9VL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | O13 | sing | 1.45Å | 1.43Å | |
| C16 | BR | sing | 1.89Å | 1.91Å | |
| O13 | C11 | sing | 1.35Å | 1.44Å | |
| O12 | C11 | doub | 1.21Å | 1.22Å | |
| C11 | NZ | sing | 1.35Å | 1.50Å | |
| CE | NZ | sing | 1.46Å | 1.47Å | |
| CE | CD | sing | 1.53Å | 1.53Å | |
| CD | CG | sing | 1.53Å | 1.52Å | |
| CG | CB | sing | 1.53Å | 1.54Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| O | C | doub | 1.21Å | 1.36Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| C | OXT | sing | 1.34Å | 1.37Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CG | HG3 | sing | 1.09Å | 1.10Å | |
| CD | HD2 | sing | 1.09Å | 1.10Å | |
| CD | HD3 | sing | 1.09Å | 1.10Å | |
| CE | HE2 | sing | 1.09Å | 1.10Å | |
| CE | HE3 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| NZ | HZ | sing | 0.97Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 121.5° | 120.0° |
| C20 | C21 | C15 | 120.7° | 120.0° |
| C21 | C20 | H20 | 119.2° | 120.0° |
| C20 | C21 | H21 | 119.6° | 120.0° |
| C20 | C19 | C18 | 118.7° | 120.0° |
| C19 | C20 | H20 | 119.2° | 120.0° |
| C20 | C19 | H19 | 120.6° | 120.0° |
| C21 | C15 | C14 | 116.9° | 120.0° |
| C21 | C15 | C16 | 117.2° | 120.0° |
| C15 | C21 | H21 | 119.7° | 120.0° |
| C19 | C18 | C16 | 119.9° | 120.0° |
| C19 | C18 | H18 | 120.1° | 120.1° |
| C18 | C19 | H19 | 120.6° | 120.0° |
| C14 | C15 | C16 | 125.9° | 120.0° |
| C15 | C14 | O13 | 111.3° | 109.5° |
| C15 | C14 | H12 | 109.0° | 109.4° |
| C15 | C14 | H13 | 109.0° | 109.5° |
| C15 | C16 | C18 | 121.9° | 120.0° |
| C15 | C16 | BR | 124.3° | 120.0° |
| C18 | C16 | BR | 113.8° | 120.0° |
| C16 | C18 | H18 | 120.0° | 120.0° |
| C14 | O13 | C11 | 120.9° | 117.0° |
| O13 | C14 | H12 | 109.0° | 109.4° |
| O13 | C14 | H13 | 109.0° | 109.5° |
| O13 | C11 | O12 | 115.4° | 120.0° |
| O13 | C11 | NZ | 123.8° | 120.0° |
| O12 | C11 | NZ | 120.8° | 120.0° |
| C11 | NZ | CE | 116.9° | 120.0° |
| C11 | NZ | HZ | 121.6° | 120.0° |
| NZ | CE | CD | 114.7° | 109.5° |
| NZ | CE | HE2 | 108.1° | 109.5° |
| NZ | CE | HE3 | 108.1° | 109.5° |
| CE | NZ | HZ | 121.5° | 120.0° |
| CE | CD | CG | 110.2° | 109.5° |
| CE | CD | HD2 | 109.3° | 109.5° |
| CE | CD | HD3 | 109.3° | 109.5° |
| CD | CE | HE2 | 108.2° | 109.4° |
| CD | CE | HE3 | 108.1° | 109.4° |
| CD | CG | CB | 117.3° | 109.4° |
| CD | CG | HG2 | 107.5° | 109.4° |
| CD | CG | HG3 | 107.5° | 109.5° |
| CG | CD | HD2 | 109.3° | 109.4° |
| CG | CD | HD3 | 109.3° | 109.5° |
| CG | CB | CA | 109.9° | 109.5° |
| CG | CB | HB2 | 109.3° | 109.5° |
| CG | CB | HB3 | 109.4° | 109.5° |
| CB | CG | HG2 | 107.5° | 109.5° |
| CB | CG | HG3 | 107.5° | 109.5° |
| CB | CA | C | 116.0° | 109.5° |
| CB | CA | N | 110.1° | 109.5° |
| CB | CA | HA | 107.7° | 109.5° |
| CA | CB | HB2 | 109.4° | 109.5° |
| CA | CB | HB3 | 109.4° | 109.4° |
