A1JLM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.26Å | |
| C02 | O03 | sing | 1.35Å | 1.26Å | |
| C02 | C04 | sing | 1.47Å | 1.53Å | |
| C04 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | N07 | sing | 1.40Å | 1.45Å | |
| C06 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| N07 | C08 | sing | 1.35Å | 1.46Å | |
| C08 | N10 | sing | 1.35Å | 1.45Å | |
| C08 | O09 | doub | 1.22Å | 1.19Å | |
| N10 | C11 | sing | 1.46Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.40Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| O22 | H221 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 120.1° | 120.0° |
| O01 | C02 | C04 | 119.8° | 120.0° |
| O03 | C02 | C04 | 120.1° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
| C02 | C04 | C21 | 119.5° | 120.2° |
| C02 | C04 | C05 | 120.2° | 120.2° |
| C21 | C04 | C05 | 120.2° | 119.6° |
| C04 | C21 | C20 | 120.1° | 119.9° |
| C04 | C21 | O22 | 120.1° | 120.1° |
| C04 | C05 | C06 | 119.8° | 119.8° |
| C04 | C05 | H051 | 120.1° | 120.1° |
| C05 | C06 | N07 | 122.4° | 119.9° |
| C05 | C06 | C19 | 119.6° | 120.1° |
| C06 | C05 | H051 | 120.1° | 120.1° |
| N07 | C06 | C19 | 118.0° | 119.9° |
| C06 | N07 | C08 | 124.5° | 120.0° |
| C06 | N07 | H071 | 117.8° | 120.0° |
| C06 | C19 | C20 | 120.7° | 120.3° |
| C06 | C19 | H191 | 119.6° | 119.8° |
| N07 | C08 | N10 | 118.1° | 120.0° |
| N07 | C08 | O09 | 121.9° | 120.0° |
| C08 | N07 | H071 | 117.8° | 120.0° |
| N10 | C08 | O09 | 120.0° | 120.0° |
| C08 | N10 | C11 | 121.2° | 120.0° |
| C08 | N10 | H101 | 119.4° | 119.9° |
| N10 | C11 | C12 | 107.2° | 109.4° |
| N10 | C11 | H111 | 110.0° | 109.5° |
| N10 | C11 | H112 | 110.1° | 109.5° |
| C11 | N10 | H101 | 119.4° | 120.1° |
| C11 | C12 | C13 | 111.1° | 109.5° |
| C12 | C11 | H111 | 110.0° | 109.5° |
| C12 | C11 | H112 | 110.1° | 109.5° |
| C11 | C12 | H121 | 109.1° | 109.5° |
| C11 | C12 | H122 | 109.1° | 109.5° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | C18 | 120.2° | 120.0° |
| C13 | C12 | H121 | 109.0° | 109.4° |
| C13 | C12 | H122 | 109.1° | 109.5° |
| C14 | C13 | C18 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.4° | 120.0° |
| C13 | C14 | H141 | 119.8° | 120.0° |
| C13 | C18 | C17 | 119.9° | 120.0° |
| C13 | C18 | H181 | 120.0° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C14 | C15 | H151 | 120.0° | 120.0° |
| C15 | C14 | H141 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C16 | C15 | H151 | 120.1° | 120.0° |
| C15 | C16 | H161 | 120.1° | 120.1° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C16 | C17 | H171 | 119.9° | 120.0° |
