A1CWM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | sing | 1.54Å | 1.51Å | |
| C12 | N11 | sing | 1.47Å | 1.47Å | |
| C07 | C04 | sing | 1.51Å | 1.53Å | |
| N20 | C13 | sing | 1.47Å | 1.45Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| N11 | C09 | sing | 1.35Å | 1.45Å | |
| N11 | C15 | sing | 1.40Å | 1.50Å | |
| C09 | O10 | doub | 1.21Å | 1.18Å | |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N20 | H201 | sing | 1.01Å | 1.00Å | |
| N20 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C05 | C04 | 120.1° | 120.0° |
| C05 | C06 | C01 | 119.9° | 120.0° |
| C06 | C05 | H051 | 119.9° | 120.0° |
| C05 | C06 | H061 | 120.1° | 120.0° |
| C05 | C04 | C07 | 119.5° | 120.1° |
| C05 | C04 | C03 | 120.1° | 120.0° |
| C04 | C05 | H051 | 120.0° | 120.0° |
| C06 | C01 | C02 | 119.9° | 120.0° |
| C06 | C01 | H011 | 120.0° | 119.9° |
| C01 | C06 | H061 | 120.0° | 120.0° |
| C07 | C08 | C09 | 111.1° | 109.5° |
| C08 | C07 | C04 | 110.7° | 109.5° |
| C08 | C07 | H071 | 109.2° | 109.4° |
| C08 | C07 | H072 | 109.2° | 109.5° |
| C07 | C08 | H081 | 109.0° | 109.4° |
| C07 | C08 | H082 | 109.0° | 109.4° |
| C08 | C09 | N11 | 121.0° | 120.0° |
| C08 | C09 | O10 | 119.4° | 120.0° |
| C09 | C08 | H081 | 109.0° | 109.5° |
| C09 | C08 | H082 | 109.1° | 109.5° |
| C13 | C12 | N11 | 105.5° | 105.2° |
| C12 | C13 | N20 | 109.3° | 110.5° |
| C12 | C13 | C14 | 106.1° | 104.6° |
| C12 | C13 | H131 | 110.3° | 110.4° |
| C13 | C12 | H121 | 110.4° | 110.3° |
| C13 | C12 | H122 | 110.5° | 110.3° |
| C12 | N11 | C09 | 126.7° | 124.9° |
| C12 | N11 | C15 | 107.9° | 110.0° |
| N11 | C12 | H121 | 110.5° | 110.3° |
| N11 | C12 | H122 | 110.5° | 110.3° |
| C07 | C04 | C03 | 120.4° | 120.0° |
| C04 | C07 | H071 | 109.2° | 109.4° |
| C04 | C07 | H072 | 109.2° | 109.6° |
| N20 | C13 | C14 | 109.6° | 110.4° |
| N20 | C13 | H131 | 111.2° | 110.4° |
| C13 | N20 | H201 | 109.5° | 111.0° |
| C13 | N20 | H1 | 109.5° | 111.1° |
| C04 | C03 | C02 | 119.9° | 120.0° |
| C04 | C03 | H031 | 120.0° | 120.0° |
| C13 | C14 | C15 | 108.8° | 108.5° |
| C13 | C14 | C19 | 131.3° | 130.9° |
| C14 | C13 | H131 | 110.2° | 110.4° |
| C01 | C02 | C03 | 120.1° | 120.0° |
| C02 | C01 | H011 | 120.0° | 120.0° |
| C01 | C02 | H021 | 119.9° | 120.0° |
| C09 | N11 | C15 | 125.4° | 125.0° |
| N11 | C09 | O10 | 119.6° | 120.0° |
| N11 | C15 | C14 | 109.1° | 111.7° |
| N11 | C15 | C16 | 130.8° | 129.3° |
| C03 | C02 | H021 | 119.9° | 120.0° |
| C02 | C03 | H031 | 120.1° | 120.0° |
| C15 | C14 | C19 | 119.9° | 120.5° |
| C14 | C15 | C16 | 120.2° | 119.1° |
| C14 | C19 | C18 | 119.9° | 120.2° |
| C14 | C19 | H191 | 120.0° | 120.0° |
| C15 | C16 | C17 | 119.8° | 120.3° |
| C15 | C16 | H161 | 120.1° | 119.9° |
| C19 | C18 | C17 | 120.1° | 119.8° |
| C19 | C18 | H181 | 120.0° | 120.2° |
| C18 | C19 | H191 | 120.0° | 119.9° |
| C16 | C17 | C18 | 120.1° | 120.2° |
| C16 | C17 | H171 | 119.9° | 119.9° |
| C17 | C16 | H161 | 120.1° | 119.8° |
