A1B1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C04 | sing | 1.51Å | 1.52Å | |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| O21 | C22 | sing | 1.43Å | 1.39Å | |
| O21 | C20 | sing | 1.36Å | 1.40Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| C09 | C11 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| O13 | C12 | doub | 1.21Å | 1.18Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | N14 | sing | 1.35Å | 1.45Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N14 | sing | 1.40Å | 1.45Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | 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 | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.5° | 120.0° |
| C01 | C02 | C07 | 118.9° | 120.0° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C03 | C04 | 119.1° | 120.0° |
| C03 | C02 | C07 | 120.5° | 120.0° |
| C02 | C03 | H031 | 120.5° | 120.0° |
| C03 | C04 | C23 | 121.6° | 120.0° |
| C03 | C04 | C05 | 120.4° | 120.0° |
| C04 | C03 | H031 | 120.4° | 120.0° |
| C02 | C07 | C06 | 119.9° | 120.0° |
| C02 | C07 | H071 | 120.1° | 120.0° |
| C23 | C04 | C05 | 118.0° | 120.0° |
| C04 | C23 | H231 | 109.5° | 109.5° |
| C04 | C23 | H233 | 109.5° | 109.5° |
| C04 | C23 | H232 | 109.5° | 109.4° |
| C04 | C05 | C06 | 120.3° | 120.0° |
| C04 | C05 | H051 | 119.8° | 120.0° |
| C07 | C06 | C05 | 119.8° | 120.0° |
| C07 | C06 | C08 | 121.4° | 120.0° |
| C06 | C07 | H071 | 120.0° | 120.0° |
| C05 | C06 | C08 | 118.8° | 120.0° |
| C06 | C05 | H051 | 119.8° | 120.0° |
| C06 | C08 | C09 | 114.1° | 109.5° |
| C06 | C08 | H081 | 108.3° | 109.5° |
| C06 | C08 | H082 | 108.3° | 109.4° |
| C08 | C09 | C10 | 110.5° | 109.5° |
| C08 | C09 | C11 | 110.1° | 109.5° |
| C09 | C08 | H081 | 108.3° | 109.5° |
| C09 | C08 | H082 | 108.3° | 109.5° |
| C08 | C09 | H091 | 108.4° | 109.5° |
| C22 | O21 | C20 | 115.0° | 117.0° |
| O21 | C22 | H221 | 109.5° | 109.5° |
| O21 | C22 | H222 | 109.5° | 109.5° |
| O21 | C22 | H223 | 109.5° | 109.4° |
| O21 | C20 | C19 | 120.3° | 120.1° |
| O21 | C20 | C15 | 119.9° | 120.1° |
| C10 | C09 | C11 | 111.0° | 109.5° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C09 | C10 | H103 | 109.5° | 109.5° |
| C09 | C10 | H101 | 109.4° | 109.5° |
| C10 | C09 | H091 | 108.4° | 109.4° |
| C09 | C11 | C12 | 109.7° | 109.5° |
| C11 | C09 | H091 | 108.4° | 109.5° |
| C09 | C11 | H112 | 109.4° | 109.5° |
| C09 | C11 | H111 | 109.4° | 109.4° |
| C20 | C19 | C18 | 120.1° | 120.0° |
| C19 | C20 | C15 | 119.8° | 119.8° |
| C20 | C19 | H191 | 119.9° | 120.0° |
| C19 | C18 | C17 | 120.0° | 120.2° |
| C19 | C18 | H181 | 120.0° | 119.9° |
| C18 | C19 | H191 | 120.0° | 120.0° |
| C20 | C15 | N14 | 119.1° | 120.0° |
| C20 | C15 | C16 | 120.1° | 119.9° |
| O13 | C12 | C11 | 120.3° | 120.0° |
| O13 | C12 | N14 | 120.1° | 120.0° |
| C11 | C12 | N14 | 119.5° | 120.0° |
| C12 | C11 | H112 | 109.4° | 109.5° |
| C12 | C11 | H111 | 109.4° | 109.4° |
| C12 | N14 | C15 | 120.4° | 120.0° |
| C12 | N14 | H141 | 119.8° | 120.0° |
| C18 | C17 | C16 | 120.1° | 120.1° |
| C18 | C17 | H171 | 120.0° | 119.9° |
| C17 | C18 | H181 | 120.0° | 119.9° |
| N14 | C15 | C16 | 120.8° | 120.1° |
| C15 | N14 | H141 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C15 | C16 | H161 | 120.0° | 120.0° |
| C16 | C17 | H171 | 120.0° | 120.0° |
| C17 | C16 | H161 | 120.1° | 120.0° |