| C17 | C16 | H161 | 120.1° | 120.0° |
| C18 | C17 | H171 | 119.8° | 120.0° |
| C17 | C18 | H181 | 120.0° | 120.0° |
| C19 | C20 | C21 | 119.6° | 120.2° |
| C19 | C20 | H201 | 120.2° | 119.9° |
| C20 | C19 | H191 | 119.7° | 119.9° |
| C20 | C21 | O22 | 119.8° | 120.1° |
| C21 | C20 | H201 | 120.2° | 119.9° |
| C21 | O22 | H221 | 109.5° | 114.0° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 179.4° | 179.9° |
| O01 | C02 | C04 | C21 | 163.7° | 0.1° |
| O01 | C02 | C04 | C05 | 16.0° | 180.0° |
| O01 | C02 | O03 | H1 | 0.0° | 0.0° |
| O03 | C02 | C04 | C21 | 15.7° | 180.0° |
| O03 | C02 | C04 | C05 | 164.6° | 0.1° |
| C02 | C04 | C21 | C05 | 179.7° | 180.0° |
| C02 | C04 | C05 | C06 | 179.5° | 180.0° |
| C02 | C04 | C21 | C20 | 179.8° | 180.0° |
| C02 | C04 | C21 | O22 | 0.6° | 0.1° |
| C02 | C04 | C05 | H051 | 0.4° | 0.1° |
| C04 | C02 | O03 | H1 | 179.4° | 180.0° |
| C21 | C04 | C05 | C06 | 0.2° | 0.0° |
| C04 | C21 | C20 | C19 | 0.2° | 0.3° |
| C04 | C21 | C20 | O22 | 179.6° | 179.9° |
| C04 | C21 | C20 | H201 | 179.8° | 180.0° |
| C21 | C04 | C05 | H051 | 179.8° | 180.0° |
| C04 | C21 | O22 | H221 | 180.0° | 90.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | N07 | 179.9° | 180.0° |
| C04 | C05 | C06 | C19 | 0.3° | 0.3° |
| C05 | C04 | C21 | C20 | 0.1° | 0.0° |
| C05 | C04 | C21 | O22 | 179.7° | 180.0° |
| C05 | C06 | N07 | C19 | 179.8° | 179.6° |
| C05 | C06 | N07 | C08 | 41.8° | 146.7° |
| C05 | C06 | C19 | C20 | 0.1° | 0.6° |
| C05 | C06 | C19 | H191 | 179.9° | 179.9° |
| C05 | C06 | N07 | H071 | 138.2° | 33.2° |
| C06 | N07 | C08 | H071 | 180.0° | 180.0° |
| C06 | N07 | C08 | N10 | 179.2° | 174.7° |
| C06 | N07 | C08 | O09 | 0.9° | 5.3° |
| N07 | C06 | C19 | C20 | 180.0° | 179.7° |
| N07 | C06 | C05 | H051 | 0.1° | 0.1° |
| N07 | C06 | C19 | H191 | 0.0° | 0.3° |
| C19 | C06 | N07 | C08 | 138.3° | 33.6° |
| C06 | C19 | C20 | H191 | 180.0° | 179.4° |
| C06 | C19 | C20 | C21 | 0.1° | 0.6° |
| C06 | C19 | C20 | H201 | 179.9° | 179.7° |
| C19 | C06 | C05 | H051 | 179.7° | 179.7° |
| C19 | C06 | N07 | H071 | 41.7° | 146.4° |
| N07 | C08 | N10 | O09 | 179.9° | 180.0° |
| N07 | C08 | N10 | C11 | 179.3° | 180.0° |
| N07 | C08 | N10 | H101 | 0.7° | 0.0° |
| C08 | N10 | C11 | H101 | 180.0° | 180.0° |
| C08 | N10 | C11 | C12 | 105.8° | 180.0° |
| C08 | N10 | C11 | H111 | 134.6° | 60.0° |
| C08 | N10 | C11 | H112 | 13.9° | 60.0° |
| N10 | C08 | N07 | H071 | 0.8° | 5.3° |
| O09 | C08 | N10 | C11 | 0.6° | 0.0° |
| O09 | C08 | N07 | H071 | 179.1° | 174.6° |
| O09 | C08 | N10 | H101 | 179.4° | 180.0° |
| N10 | C11 | C12 | H111 | 119.6° | 120.0° |
