A1MBI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | N01 | doub | 0.00Å | 1.22Å | |
| N03 | N02 | doub | 0.00Å | 1.21Å | |
| C04 | N03 | sing | 0.00Å | 1.45Å | |
| C05 | C04 | sing | 0.00Å | 1.62Å | |
| S06 | C05 | sing | 0.00Å | 1.72Å | |
| C07 | S06 | sing | 0.00Å | 1.78Å | |
| O10 | C09 | sing | 0.00Å | 1.26Å | |
| C09 | C08 | sing | 0.00Å | 1.87Å | |
| O11 | C08 | sing | 0.00Å | 1.28Å | |
| C08 | C07 | sing | 0.00Å | 1.39Å | |
| N12 | C07 | sing | 0.00Å | 1.54Å | |
| C13 | N12 | sing | 0.00Å | 1.32Å | Aromatic |
| C14 | C13 | doub | 0.00Å | 1.39Å | Aromatic |
| C16 | C15 | trip | 0.00Å | 1.19Å | |
| C15 | C14 | sing | 0.00Å | 1.53Å | |
| C17 | C14 | sing | 0.00Å | 1.42Å | Aromatic |
| C18 | C17 | doub | 0.00Å | 1.37Å | Aromatic |
| N19 | C18 | sing | 0.00Å | 1.36Å | Aromatic |
| C20 | N19 | doub | 0.00Å | 1.32Å | Aromatic |
| N21 | C20 | sing | 0.00Å | 1.33Å | Aromatic |
| C22 | N21 | doub | 0.00Å | 1.33Å | Aromatic |
| N23 | C22 | sing | 0.00Å | 1.45Å | |
| C05 | C09 | sing | 0.00Å | 1.43Å | |
| N12 | C18 | sing | 0.00Å | 1.36Å | Aromatic |
| C17 | C22 | sing | 0.00Å | 1.42Å | Aromatic |
| C13 | H131 | sing | 0.00Å | 1.08Å | |
| C04 | H041 | sing | 0.00Å | 1.10Å | |
| C04 | H042 | sing | 0.00Å | 1.10Å | |
| C05 | H051 | sing | 0.00Å | 1.10Å | |
| C07 | H071 | sing | 0.00Å | 1.10Å | |
| C08 | H081 | sing | 0.00Å | 1.10Å | |
| C09 | H091 | sing | 0.00Å | 1.10Å | |
| C16 | H161 | sing | 0.00Å | 1.06Å | |
| C20 | H201 | sing | 0.00Å | 1.08Å | |
| N01 | H011 | sing | 0.00Å | 1.00Å | |
| N23 | H231 | sing | 0.00Å | 1.00Å | |
| N23 | H232 | sing | 0.00Å | 1.00Å | |
| O10 | H101 | sing | 0.00Å | 0.95Å | |
| O11 | H111 | sing | 0.00Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | N02 | N03 | 119.3° | 90.0° |
| N02 | N01 | H011 | 112.0° | 90.0° |
| N02 | N03 | C04 | 120.6° | 90.0° |
| N03 | C04 | C05 | 110.7° | 90.0° |
| N03 | C04 | H041 | 109.2° | 90.0° |
| N03 | C04 | H042 | 109.2° | 90.0° |
| C04 | C05 | S06 | 109.4° | 90.0° |
| C04 | C05 | C09 | 111.3° | 90.0° |
| C05 | C04 | H041 | 109.1° | 90.0° |
| C05 | C04 | H042 | 109.2° | 90.0° |
| C04 | C05 | H051 | 109.6° | 90.0° |
| C05 | S06 | C07 | 105.1° | 90.0° |
| S06 | C05 | C09 | 105.6° | 90.0° |
| S06 | C05 | H051 | 108.4° | 90.0° |
| S06 | C07 | C08 | 105.1° | 90.0° |
| S06 | C07 | N12 | 110.7° | 90.0° |
| S06 | C07 | H071 | 107.9° | 90.0° |
| O10 | C09 | C08 | 110.4° | 90.0° |