| H102 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.4° |
| H103 | C10 | H101 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.4° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H233 | C23 | H232 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C07 | 179.9° | 179.7° |
| C01 | C02 | C03 | C04 | 179.7° | 179.9° |
| C01 | C02 | C07 | C06 | 179.5° | 179.7° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C01 | C02 | C03 | H031 | 0.3° | 0.0° |
| C01 | C02 | C07 | H071 | 0.5° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C23 | 179.9° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.1° |
| C03 | C02 | C07 | C06 | 0.3° | 0.6° |
| C03 | C02 | C01 | H013 | 89.9° | 89.7° |
| C03 | C02 | C01 | H011 | 150.0° | 30.2° |
| C03 | C02 | C01 | H012 | 30.1° | 150.3° |
| C03 | C02 | C07 | H071 | 179.7° | 179.7° |
| C04 | C03 | C02 | C07 | 0.1° | 0.3° |
| C03 | C04 | C23 | C05 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.1° |
| C03 | C04 | C05 | H051 | 179.6° | 180.0° |
| C03 | C04 | C23 | H231 | 89.9° | 89.9° |
| C03 | C04 | C23 | H233 | 150.0° | 150.0° |
| C03 | C04 | C23 | H232 | 30.1° | 30.1° |
| C02 | C07 | C06 | H071 | 180.0° | 179.7° |
| C02 | C07 | C06 | C05 | 0.5° | 0.6° |
| C02 | C07 | C06 | C08 | 179.6° | 179.7° |
| C07 | C02 | C01 | H013 | 89.9° | 90.0° |
| C07 | C02 | C01 | H011 | 30.1° | 150.1° |
| C07 | C02 | C01 | H012 | 150.1° | 30.0° |
| C07 | C02 | C03 | H031 | 179.9° | 179.8° |
| C23 | C04 | C05 | C06 | 179.7° | 180.0° |
| C23 | C04 | C03 | H031 | 0.1° | 0.0° |
| C23 | C04 | C05 | H051 | 0.3° | 0.1° |
| C04 | C23 | H231 | H233 | 120.0° | 120.1° |
| C04 | C23 | H231 | H232 | 120.0° | 120.0° |
| C04 | C23 | H233 | H232 | 120.0° | 120.0° |
| C04 | C05 | C06 | C07 | 0.6° | 0.3° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C08 | 179.7° | 180.0° |
| C05 | C04 | C03 | H031 | 179.8° | 180.0° |
| C05 | C04 | C23 | H231 | 90.0° | 90.0° |
| C05 | C04 | C23 | H233 | 30.0° | 30.0° |
| C05 | C04 | C23 | H232 | 150.0° | 150.0° |
| C07 | C06 | C05 | C08 | 179.1° | 179.7° |
| C07 | C06 | C08 | C09 | 84.5° | 89.7° |
| C07 | C06 | C05 | H051 | 179.4° | 179.8° |
| C07 | C06 | C08 | H081 | 154.8° | 30.3° |
| C07 | C06 | C08 | H082 | 36.2° | 150.3° |
| C05 | C06 | C08 | C09 | 96.3° | 89.9° |
| C05 | C06 | C07 | H071 | 179.5° | 179.7° |
| C05 | C06 | C08 | H081 | 24.4° | 150.0° |
| C05 | C06 | C08 | H082 | 143.0° | 30.0° |
| C06 | C08 | C09 | H081 | 120.7° | 120.1° |
| C06 | C08 | C09 | H082 | 120.7° | 120.0° |
| C06 | C08 | C09 | C10 | 59.6° | 65.0° |
| C06 | C08 | C09 | C11 | 177.4° | 175.0° |
| C08 | C06 | C05 | H051 | 0.3° | 0.1° |
| C08 | C06 | C07 | H071 | 0.4° | 0.0° |
| C06 | C08 | H081 | H082 | 117.9° | 119.9° |
| C06 | C08 | C09 | H091 | 59.0° | 54.9° |
| C08 | C09 | C10 | C11 | 122.4° | 120.0° |
| C08 | C09 | C10 | H091 | 118.6° | 120.0° |
| C08 | C09 | C11 | H091 | 118.4° | 120.0° |
| C08 | C09 | C11 | C12 | 62.0° | 175.0° |
| C08 | C09 | C10 | H102 | 180.0° | 60.0° |
| C08 | C09 | C10 | H103 | 60.0° | 60.0° |
| C08 | C09 | C10 | H101 | 60.0° | 180.0° |
| C09 | C08 | H081 | H082 | 117.9° | 120.0° |
| C08 | C09 | C11 | H112 | 178.0° | 64.9° |
| C08 | C09 | C11 | H111 | 58.0° | 55.0° |
| C22 | O21 | C20 | C19 | 95.0° | 0.1° |
| C22 | O21 | C20 | C15 | 85.9° | 180.0° |
| O21 | C22 | H221 | H222 | 120.0° | 120.1° |
| O21 | C22 | H221 | H223 | 120.0° | 120.0° |
| O21 | C22 | H222 | H223 | 120.0° | 120.0° |