| N10 | C11 | C12 | H112 | 119.7° | 120.0° |
| N10 | C11 | C12 | C13 | 160.5° | 180.0° |
| N10 | C11 | H111 | H112 | 121.1° | 120.0° |
| N10 | C11 | C12 | H121 | 79.2° | 60.0° |
| N10 | C11 | C12 | H122 | 40.3° | 60.0° |
| C11 | C12 | C13 | H121 | 120.3° | 120.0° |
| C11 | C12 | C13 | H122 | 120.3° | 120.0° |
| C11 | C12 | C13 | C14 | 97.6° | 90.0° |
| C11 | C12 | C13 | C18 | 83.2° | 90.2° |
| C12 | C11 | H111 | H112 | 121.1° | 120.0° |
| C11 | C12 | H121 | H122 | 119.2° | 120.0° |
| C12 | C11 | N10 | H101 | 74.2° | 0.0° |
| C12 | C13 | C14 | C18 | 179.2° | 179.8° |
| C12 | C13 | C14 | C15 | 179.6° | 179.7° |
| C12 | C13 | C18 | C17 | 179.2° | 179.7° |
| C13 | C12 | C11 | H111 | 40.9° | 60.1° |
| C13 | C12 | C11 | H112 | 79.8° | 60.0° |
| C13 | C12 | H121 | H122 | 119.2° | 120.0° |
| C12 | C13 | C14 | H141 | 0.4° | 0.3° |
| C12 | C13 | C18 | H181 | 0.8° | 0.2° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.0° |
| C13 | C14 | C15 | H151 | 179.2° | 179.9° |
| C14 | C13 | C12 | H121 | 142.1° | 150.0° |
| C14 | C13 | C12 | H122 | 22.7° | 30.0° |
| C14 | C13 | C18 | H181 | 180.0° | 180.0° |
| C18 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C18 | C17 | C16 | 0.0° | 0.0° |
| C13 | C18 | C17 | H181 | 180.0° | 179.9° |
| C13 | C18 | C17 | H171 | 180.0° | 179.9° |
| C18 | C13 | C12 | H121 | 37.1° | 29.7° |
| C18 | C13 | C12 | H122 | 156.6° | 149.7° |
| C18 | C13 | C14 | H141 | 179.7° | 179.9° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.8° | 0.1° |
| C14 | C15 | C16 | H161 | 179.2° | 179.9° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.4° | 0.1° |
| C15 | C16 | C17 | H171 | 179.6° | 180.0° |
| C16 | C15 | C14 | H141 | 179.2° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C17 | C16 | C15 | H151 | 179.1° | 180.0° |
| C16 | C17 | C18 | H181 | 180.0° | 179.9° |
| C18 | C17 | C16 | H161 | 179.6° | 179.9° |
| C19 | C20 | C21 | H201 | 180.0° | 179.6° |
| C19 | C20 | C21 | O22 | 179.8° | 179.7° |
| C21 | C20 | C19 | H191 | 179.9° | 180.0° |
| C20 | C21 | O22 | H221 | 0.4° | 90.1° |
| O22 | C21 | C20 | H201 | 0.2° | 0.1° |
| H151 | C15 | C14 | H141 | 0.8° | 0.1° |
| H151 | C15 | C16 | H161 | 0.8° | 0.0° |
| H171 | C17 | C16 | H161 | 0.4° | 0.1° |
| H171 | C17 | C18 | H181 | 0.0° | 0.0° |
| H201 | C20 | C19 | H191 | 0.1° | 0.3° |
| H111 | C11 | C12 | H121 | 161.2° | 180.0° |
| H111 | C11 | C12 | H122 | 79.4° | 60.0° |
| H111 | C11 | N10 | H101 | 45.4° | 119.9° |
| H112 | C11 | C12 | H121 | 40.4° | 60.0° |
| H112 | C11 | C12 | H122 | 159.9° | 180.0° |
| H112 | C11 | N10 | H101 | 166.1° | 120.0° |