| O | C | CA | 120.5° | 120.0° |
| O | C | OXT | 118.9° | 120.0° |
| C | CA | N | 106.5° | 109.5° |
| CA | C | OXT | 120.6° | 120.0° |
| C | CA | HA | 107.7° | 109.5° |
| N | CA | HA | 108.6° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 110.9° |
| C | OXT | HXT | 109.5° | 117.0° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
| HG2 | CG | HG3 | 109.5° | 109.5° |
| HD2 | CD | HD3 | 109.5° | 109.5° |
| HE2 | CE | HE3 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C20 | C21 | C15 | H21 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.2° |
| C20 | C21 | C15 | C14 | 179.6° | 180.0° |
| C20 | C21 | C15 | C16 | 0.7° | 0.2° |
| C21 | C20 | C19 | H19 | 179.7° | 180.0° |
| C19 | C20 | C21 | C15 | 0.6° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.8° |
| C20 | C19 | C18 | C16 | 0.1° | 0.2° |
| C19 | C20 | C21 | H21 | 179.4° | 180.0° |
| C20 | C19 | C18 | H18 | 179.9° | 179.8° |
| C21 | C15 | C14 | C16 | 178.8° | 179.8° |
| C21 | C15 | C16 | C18 | 0.5° | 0.2° |
| C21 | C15 | C14 | O13 | 151.9° | 0.2° |
| C21 | C15 | C16 | BR | 179.7° | 179.8° |
| C15 | C21 | C20 | H20 | 179.4° | 179.9° |
| C21 | C15 | C14 | H12 | 87.8° | 119.7° |
| C21 | C15 | C14 | H13 | 31.7° | 120.2° |
| C19 | C18 | C16 | C15 | 0.2° | 0.0° |
| C19 | C18 | C16 | H18 | 180.0° | 180.0° |
| C19 | C18 | C16 | BR | 179.9° | 180.0° |
| C18 | C19 | C20 | H20 | 179.6° | 179.7° |
| C14 | C15 | C16 | C18 | 179.3° | 180.0° |
| C15 | C14 | O13 | H12 | 120.2° | 119.9° |
| C15 | C14 | O13 | H13 | 120.3° | 120.0° |
| C14 | C15 | C16 | BR | 0.8° | 0.0° |
| C15 | C14 | O13 | C11 | 167.3° | 180.0° |
| C14 | C15 | C21 | H21 | 0.4° | 0.1° |
| C15 | C14 | H12 | H13 | 119.2° | 120.0° |
| C15 | C16 | C18 | BR | 179.9° | 180.0° |
| C16 | C15 | C14 | O13 | 29.2° | 180.0° |
| C16 | C15 | C21 | H21 | 179.3° | 179.7° |
| C16 | C15 | C14 | H12 | 91.0° | 60.1° |
| C16 | C15 | C14 | H13 | 149.5° | 60.0° |
| C15 | C16 | C18 | H18 | 179.8° | 180.0° |
| C16 | C18 | C19 | H19 | 179.9° | 180.0° |
| C14 | O13 | C11 | O12 | 72.6° | 0.1° |
| C14 | O13 | C11 | NZ | 108.4° | 180.0° |
| O13 | C14 | H12 | H13 | 119.2° | 120.0° |
| BR | C16 | C18 | H18 | 0.1° | 0.0° |
| O13 | C11 | O12 | NZ | 179.0° | 179.9° |
| O13 | C11 | NZ | CE | 26.9° | 180.0° |
| C11 | O13 | C14 | H12 | 47.1° | 60.1° |
| C11 | O13 | C14 | H13 | 72.4° | 60.0° |
| O13 | C11 | NZ | HZ | 153.0° | 0.0° |
| O12 | C11 | NZ | CE | 154.2° | 0.0° |
| O12 | C11 | NZ | HZ | 25.8° | 180.0° |
| C11 | NZ | CE | HZ | 180.0° | 180.0° |
| C11 | NZ | CE | CD | 145.1° | 180.0° |
| C11 | NZ | CE | HE2 | 94.1° | 60.0° |
| C11 | NZ | CE | HE3 | 24.3° | 60.0° |
| NZ | CE | CD | HE2 | 120.8° | 120.1° |
| NZ | CE | CD | HE3 | 120.8° | 120.0° |
| NZ | CE | CD | CG | 95.1° | 180.0° |
| NZ | CE | CD | HD2 | 144.8° | 60.0° |
| NZ | CE | CD | HD3 | 25.0° | 60.0° |
| NZ | CE | HE2 | HE3 | 117.6° | 120.1° |