| C18 | C17 | H171 | 120.0° | 119.9° |
| C17 | C18 | H181 | 119.9° | 120.0° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 110.4° |
| H201 | N20 | H1 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C05 | C04 | H051 | 180.0° | 179.4° |
| C05 | C06 | C01 | H061 | 180.0° | 179.4° |
| C06 | C05 | C04 | C07 | 179.9° | 179.7° |
| C06 | C05 | C04 | C03 | 0.3° | 0.3° |
| C05 | C06 | C01 | C02 | 0.1° | 0.6° |
| C05 | C06 | C01 | H011 | 179.9° | 179.7° |
| C04 | C05 | C06 | C01 | 0.1° | 0.5° |
| C05 | C04 | C07 | C08 | 63.6° | 90.0° |
| C05 | C04 | C07 | C03 | 179.6° | 180.0° |
| C05 | C04 | C03 | C02 | 0.3° | 0.0° |
| C05 | C04 | C03 | H031 | 179.7° | 180.0° |
| C04 | C05 | C06 | H061 | 179.9° | 180.0° |
| C05 | C04 | C07 | H071 | 176.2° | 30.0° |
| C05 | C04 | C07 | H072 | 56.6° | 149.9° |
| C06 | C01 | C02 | H011 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.1° | 0.3° |
| C06 | C01 | C02 | H021 | 179.9° | 179.7° |
| C01 | C06 | C05 | H051 | 179.9° | 180.0° |
| C07 | C08 | C09 | H081 | 120.2° | 120.0° |
| C07 | C08 | C09 | H082 | 120.2° | 120.0° |
| C08 | C07 | C04 | H071 | 120.2° | 120.0° |
| C08 | C07 | C04 | H072 | 120.2° | 120.1° |
| C08 | C07 | C04 | C03 | 116.0° | 90.0° |
| C07 | C08 | C09 | N11 | 138.4° | 179.9° |
| C07 | C08 | C09 | O10 | 42.0° | 0.0° |
| C08 | C07 | H071 | H072 | 119.4° | 119.9° |
| C07 | C08 | H081 | H082 | 119.2° | 120.0° |
| C08 | C09 | N11 | C12 | 0.2° | 180.0° |
| C09 | C08 | C07 | C04 | 64.3° | 180.0° |
| C08 | C09 | N11 | O10 | 179.6° | 180.0° |
| C08 | C09 | N11 | C15 | 179.9° | 0.1° |
| C09 | C08 | C07 | H071 | 55.9° | 60.0° |
| C09 | C08 | C07 | H072 | 175.5° | 59.9° |
| C09 | C08 | H081 | H082 | 119.3° | 120.0° |
| C13 | C12 | N11 | H121 | 119.4° | 118.9° |
| C13 | C12 | N11 | H122 | 119.4° | 118.9° |
| C12 | C13 | N20 | C14 | 115.9° | 115.2° |
| C12 | C13 | N20 | H131 | 122.0° | 122.5° |
| C12 | C13 | C14 | H131 | 119.5° | 118.7° |
| C13 | C12 | N11 | C09 | 164.2° | 180.0° |
| C13 | C12 | N11 | C15 | 16.0° | 0.0° |
| C12 | C13 | C14 | C15 | 9.7° | 0.0° |
| C12 | C13 | C14 | C19 | 169.9° | 180.0° |
| C13 | C12 | H121 | H122 | 121.8° | 122.1° |
| C12 | C13 | N20 | H201 | 180.0° | 176.7° |
| C12 | C13 | N20 | H1 | 60.0° | 59.4° |
| N11 | C12 | C13 | N20 | 102.4° | 118.8° |
| N11 | C12 | C13 | C14 | 15.6° | 0.0° |
| C12 | N11 | C09 | C15 | 179.8° | 179.9° |
| C12 | N11 | C09 | O10 | 179.8° | 0.0° |
| C12 | N11 | C15 | C14 | 10.4° | 0.1° |
| C12 | N11 | C15 | C16 | 169.7° | 180.0° |
| N11 | C12 | C13 | H131 | 135.0° | 118.7° |
| N11 | C12 | H121 | H122 | 121.9° | 122.1° |
| C07 | C04 | C03 | C02 | 179.9° | 179.9° |
| C07 | C04 | C03 | H031 | 0.1° | 0.0° |
| C07 | C04 | C05 | H051 | 0.1° | 0.3° |
| C04 | C07 | H071 | H072 | 119.4° | 120.0° |
| C04 | C07 | C08 | H081 | 55.9° | 60.0° |
| C04 | C07 | C08 | H082 | 175.4° | 59.9° |
| N20 | C13 | C14 | H131 | 122.7° | 122.4° |
| N20 | C13 | C14 | C15 | 108.2° | 118.9° |
