A1IBV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C05 | sing | 1.51Å | 1.51Å | |
| C05 | C16 | sing | 1.41Å | 1.45Å | |
| C05 | C06 | doub | 1.36Å | 1.35Å | |
| C06 | C08 | sing | 1.41Å | 1.43Å | |
| C08 | C09 | doub | 1.38Å | 1.36Å | |
| C09 | N11 | sing | 1.35Å | 1.37Å | |
| N11 | C12 | sing | 1.46Å | 1.46Å | |
| N11 | C16 | sing | 1.35Å | 1.40Å | |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| C08 | C18 | sing | 1.48Å | 1.45Å | |
| C18 | N24 | sing | 1.36Å | 1.37Å | Aromatic |
| C18 | N19 | doub | 1.31Å | 1.33Å | Aromatic |
| N19 | C20 | sing | 1.34Å | 1.34Å | Aromatic |
| C20 | CL21 | sing | 1.74Å | 1.73Å | |
| C20 | C22 | doub | 1.35Å | 1.34Å | Aromatic |
| C22 | N24 | sing | 1.37Å | 1.36Å | Aromatic |
| N24 | C25 | sing | 1.47Å | 1.47Å | |
| C25 | C28 | sing | 1.51Å | 1.51Å | |
| C28 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C33 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H03 | sing | 1.09Å | 1.10Å | |
| C01 | H04 | sing | 1.09Å | 1.10Å | |
| C06 | H07 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | H38 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C05 | C16 | 118.0° | 120.3° |
| C01 | C05 | C06 | 122.4° | 120.3° |
| C05 | C01 | H02 | 109.5° | 109.5° |
| C05 | C01 | H03 | 109.5° | 109.5° |
| C05 | C01 | H04 | 109.4° | 109.5° |
| C16 | C05 | C06 | 119.6° | 119.5° |
| C05 | C16 | N11 | 116.6° | 120.5° |
| C05 | C16 | O17 | 124.1° | 119.8° |
| C05 | C06 | C08 | 122.1° | 119.1° |
| C05 | C06 | H07 | 119.0° | 120.5° |
| C06 | C08 | C09 | 117.5° | 119.5° |
| C06 | C08 | C18 | 121.6° | 120.2° |
| C08 | C06 | H07 | 119.0° | 120.5° |
| C08 | C09 | N11 | 122.3° | 120.4° |
| C09 | C08 | C18 | 120.9° | 120.2° |
| C08 | C09 | H10 | 118.8° | 119.8° |
| C09 | N11 | C12 | 120.6° | 119.5° |
| C09 | N11 | C16 | 121.9° | 120.9° |
| N11 | C09 | H10 | 118.9° | 119.8° |
| C12 | N11 | C16 | 117.5° | 119.5° |
| N11 | C12 | H13 | 109.5° | 109.5° |
| N11 | C12 | H14 | 109.5° | 109.5° |
| N11 | C12 | H15 | 109.5° | 109.5° |
| N11 | C16 | O17 | 119.3° | 119.7° |
| C08 | C18 | N24 | 126.2° | 125.8° |
| C08 | C18 | N19 | 122.8° | 125.9° |
| N24 | C18 | N19 | 111.0° | 108.3° |
| C18 | N24 | C22 | 106.1° | 107.0° |
| C18 | N24 | C25 | 129.9° | 126.5° |
| C18 | N19 | C20 | 104.6° | 109.3° |
| N19 | C20 | CL21 | 119.3° | 125.8° |
| N19 | C20 | C22 | 112.2° | 108.4° |
| CL21 | C20 | C22 | 128.4° | 125.8° |
| C20 | C22 | N24 | 106.1° | 107.0° |
| C20 | C22 | H23 | 126.9° | 126.5° |
| C22 | N24 | C25 | 124.1° | 126.5° |
| N24 | C22 | H23 | 126.9° | 126.5° |
| N24 | C25 | C28 | 113.2° | 109.5° |
| N24 | C25 | H27 | 108.5° | 109.4° |
| N24 | C25 | H26 | 108.5° | 109.5° |
| C25 | C28 | C37 | 121.2° | 120.0° |
| C25 | C28 | C29 | 120.4° | 120.0° |
| C28 | C25 | H27 | 108.5° | 109.5° |
| C28 | C25 | H26 | 108.5° | 109.5° |
| C37 | C28 | C29 | 118.4° | 120.0° |
| C28 | C37 | C35 | 120.8° | 120.1° |
| C28 | C37 | H38 | 119.6° | 119.9° |
| C28 | C29 | C31 | 120.7° | 120.0° |