| O21 | C20 | C19 | C15 | 179.1° | 179.9° |
| O21 | C20 | C19 | C18 | 179.7° | 180.0° |
| O21 | C20 | C15 | N14 | 0.7° | 0.0° |
| O21 | C20 | C15 | C16 | 179.6° | 179.8° |
| C20 | O21 | C22 | H221 | 180.0° | 180.0° |
| C20 | O21 | C22 | H222 | 60.0° | 59.9° |
| C20 | O21 | C22 | H223 | 60.0° | 60.0° |
| O21 | C20 | C19 | H191 | 0.3° | 0.1° |
| C10 | C09 | C11 | H091 | 119.0° | 120.0° |
| C10 | C09 | C11 | C12 | 175.3° | 65.0° |
| C09 | C10 | H102 | H103 | 120.0° | 120.0° |
| C09 | C10 | H102 | H101 | 120.0° | 120.0° |
| C09 | C10 | H103 | H101 | 120.0° | 120.0° |
| C10 | C09 | C08 | H081 | 61.1° | 55.0° |
| C10 | C09 | C08 | H082 | 179.7° | 175.0° |
| C10 | C09 | C11 | H112 | 55.3° | 55.0° |
| C10 | C09 | C11 | H111 | 64.6° | 175.0° |
| C09 | C11 | C12 | O13 | 71.3° | 0.0° |
| C09 | C11 | C12 | H112 | 120.0° | 120.0° |
| C09 | C11 | C12 | H111 | 120.1° | 120.0° |
| C09 | C11 | C12 | N14 | 106.8° | 180.0° |
| C11 | C09 | C10 | H102 | 57.6° | 180.0° |
| C11 | C09 | C10 | H103 | 177.6° | 60.0° |
| C11 | C09 | C10 | H101 | 62.4° | 60.0° |
| C11 | C09 | C08 | H081 | 61.9° | 65.0° |
| C11 | C09 | C08 | H082 | 56.7° | 55.0° |
| C09 | C11 | H112 | H111 | 119.9° | 120.0° |
| C20 | C19 | C18 | H191 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.5° | 0.2° |
| C19 | C20 | C15 | N14 | 179.8° | 180.0° |
| C19 | C20 | C15 | C16 | 0.4° | 0.3° |
| C20 | C19 | C18 | H181 | 179.5° | 180.0° |
| C18 | C19 | C20 | C15 | 0.6° | 0.0° |
| C19 | C18 | C17 | H181 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.3° | 0.2° |
| C19 | C18 | C17 | H171 | 179.7° | 179.7° |
| C20 | C15 | N14 | C12 | 114.4° | 145.6° |
| C20 | C15 | N14 | C16 | 179.7° | 179.7° |
| C20 | C15 | C16 | C17 | 0.3° | 0.3° |
| C20 | C15 | C16 | H161 | 179.7° | 179.7° |
| C15 | C20 | C19 | H191 | 179.4° | 180.0° |
| C20 | C15 | N14 | H141 | 65.5° | 34.4° |
| O13 | C12 | C11 | N14 | 178.1° | 180.0° |
| O13 | C12 | N14 | C15 | 0.8° | 4.4° |
| O13 | C12 | C11 | H112 | 48.8° | 120.0° |
| O13 | C12 | C11 | H111 | 168.7° | 120.0° |
| O13 | C12 | N14 | H141 | 179.1° | 175.5° |
| C11 | C12 | N14 | C15 | 179.0° | 175.5° |
| C12 | C11 | C09 | H091 | 56.3° | 55.0° |
| C12 | C11 | H112 | H111 | 119.9° | 120.0° |
| C11 | C12 | N14 | H141 | 1.0° | 4.5° |
| C12 | N14 | C15 | H141 | 180.0° | 180.0° |
| C12 | N14 | C15 | C16 | 65.8° | 34.6° |
| N14 | C12 | C11 | H112 | 133.1° | 60.0° |
| N14 | C12 | C11 | H111 | 13.2° | 60.0° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C18 | C17 | C16 | H161 | 179.8° | 180.0° |
| C17 | C18 | C19 | H191 | 179.5° | 179.7° |
| N14 | C15 | C16 | C17 | 180.0° | 180.0° |
| N14 | C15 | C16 | H161 | 0.0° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| C16 | C15 | N14 | H141 | 114.2° | 145.3° |
| C16 | C17 | C18 | H181 | 179.7° | 180.0° |
| H102 | C10 | H103 | H101 | 120.0° | 119.9° |
| H102 | C10 | C09 | H091 | 61.4° | 60.0° |
| H103 | C10 | C09 | H091 | 58.6° | 180.0° |
| H101 | C10 | C09 | H091 | 178.6° | 60.0° |
| H171 | C17 | C16 | H161 | 0.2° | 0.0° |
| H171 | C17 | C18 | H181 | 0.3° | 0.1° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H081 | C08 | C09 | H091 | 179.7° | 175.0° |
| H082 | C08 | C09 | H091 | 61.7° | 65.0° |
| H091 | C09 | C11 | H112 | 63.7° | 175.0° |
| H091 | C09 | C11 | H111 | 176.4° | 65.0° |
| H181 | C18 | C19 | H191 | 0.5° | 0.1° |
| H231 | C23 | H233 | H232 | 120.0° | 120.0° |
