65M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N09 | sing | 1.46Å | 1.44Å | |
| C11 | C17 | sing | 1.51Å | 1.54Å | |
| N09 | C12 | sing | 1.46Å | 1.45Å | |
| N09 | C08 | sing | 1.35Å | 1.42Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| O10 | C08 | doub | 1.22Å | 1.19Å | |
| C08 | N07 | sing | 1.35Å | 1.43Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| N07 | C04 | sing | 1.40Å | 1.42Å | |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.36Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.37Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | S13 | sing | 1.76Å | 1.78Å | |
| N16 | S13 | sing | 1.66Å | 1.64Å | |
| S13 | O15 | doub | 1.42Å | 1.45Å | |
| S13 | O14 | doub | 1.42Å | 1.45Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | 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 | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| N16 | H162 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N09 | C11 | C17 | 107.8° | 109.5° |
| C11 | N09 | C12 | 122.2° | 120.0° |
| C11 | N09 | C08 | 117.4° | 120.0° |
| N09 | C11 | H112 | 109.9° | 109.5° |
| N09 | C11 | H111 | 109.9° | 109.5° |
| C11 | C17 | C18 | 119.6° | 120.0° |
| C11 | C17 | C22 | 121.6° | 120.0° |
| C17 | C11 | H112 | 109.9° | 109.5° |
| C17 | C11 | H111 | 109.9° | 109.5° |
| C12 | N09 | C08 | 120.4° | 120.0° |
| N09 | C12 | H121 | 109.5° | 109.5° |
| N09 | C12 | H123 | 109.5° | 109.5° |
| N09 | C12 | H122 | 109.4° | 109.5° |
| N09 | C08 | O10 | 120.2° | 120.0° |
| N09 | C08 | N07 | 115.4° | 120.0° |
| C17 | C18 | C19 | 120.6° | 120.0° |
| C18 | C17 | C22 | 118.8° | 120.0° |
| C17 | C18 | H181 | 119.7° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C19 | C18 | H181 | 119.7° | 120.0° |
| C18 | C19 | H191 | 119.9° | 120.0° |
| C17 | C22 | C21 | 120.5° | 120.0° |
| C17 | C22 | H221 | 119.8° | 120.0° |
| O10 | C08 | N07 | 124.4° | 120.0° |
| C08 | N07 | C04 | 120.9° | 120.0° |
| C08 | N07 | H071 | 119.6° | 120.0° |
| C19 | C20 | C21 | 119.6° | 120.0° |
| C19 | C20 | H201 | 120.2° | 120.0° |
| C20 | C19 | H191 | 119.9° | 120.0° |
| C22 | C21 | C20 | 120.3° | 120.0° |
| C22 | C21 | H211 | 119.9° | 120.0° |
| C21 | C22 | H221 | 119.7° | 120.0° |
| N07 | C04 | C03 | 120.9° | 120.1° |
| N07 | C04 | C05 | 118.0° | 120.1° |
| C04 | N07 | H071 | 119.5° | 120.0° |
| C21 | C20 | H201 | 120.2° | 120.0° |
| C20 | C21 | H211 | 119.8° | 120.0° |
| C03 | C04 | C05 | 121.0° | 119.8° |
| C04 | C03 | C02 | 120.2° | 119.9° |
| C04 | C03 | H031 | 119.9° | 120.0° |
| C04 | C05 | C06 | 117.5° | 120.0° |
| C04 | C05 | H051 | 121.2° | 120.0° |
| C03 | C02 | C01 | 120.2° | 120.0° |
| C03 | C02 | H021 | 119.9° | 119.9° |
| C02 | C03 | H031 | 119.9° | 120.0° |
| C05 | C06 | C01 | 122.4° | 120.0° |
| C05 | C06 | S13 | 122.9° | 120.0° |
| C06 | C05 | H051 | 121.2° | 120.0° |
| C02 | C01 | C06 | 118.6° | 120.2° |