| N20 | C13 | C14 | C19 | 72.2° | 61.1° |
| N20 | C13 | C12 | H121 | 17.0° | 0.1° |
| N20 | C13 | C12 | H122 | 138.2° | 122.3° |
| C13 | N20 | H201 | H1 | 120.0° | 124.0° |
| C04 | C03 | C02 | C01 | 0.1° | 0.1° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | H021 | 179.9° | 180.0° |
| C03 | C04 | C05 | H051 | 179.7° | 179.7° |
| C03 | C04 | C07 | H071 | 4.2° | 150.0° |
| C03 | C04 | C07 | H072 | 123.8° | 30.1° |
| C13 | C14 | C15 | N11 | 0.2° | 0.0° |
| C13 | C14 | C15 | C19 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C13 | C14 | C19 | C18 | 179.5° | 180.0° |
| C14 | C13 | C12 | H121 | 135.0° | 119.0° |
| C14 | C13 | C12 | H122 | 103.7° | 118.9° |
| C13 | C14 | C19 | H191 | 0.5° | 0.0° |
| C14 | C13 | N20 | H201 | 64.1° | 61.5° |
| C14 | C13 | N20 | H1 | 175.9° | 174.6° |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C01 | C02 | C03 | H031 | 179.9° | 180.0° |
| C02 | C01 | C06 | H061 | 179.9° | 180.0° |
| C09 | N11 | C15 | C14 | 169.8° | 180.0° |
| C09 | N11 | C15 | C16 | 10.1° | 0.1° |
| N11 | C09 | C08 | H081 | 18.2° | 60.0° |
| N11 | C09 | C08 | H082 | 101.3° | 60.1° |
| C09 | N11 | C12 | H121 | 44.9° | 61.1° |
| C09 | N11 | C12 | H122 | 76.4° | 61.0° |
| C15 | N11 | C09 | O10 | 0.4° | 180.0° |
| N11 | C15 | C14 | C16 | 179.9° | 179.9° |
| N11 | C15 | C14 | C19 | 179.9° | 180.0° |
| N11 | C15 | C16 | C17 | 179.7° | 180.0° |
| C15 | N11 | C12 | H121 | 135.3° | 119.0° |
| C15 | N11 | C12 | H122 | 103.4° | 118.9° |
| N11 | C15 | C16 | H161 | 0.3° | 0.1° |
| O10 | C09 | C08 | H081 | 162.2° | 120.0° |
| O10 | C09 | C08 | H082 | 78.3° | 120.0° |
| C03 | C02 | C01 | H011 | 179.9° | 180.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C15 | C14 | C13 | H131 | 129.2° | 118.7° |
| C14 | C15 | C16 | H161 | 179.7° | 180.0° |
| C15 | C14 | C19 | H191 | 180.0° | 180.0° |
| C19 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C19 | C18 | H191 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C14 | C13 | H131 | 50.5° | 61.3° |
| C14 | C19 | C18 | H181 | 179.8° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C15 | C16 | C17 | H171 | 179.7° | 180.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | H181 | 180.0° | 180.0° |
| C18 | C17 | C16 | H161 | 179.7° | 180.0° |
| C17 | C18 | C19 | H191 | 179.9° | 180.0° |
| H131 | C13 | C12 | H121 | 105.6° | 122.3° |
| H131 | C13 | C12 | H122 | 15.7° | 0.2° |
| H131 | C13 | N20 | H201 | 58.0° | 60.8° |
| H131 | C13 | N20 | H1 | 62.0° | 63.0° |
| H171 | C17 | C16 | H161 | 0.3° | 0.0° |
| H171 | C17 | C18 | H181 | 0.0° | 0.0° |
| H011 | C01 | C02 | H021 | 0.1° | 0.1° |
| H011 | C01 | C06 | H061 | 0.1° | 0.3° |
| H021 | C02 | C03 | H031 | 0.1° | 0.1° |
| H051 | C05 | C06 | H061 | 0.1° | 0.6° |
| H071 | C07 | C08 | H081 | 176.1° | 180.0° |
| H071 | C07 | C08 | H082 | 64.4° | 60.0° |
| H072 | C07 | C08 | H081 | 64.3° | 60.1° |
| H072 | C07 | C08 | H082 | 55.2° | 179.9° |
| H181 | C18 | C19 | H191 | 0.1° | 0.0° |