| C28 | C29 | H30 | 119.6° | 120.0° |
| C29 | C31 | C33 | 120.2° | 119.9° |
| C31 | C29 | H30 | 119.7° | 119.9° |
| C29 | C31 | H32 | 119.9° | 120.0° |
| C31 | C33 | C35 | 119.6° | 120.0° |
| C33 | C31 | H32 | 119.9° | 120.0° |
| C31 | C33 | H34 | 120.2° | 120.0° |
| C33 | C35 | C37 | 120.2° | 120.0° |
| C35 | C33 | H34 | 120.2° | 120.0° |
| C33 | C35 | H36 | 119.9° | 120.0° |
| C37 | C35 | H36 | 119.9° | 120.1° |
| C35 | C37 | H38 | 119.6° | 120.0° |
| H02 | C01 | H03 | 109.4° | 109.5° |
| H02 | C01 | H04 | 109.5° | 109.5° |
| H03 | C01 | H04 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H15 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H27 | C25 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C05 | C16 | C06 | 179.7° | 179.8° |
| C01 | C05 | C06 | C08 | 179.8° | 180.0° |
| C01 | C05 | C16 | N11 | 179.9° | 179.7° |
| C01 | C05 | C16 | O17 | 0.7° | 0.1° |
| C05 | C01 | H02 | H03 | 120.0° | 120.0° |
| C05 | C01 | H02 | H04 | 120.0° | 120.0° |
| C05 | C01 | H03 | H04 | 120.0° | 120.0° |
| C01 | C05 | C06 | H07 | 0.2° | 0.0° |
| C16 | C05 | C06 | C08 | 0.1° | 0.3° |
| C05 | C16 | N11 | C09 | 0.3° | 0.6° |
| C05 | C16 | N11 | C12 | 179.5° | 179.7° |
| C05 | C16 | N11 | O17 | 179.5° | 179.8° |
| C16 | C05 | C01 | H02 | 180.0° | 0.0° |
| C16 | C05 | C01 | H03 | 60.0° | 120.0° |
| C16 | C05 | C01 | H04 | 60.0° | 120.0° |
| C16 | C05 | C06 | H07 | 179.9° | 179.7° |
| C05 | C06 | C08 | H07 | 180.0° | 180.0° |
| C05 | C06 | C08 | C09 | 0.4° | 0.0° |
| C06 | C05 | C16 | N11 | 0.5° | 0.6° |
| C06 | C05 | C16 | O17 | 179.0° | 179.7° |
| C05 | C06 | C08 | C18 | 179.5° | 180.0° |
| C06 | C05 | C01 | H02 | 0.4° | 179.7° |
| C06 | C05 | C01 | H03 | 119.6° | 59.7° |
| C06 | C05 | C01 | H04 | 120.4° | 60.2° |
| C06 | C08 | C09 | C18 | 179.9° | 180.0° |
| C06 | C08 | C09 | N11 | 0.6° | 0.0° |
| C06 | C08 | C18 | N24 | 45.5° | 61.0° |
| C06 | C08 | C18 | N19 | 136.7° | 119.0° |
| C06 | C08 | C09 | H10 | 179.4° | 180.0° |
| C08 | C09 | N11 | H10 | 180.0° | 179.9° |
| C08 | C09 | N11 | C12 | 180.0° | 180.0° |
| C08 | C09 | N11 | C16 | 0.2° | 0.4° |
| C09 | C08 | C18 | N24 | 134.5° | 119.0° |
| C09 | C08 | C18 | N19 | 43.4° | 61.0° |
| C09 | C08 | C06 | H07 | 179.6° | 180.0° |
| C09 | N11 | C12 | C16 | 179.8° | 179.7° |
| C09 | N11 | C16 | O17 | 179.2° | 179.6° |
| N11 | C09 | C08 | C18 | 179.3° | 179.9° |
| C09 | N11 | C12 | H13 | 180.0° | 89.9° |
| C09 | N11 | C12 | H14 | 60.0° | 150.1° |
| C09 | N11 | C12 | H15 | 60.0° | 30.0° |
| C12 | N11 | C16 | O17 | 1.1° | 0.0° |
| C12 | N11 | C09 | H10 | 0.0° | 0.1° |
| N11 | C12 | H13 | H14 | 120.0° | 120.0° |
| N11 | C12 | H13 | H15 | 120.0° | 120.0° |
| N11 | C12 | H14 | H15 | 120.0° | 120.0° |
| C16 | N11 | C09 | H10 | 179.8° | 179.7° |
| C16 | N11 | C12 | H13 | 0.2° | 89.7° |
| C16 | N11 | C12 | H14 | 120.2° | 30.3° |
| C16 | N11 | C12 | H15 | 119.8° | 150.3° |
| C08 | C18 | N24 | N19 | 178.1° | 180.0° |
