 49.4° |
| H241 | C24 | C23 | H231 | 68.0° | 71.1° |
| H242 | C24 | C23 | H232 | 170.0° | 169.8° |
| H242 | C24 | C23 | H231 | 50.9° | 49.3° |
| H031 | C03 | N04 | H041 | 47.4° | 120.1° |
| H032 | C03 | N04 | H041 | 165.2° | 120.0° |
| H143 | C14 | H141 | H142 | 120.0° | 120.1° |