| CE | CD | CG | HD2 | 120.1° | 120.0° |
| CE | CD | CG | HD3 | 120.1° | 120.0° |
| CE | CD | CG | CB | 158.1° | 180.0° |
| CE | CD | CG | HG2 | 80.8° | 60.0° |
| CE | CD | CG | HG3 | 37.0° | 60.0° |
| CE | CD | HD2 | HD3 | 119.7° | 120.0° |
| CD | CE | HE2 | HE3 | 117.6° | 119.9° |
| CD | CE | NZ | HZ | 34.9° | 0.0° |
| CD | CG | CB | HG2 | 121.1° | 119.9° |
| CD | CG | CB | HG3 | 121.1° | 120.0° |
| CD | CG | CB | CA | 177.4° | 180.0° |
| CD | CG | CB | HB2 | 62.5° | 60.0° |
| CD | CG | CB | HB3 | 57.3° | 60.0° |
| CD | CG | HG2 | HG3 | 116.4° | 120.0° |
| CG | CD | HD2 | HD3 | 119.7° | 120.0° |
| CG | CD | CE | HE2 | 25.7° | 60.0° |
| CG | CD | CE | HE3 | 144.2° | 60.0° |
| CG | CB | CA | HB2 | 120.1° | 120.0° |
| CG | CB | CA | HB3 | 120.1° | 120.0° |
| CG | CB | CA | C | 81.4° | 175.0° |
| CG | CB | CA | N | 157.6° | 65.0° |
| CG | CB | CA | HA | 39.3° | 55.0° |
| CG | CB | HB2 | HB3 | 119.8° | 120.0° |
| CB | CG | HG2 | HG3 | 116.5° | 120.0° |
| CB | CG | CD | HD2 | 38.0° | 60.0° |
| CB | CG | CD | HD3 | 81.8° | 60.0° |
| CB | CA | C | O | 51.6° | 100.0° |
| CB | CA | C | N | 122.9° | 120.0° |
| CB | CA | C | HA | 120.8° | 120.0° |
| CB | CA | N | HA | 117.8° | 120.0° |
| CB | CA | C | OXT | 130.5° | 80.0° |
| CA | CB | HB2 | HB3 | 119.8° | 120.0° |
| CA | CB | CG | HG2 | 56.3° | 60.0° |
| CA | CB | CG | HG3 | 61.5° | 60.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 64.0° |
| O | C | CA | OXT | 177.9° | 180.0° |
| O | C | CA | N | 71.3° | 20.0° |
| O | C | CA | HA | 172.4° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| C | CA | N | HA | 115.8° | 120.0° |
| C | CA | CB | HB2 | 38.7° | 65.0° |
| C | CA | CB | HB3 | 158.5° | 55.0° |
| C | CA | N | H | 53.5° | 60.0° |
| C | CA | N | H2 | 66.5° | 176.0° |
| CA | C | OXT | HXT | 177.9° | 180.0° |
| N | CA | C | OXT | 106.6° | 160.0° |
| N | CA | CB | HB2 | 82.3° | 55.0° |
| N | CA | CB | HB3 | 37.5° | 175.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| OXT | C | CA | HA | 9.7° | 40.0° |
| H20 | C20 | C21 | H21 | 0.7° | 0.0° |
| H20 | C20 | C19 | H19 | 0.3° | 0.1° |
| HA | CA | CB | HB2 | 159.4° | 175.0° |
| HA | CA | CB | HB3 | 80.7° | 65.0° |
| HA | CA | N | H | 62.2° | 180.0° |
| HA | CA | N | H2 | 177.7° | 56.1° |
| HB2 | CB | CG | HG2 | 176.4° | 180.0° |
| HB2 | CB | CG | HG3 | 58.6° | 60.0° |
| HB3 | CB | CG | HG2 | 63.8° | 59.9° |
| HB3 | CB | CG | HG3 | 178.4° | 180.0° |
| HG2 | CG | CD | HD2 | 159.1° | 180.0° |
| HG2 | CG | CD | HD3 | 39.3° | 60.0° |
| HG3 | CG | CD | HD2 | 83.2° | 60.0° |
| HG3 | CG | CD | HD3 | 157.0° | 180.0° |
| HD2 | CD | CE | HE2 | 94.4° | 179.9° |
| HD2 | CD | CE | HE3 | 24.1° | 60.0° |
| HD3 | CD | CE | HE2 | 145.8° | 60.1° |
| HD3 | CD | CE | HE3 | 95.7° | 180.0° |
| HE2 | CE | NZ | HZ | 85.9° | 120.0° |
| HE3 | CE | NZ | HZ | 155.7° | 120.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