| C02 | C01 | H011 | 120.7° | 119.9° |
| C01 | C02 | H021 | 119.9° | 120.0° |
| C01 | C06 | S13 | 114.7° | 120.0° |
| C06 | C01 | H011 | 120.7° | 119.9° |
| C06 | S13 | N16 | 108.2° | 107.2° |
| C06 | S13 | O15 | 104.8° | 106.4° |
| C06 | S13 | O14 | 105.8° | 106.4° |
| N16 | S13 | O15 | 110.5° | 106.4° |
| N16 | S13 | O14 | 110.2° | 106.4° |
| S13 | N16 | H161 | 109.5° | 120.0° |
| S13 | N16 | H162 | 109.5° | 120.0° |
| O15 | S13 | O14 | 116.7° | 123.2° |
| H112 | C11 | H111 | 109.5° | 109.4° |
| H121 | C12 | H123 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.4° |
| H123 | C12 | H122 | 109.5° | 109.5° |
| H161 | N16 | H162 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N09 | C11 | C17 | H112 | 119.7° | 120.0° |
| N09 | C11 | C17 | H111 | 119.7° | 120.1° |
| C11 | N09 | C12 | C08 | 178.0° | 180.0° |
| N09 | C11 | C17 | C18 | 120.3° | 89.7° |
| N09 | C11 | C17 | C22 | 59.2° | 90.0° |
| C11 | N09 | C08 | O10 | 2.5° | 0.0° |
| C11 | N09 | C08 | N07 | 179.2° | 180.0° |
| N09 | C11 | H112 | H111 | 120.8° | 120.0° |
| C11 | N09 | C12 | H121 | 180.0° | 90.0° |
| C11 | N09 | C12 | H123 | 60.0° | 150.0° |
| C11 | N09 | C12 | H122 | 60.0° | 30.0° |
| C17 | C11 | N09 | C12 | 96.7° | 90.0° |
| C17 | C11 | N09 | C08 | 81.4° | 90.0° |
| C11 | C17 | C18 | C22 | 179.5° | 179.7° |
| C11 | C17 | C18 | C19 | 179.9° | 179.7° |
| C11 | C17 | C22 | C21 | 180.0° | 179.9° |
| C11 | C17 | C22 | H221 | 0.0° | 0.0° |
| C17 | C11 | H112 | H111 | 120.7° | 119.9° |
| C11 | C17 | C18 | H181 | 0.1° | 0.3° |
| C12 | N09 | C08 | O10 | 179.4° | 179.9° |
| C12 | N09 | C08 | N07 | 1.1° | 0.0° |
| C12 | N09 | C11 | H112 | 23.1° | 30.0° |
| C12 | N09 | C11 | H111 | 143.6° | 149.9° |
| N09 | C12 | H121 | H123 | 120.0° | 120.1° |
| N09 | C12 | H121 | H122 | 120.0° | 120.0° |
| N09 | C12 | H123 | H122 | 120.0° | 120.0° |
| N09 | C08 | O10 | N07 | 178.2° | 179.9° |
| N09 | C08 | N07 | C04 | 177.3° | 175.3° |
| C08 | N09 | C11 | H112 | 158.9° | 150.0° |
| C08 | N09 | C11 | H111 | 38.3° | 30.0° |
| C08 | N09 | C12 | H121 | 2.0° | 90.0° |
| C08 | N09 | C12 | H123 | 122.0° | 30.0° |
| C08 | N09 | C12 | H122 | 118.0° | 150.0° |
| N09 | C08 | N07 | H071 | 2.7° | 4.7° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C18 | C17 | C22 | C21 | 0.5° | 0.3° |
| C18 | C17 | C22 | H221 | 179.5° | 179.7° |
| C18 | C17 | C11 | H112 | 0.5° | 30.3° |
| C18 | C17 | C11 | H111 | 120.0° | 150.2° |
| C17 | C18 | C19 | H191 | 179.9° | 180.0° |
| C19 | C18 | C17 | C22 | 0.5° | 0.0° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.4° |
| C18 | C19 | C20 | H201 | 179.7° | 179.7° |
| C17 | C22 | C21 | H221 | 180.0° | 179.9° |
| C17 | C22 | C21 | C20 | 0.0° | 0.5° |
| C17 | C22 | C21 | H211 | 180.0° | 179.4° |
| C22 | C17 | C11 | H112 | 179.0° | 150.0° |
| C22 | C17 | C11 | H111 | 60.5° | 30.1° |
| C22 | C17 | C18 | H181 | 179.4° | 180.0° |