| C08 | C18 | N19 | C20 | 179.2° | 179.9° |
| C08 | C18 | N24 | C22 | 179.3° | 179.9° |
| C08 | C18 | N24 | C25 | 1.8° | 0.1° |
| C18 | C08 | C06 | H07 | 0.5° | 0.1° |
| C18 | C08 | C09 | H10 | 0.7° | 0.0° |
| N24 | C18 | N19 | C20 | 1.1° | 0.1° |
| C18 | N24 | C22 | C20 | 0.9° | 0.2° |
| C18 | N24 | C22 | C25 | 179.0° | 179.8° |
| C18 | N24 | C25 | C28 | 98.4° | 85.9° |
| C18 | N24 | C22 | H23 | 179.1° | 179.9° |
| C18 | N24 | C25 | H27 | 22.2° | 34.0° |
| C18 | N24 | C25 | H26 | 141.1° | 154.0° |
| C18 | N19 | C20 | CL21 | 180.0° | 180.0° |
| C18 | N19 | C20 | C22 | 0.5° | 0.3° |
| N19 | C18 | N24 | C22 | 1.3° | 0.0° |
| N19 | C18 | N24 | C25 | 179.9° | 179.9° |
| N19 | C20 | CL21 | C22 | 179.4° | 179.7° |
| N19 | C20 | C22 | N24 | 0.3° | 0.3° |
| N19 | C20 | C22 | H23 | 179.7° | 179.8° |
| CL21 | C20 | C22 | N24 | 179.2° | 180.0° |
| CL21 | C20 | C22 | H23 | 0.8° | 0.1° |
| C20 | C22 | N24 | H23 | 180.0° | 179.9° |
| C20 | C22 | N24 | C25 | 179.9° | 180.0° |
| C22 | N24 | C25 | C28 | 82.9° | 94.3° |
| C22 | N24 | C25 | H27 | 156.5° | 145.8° |
| C22 | N24 | C25 | H26 | 37.6° | 25.8° |
| N24 | C25 | C28 | H27 | 120.5° | 119.9° |
| N24 | C25 | C28 | H26 | 120.5° | 120.0° |
| N24 | C25 | C28 | C37 | 21.6° | 84.0° |
| N24 | C25 | C28 | C29 | 159.2° | 95.8° |
| C25 | N24 | C22 | H23 | 0.2° | 0.1° |
| N24 | C25 | H27 | H26 | 118.3° | 119.9° |
| C25 | C28 | C37 | C29 | 179.2° | 179.7° |
| C25 | C28 | C29 | C31 | 179.5° | 179.7° |
| C25 | C28 | C37 | C35 | 179.8° | 179.6° |
| C28 | C25 | H27 | H26 | 118.3° | 120.1° |
| C25 | C28 | C29 | H30 | 0.5° | 0.3° |
| C25 | C28 | C37 | H38 | 0.2° | 0.2° |
| C37 | C28 | C29 | C31 | 0.3° | 0.0° |
| C28 | C37 | C35 | C33 | 0.2° | 0.2° |
| C28 | C37 | C35 | H38 | 180.0° | 179.8° |
| C37 | C28 | C25 | H27 | 98.9° | 156.1° |
| C37 | C28 | C25 | H26 | 142.1° | 36.0° |
| C37 | C28 | C29 | H30 | 179.7° | 179.9° |
| C28 | C37 | C35 | H36 | 179.8° | 180.0° |
| C28 | C29 | C31 | H30 | 180.0° | 179.9° |
| C28 | C29 | C31 | C33 | 0.4° | 0.0° |
| C29 | C28 | C37 | C35 | 0.6° | 0.1° |
| C29 | C28 | C25 | H27 | 80.3° | 24.2° |
| C29 | C28 | C25 | H26 | 38.7° | 144.2° |
| C28 | C29 | C31 | H32 | 179.6° | 179.9° |
| C29 | C28 | C37 | H38 | 179.4° | 179.9° |
| C29 | C31 | C33 | H32 | 180.0° | 180.0° |
| C29 | C31 | C33 | C35 | 0.8° | 0.0° |
| C29 | C31 | C33 | H34 | 179.2° | 180.0° |
| C31 | C33 | C35 | H34 | 180.0° | 180.0° |
| C31 | C33 | C35 | C37 | 0.5° | 0.1° |
| C33 | C31 | C29 | H30 | 179.6° | 180.0° |
| C31 | C33 | C35 | H36 | 179.5° | 180.0° |
| C33 | C35 | C37 | H36 | 180.0° | 179.8° |
| C35 | C33 | C31 | H32 | 179.2° | 180.0° |
| C33 | C35 | C37 | H38 | 179.8° | 180.0° |
| C37 | C35 | C33 | H34 | 179.5° | 179.8° |
| H02 | C01 | H03 | H04 | 120.0° | 120.0° |
| H13 | C12 | H14 | H15 | 120.0° | 120.0° |
| H30 | C29 | C31 | H32 | 0.4° | 0.0° |
| H32 | C31 | C33 | H34 | 0.8° | 0.0° |
| H34 | C33 | C35 | H36 | 0.4° | 0.0° |
| H36 | C35 | C37 | H38 | 0.2° | 0.1° |