| O10 | C09 | C05 | 109.8° | 90.0° |
| O10 | C09 | H091 | 113.7° | 90.0° |
| C09 | O10 | H101 | 109.5° | 90.0° |
| C09 | C08 | O11 | 110.2° | 90.0° |
| C09 | C08 | C07 | 105.0° | 90.0° |
| C08 | C09 | C05 | 106.1° | 90.0° |
| C09 | C08 | H081 | 105.8° | 90.0° |
| C08 | C09 | H091 | 105.7° | 90.0° |
| O11 | C08 | C07 | 110.5° | 90.0° |
| O11 | C08 | H081 | 113.4° | 90.0° |
| C08 | O11 | H111 | 109.5° | 90.0° |
| C08 | C07 | N12 | 109.1° | 90.0° |
| C08 | C07 | H071 | 113.1° | 90.0° |
| C07 | C08 | H081 | 111.5° | 90.0° |
| C07 | N12 | C13 | 125.0° | 90.0° |
| C07 | N12 | C18 | 125.0° | 90.0° |
| N12 | C07 | H071 | 110.8° | 90.0° |
| N12 | C13 | C14 | 108.3° | 90.0° |
| C13 | N12 | C18 | 110.0° | 90.0° |
| N12 | C13 | H131 | 125.8° | 90.0° |
| C13 | C14 | C15 | 126.7° | 90.0° |
| C13 | C14 | C17 | 106.9° | 90.0° |
| C14 | C13 | H131 | 125.9° | 90.0° |
| C16 | C15 | C14 | 179.9° | 90.0° |
| C15 | C16 | H161 | 180.0° | 90.0° |
| C15 | C14 | C17 | 126.4° | 90.0° |
| C14 | C17 | C18 | 105.9° | 90.0° |
| C14 | C17 | C22 | 135.9° | 90.0° |
| C17 | C18 | N19 | 119.4° | 90.0° |
| C17 | C18 | N12 | 108.9° | 90.0° |
| C18 | C17 | C22 | 118.2° | 90.0° |
| C18 | N19 | C20 | 120.4° | 90.0° |
| N19 | C18 | N12 | 131.7° | 90.0° |
| N19 | C20 | N21 | 122.1° | 90.0° |
| N19 | C20 | H201 | 118.9° | 90.0° |
| C20 | N21 | C22 | 120.3° | 90.0° |
| N21 | C20 | H201 | 119.0° | 90.0° |
| N21 | C22 | N23 | 120.3° | 90.0° |
| N21 | C22 | C17 | 119.6° | 90.0° |
| N23 | C22 | C17 | 120.1° | 90.0° |
| C22 | N23 | H231 | 109.5° | 90.0° |
| C22 | N23 | H232 | 109.5° | 90.0° |
| C09 | C05 | H051 | 112.4° | 90.0° |
| C05 | C09 | H091 | 110.7° | 90.0° |
| H041 | C04 | H042 | 109.5° | 90.0° |
| H231 | N23 | H232 | 109.4° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | N02 | N03 | C04 | 179.9° | 90.0° |
| N02 | N03 | C04 | C05 | 50.3° | 90.0° |
| N02 | N03 | C04 | H041 | 69.8° | 90.0° |
| N02 | N03 | C04 | H042 | 170.5° | 90.0° |
| N03 | N02 | N01 | H011 | 0.0° | 90.0° |
| N03 | C04 | C05 | H041 | 120.2° | 90.0° |
| N03 | C04 | C05 | H042 | 120.2° | 90.0° |
| N03 | C04 | C05 | S06 | 164.7° | 90.0° |
| N03 | C04 | C05 | C09 | 48.3° | 90.0° |
| N03 | C04 | H041 | H042 | 119.4° | 90.0° |
| N03 | C04 | C05 | H051 | 76.6° | 90.0° |
| C04 | C05 | S06 | C09 | 119.8° | 90.0° |
| C04 | C05 | S06 | H051 | 119.5° | 90.0° |
| C04 | C05 | S06 | C07 | 127.4° | 90.0° |
| C04 | C05 | C09 | O10 | 97.8° | 90.0° |