| O10 | C08 | N07 | C04 | 4.4° | 4.8° |
| O10 | C08 | N07 | H071 | 175.6° | 175.3° |
| C08 | N07 | C04 | H071 | 180.0° | 179.9° |
| C08 | N07 | C04 | C03 | 5.9° | 35.2° |
| C08 | N07 | C04 | C05 | 178.9° | 144.9° |
| C19 | C20 | C21 | C22 | 0.4° | 0.6° |
| C19 | C20 | C21 | H201 | 180.0° | 179.3° |
| C19 | C20 | C21 | H211 | 179.6° | 179.3° |
| C20 | C19 | C18 | H181 | 179.8° | 179.9° |
| C22 | C21 | C20 | H211 | 180.0° | 179.9° |
| C22 | C21 | C20 | H201 | 179.6° | 180.0° |
| N07 | C04 | C03 | C05 | 175.0° | 180.0° |
| N07 | C04 | C03 | C02 | 177.4° | 180.0° |
| N07 | C04 | C05 | C06 | 177.2° | 179.7° |
| N07 | C04 | C03 | H031 | 2.6° | 0.1° |
| N07 | C04 | C05 | H051 | 2.8° | 0.0° |
| C20 | C21 | C22 | H221 | 180.0° | 179.4° |
| C21 | C20 | C19 | H191 | 179.7° | 179.8° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 2.0° | 0.2° |
| C04 | C03 | C02 | C01 | 1.8° | 0.0° |
| C04 | C03 | C02 | H021 | 178.1° | 180.0° |
| C03 | C04 | C05 | H051 | 177.9° | 180.0° |
| C03 | C04 | N07 | H071 | 174.1° | 144.9° |
| C05 | C04 | C03 | C02 | 2.3° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.8° |
| C04 | C05 | C06 | C01 | 1.3° | 0.5° |
| C04 | C05 | C06 | S13 | 179.2° | 180.0° |
| C05 | C04 | C03 | H031 | 177.7° | 179.9° |
| C05 | C04 | N07 | H071 | 1.1° | 35.1° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 1.1° | 0.3° |
| C03 | C02 | C01 | H011 | 178.9° | 180.0° |
| C05 | C06 | C01 | C02 | 0.9° | 0.5° |
| C05 | C06 | C01 | S13 | 178.0° | 179.5° |
| C05 | C06 | S13 | N16 | 30.5° | 90.0° |
| C05 | C06 | S13 | O15 | 148.5° | 23.5° |
| C05 | C06 | S13 | O14 | 87.6° | 156.5° |
| C05 | C06 | C01 | H011 | 179.2° | 179.8° |
| C02 | C01 | C06 | H011 | 180.0° | 179.7° |
| C02 | C01 | C06 | S13 | 178.9° | 180.0° |
| C01 | C02 | C03 | H031 | 178.2° | 179.9° |
| C01 | C06 | S13 | N16 | 151.5° | 90.5° |
| C01 | C06 | S13 | O15 | 33.5° | 155.9° |
| C01 | C06 | S13 | O14 | 90.5° | 23.0° |
| C06 | C01 | C02 | H021 | 178.9° | 179.7° |
| C01 | C06 | C05 | H051 | 178.7° | 179.7° |
| C06 | S13 | N16 | O15 | 114.2° | 113.5° |
| C06 | S13 | N16 | O14 | 115.3° | 113.5° |
| C06 | S13 | O15 | O14 | 116.7° | 122.9° |
| S13 | C06 | C01 | H011 | 1.1° | 0.3° |
| S13 | C06 | C05 | H051 | 0.8° | 0.2° |
| C06 | S13 | N16 | H161 | 180.0° | 150.0° |
| C06 | S13 | N16 | H162 | 60.0° | 30.0° |
| N16 | S13 | O15 | O14 | 126.9° | 123.0° |
| S13 | N16 | H161 | H162 | 120.0° | 180.0° |
| O15 | S13 | N16 | H161 | 65.8° | 96.4° |
| O15 | S13 | N16 | H162 | 54.2° | 83.5° |
| O14 | S13 | N16 | H161 | 64.7° | 36.5° |
| O14 | S13 | N16 | H162 | 175.3° | 143.5° |
| H201 | C20 | C21 | H211 | 0.4° | 0.1° |
| H201 | C20 | C19 | H191 | 0.3° | 0.4° |
| H211 | C21 | C22 | H221 | 0.0° | 0.7° |
| H011 | C01 | C02 | H021 | 1.1° | 0.0° |
| H021 | C02 | C03 | H031 | 1.9° | 0.1° |
| H121 | C12 | H123 | H122 | 120.0° | 119.9° |
| H181 | C18 | C19 | H191 | 0.2° | 0.0° |