| C04 | C05 | C09 | C08 | 142.8° | 90.0° |
| C04 | C05 | C09 | H051 | 123.4° | 90.0° |
| C05 | C04 | H041 | H042 | 119.4° | 90.0° |
| C04 | C05 | C09 | H091 | 28.6° | 90.0° |
| S06 | C05 | C09 | O10 | 143.5° | 90.0° |
| S06 | C05 | C09 | C08 | 24.2° | 90.0° |
| C05 | S06 | C07 | C08 | 18.4° | 90.0° |
| C05 | S06 | C07 | N12 | 99.2° | 90.0° |
| S06 | C05 | C09 | H051 | 118.0° | 90.0° |
| S06 | C05 | C04 | H041 | 75.2° | 90.0° |
| S06 | C05 | C04 | H042 | 44.5° | 90.0° |
| C05 | S06 | C07 | H071 | 139.4° | 90.0° |
| S06 | C05 | C09 | H091 | 90.0° | 90.0° |
| S06 | C07 | C08 | C09 | 30.9° | 90.0° |
| S06 | C07 | C08 | O11 | 87.9° | 90.0° |
| S06 | C07 | C08 | N12 | 118.7° | 90.0° |
| S06 | C07 | C08 | H071 | 117.5° | 90.0° |
| S06 | C07 | N12 | H071 | 119.7° | 90.0° |
| S06 | C07 | N12 | C13 | 30.4° | 90.0° |
| C07 | S06 | C05 | C09 | 7.6° | 90.0° |
| S06 | C07 | N12 | C18 | 150.3° | 90.0° |
| C07 | S06 | C05 | H051 | 113.1° | 90.0° |
| S06 | C07 | C08 | H081 | 145.0° | 90.0° |
| O10 | C09 | C08 | C05 | 119.0° | 90.0° |
| O10 | C09 | C08 | H091 | 123.4° | 90.0° |
| O10 | C09 | C08 | O11 | 39.0° | 90.0° |
| O10 | C09 | C08 | C07 | 158.0° | 90.0° |
| O10 | C09 | C05 | H091 | 126.4° | 90.0° |
| O10 | C09 | C05 | H051 | 25.5° | 90.0° |
| O10 | C09 | C08 | H081 | 84.0° | 90.0° |
| C09 | C08 | O11 | C07 | 115.6° | 90.0° |
| C09 | C08 | O11 | H081 | 118.4° | 90.0° |
| C09 | C08 | C07 | H081 | 114.1° | 90.0° |
| C09 | C08 | C07 | N12 | 87.8° | 90.0° |
| C08 | C09 | C05 | H091 | 114.2° | 90.0° |
| C08 | C09 | C05 | H051 | 93.8° | 90.0° |
| C09 | C08 | C07 | H071 | 148.4° | 90.0° |
| C08 | C09 | O10 | H101 | 180.0° | 90.0° |
| C09 | C08 | O11 | H111 | 180.0° | 90.0° |
| O11 | C08 | C07 | H081 | 127.1° | 90.0° |
| O11 | C08 | C07 | N12 | 153.4° | 90.0° |
| O11 | C08 | C09 | C05 | 80.0° | 90.0° |
| O11 | C08 | C07 | H071 | 29.6° | 90.0° |
| O11 | C08 | C09 | H091 | 162.4° | 90.0° |
| C08 | C07 | N12 | H071 | 125.2° | 90.0° |
| C08 | C07 | N12 | C13 | 84.7° | 90.0° |
| C07 | C08 | C09 | C05 | 39.0° | 90.0° |
| C08 | C07 | N12 | C18 | 94.6° | 90.0° |
| C07 | C08 | C09 | H091 | 78.6° | 90.0° |
| C07 | C08 | O11 | H111 | 64.4° | 90.0° |
| C07 | N12 | C13 | C18 | 179.4° | 90.0° |
| C07 | N12 | C13 | C14 | 179.8° | 90.0° |
| C07 | N12 | C18 | C17 | 179.8° | 90.0° |
| C07 | N12 | C18 | N19 | 0.5° | 90.0° |
| C07 | N12 | C13 | H131 | 0.2° | 90.0° |
| N12 | C07 | C08 | H081 | 26.3° | 90.0° |
| N12 | C13 | C14 | H131 | 180.0° | 90.0° |
| N12 | C13 | C14 | C15 | 179.8° | 90.0° |
| N12 | C13 | C14 | C17 | 0.2° | 90.0° |
| C13 | N12 | C18 | C17 | 0.4° | 90.0° |
| C13 | N12 | C18 | N19 | 179.9° | 90.0° |
| C13 | N12 | C07 | H071 | 150.1° | 90.0° |
| C13 | C14 | C15 | C16 | 139.6° | 90.0° |
| C13 | C14 | C15 | C17 | 180.0° | 90.0° |
| C13 | C14 | C17 | C18 | 0.0° | 90.0° |
| C14 | C13 | N12 | C18 | 0.4° | 90.0° |
| C13 | C14 | C17 | C22 | 180.0° | 90.0° |
| C16 | C15 | C14 | C17 | 40.4° | 90.0° |
| C15 | C14 | C17 | C18 | 180.0° | 90.0° |
| C15 | C14 | C17 | C22 | 0.0° | 90.0° |
| C15 | C14 | C13 | H131 | 0.2° | 90.0° |
| C14 | C15 | C16 | H161 | 65.5° | 90.0° |
| C14 | C17 | C18 | C22 | 180.0° | 90.0° |
| C14 | C17 | C18 | N19 | 180.0° | 90.0° |
| C14 | C17 | C22 | N21 | 179.9° | 90.0° |
| C14 | C17 | C22 | N23 | 0.0° | 90.0° |
| C14 | C17 | C18 | N12 | 0.2° | 90.0° |
| C17 | C14 | C13 | H131 | 179.8° | 90.0° |
| C17 | C18 | N19 | N12 | 179.7° | 90.0° |
| C17 | C18 | N19 | C20 | 0.0° | 90.0° |
| C18 | C17 | C22 | N21 | 0.0° | 90.0° |
| C18 | C17 | C22 | N23 | 180.0° | 90.0° |
| C18 | N19 | C20 | N21 | 0.0° | 90.0° |
| N19 | C18 | C17 | C22 | 0.0° | 90.0° |
| C18 | N19 | C20 | H201 | 180.0° | 90.0° |
| N19 | C20 | N21 | H201 | 180.0° | 90.0° |
| N19 | C20 | N21 | C22 | 0.0° | 90.0° |
| C20 | N19 | C18 | N12 | 179.7° | 90.0° |
| C20 | N21 | C22 | N23 | 180.0° | 90.0° |
| C20 | N21 | C22 | C17 | 0.0° | 90.0° |
| N21 | C22 | N23 | C17 | 180.0° | 90.0° |
| C22 | N21 | C20 | H201 | 180.0° | 90.0° |
| N21 | C22 | N23 | H231 | 0.0° | 90.0° |
| N21 | C22 | N23 | H232 | 120.0° | 90.0° |
| C22 | N23 | H231 | H232 | 120.0° | 90.0° |
| C09 | C05 | C04 | H041 | 168.5° | 90.0° |
| C09 | C05 | C04 | H042 | 71.9° | 90.0° |
| C05 | C09 | C08 | H081 | 157.0° | 90.0° |
| C05 | C09 | O10 | H101 | 63.3° | 90.0° |
| N12 | C18 | C17 | C22 | 179.8° | 90.0° |
| C18 | N12 | C13 | H131 | 179.6° | 90.0° |
| C18 | N12 | C07 | H071 | 30.6° | 90.0° |
| C17 | C22 | N23 | H231 | 180.0° | 90.0° |
| C17 | C22 | N23 | H232 | 60.0° | 90.0° |
| H041 | C04 | C05 | H051 | 43.6° | 90.0° |
| H042 | C04 | C05 | H051 | 163.2° | 90.0° |
| H051 | C05 | C09 | H091 | 152.0° | 90.0° |
| H071 | C07 | C08 | H081 | 97.5° | 90.0° |
| H081 | C08 | C09 | H091 | 39.4° | 90.0° |
| H081 | C08 | O11 | H111 | 61.6° | 90.0° |
| H091 | C09 | O10 | H101 | 61.4° | 90.0° |






