9V6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.75Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | O13 | sing | 1.45Å | 1.43Å | |
| O13 | C11 | sing | 1.35Å | 1.43Å | |
| C11 | O12 | doub | 1.22Å | 1.23Å | |
| C11 | NZ | sing | 1.35Å | 1.46Å | |
| NZ | CE | sing | 1.46Å | 1.46Å | |
| CE | CD | sing | 1.53Å | 1.53Å | |
| CD | CG | sing | 1.53Å | 1.53Å | |
| O | C | doub | 1.21Å | 1.37Å | |
| CG | CB | sing | 1.53Å | 1.53Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| C | OXT | sing | 1.34Å | 1.36Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| 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) |
| C20 | C19 | C18 | 120.1° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C19 | C18 | C16 | 120.1° | 119.9° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | H19 | 119.9° | 119.9° |
| C20 | C21 | C15 | 120.3° | 120.0° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C18 | C16 | C15 | 119.9° | 120.0° |
| C18 | C16 | CL | 120.0° | 120.0° |
| C16 | C18 | H18 | 120.0° | 120.1° |
| C21 | C15 | C16 | 119.5° | 120.0° |
| C21 | C15 | C14 | 119.6° | 120.0° |
| C15 | C21 | H21 | 119.9° | 120.0° |
| C15 | C16 | CL | 120.1° | 120.0° |
| C16 | C15 | C14 | 120.9° | 120.0° |
| C15 | C14 | O13 | 113.9° | 109.4° |
| C15 | C14 | H12 | 108.4° | 109.5° |
| C15 | C14 | H13 | 108.3° | 109.5° |
| C14 | O13 | C11 | 116.9° | 117.0° |
| O13 | C14 | H12 | 108.4° | 109.4° |
| O13 | C14 | H13 | 108.4° | 109.4° |
| O13 | C11 | O12 | 121.3° | 120.0° |
| O13 | C11 | NZ | 119.5° | 120.0° |
| O12 | C11 | NZ | 119.2° | 120.0° |
| C11 | NZ | CE | 117.0° | 120.0° |
| C11 | NZ | HZ | 121.5° | 120.0° |
| NZ | CE | CD | 110.3° | 109.5° |
| NZ | CE | HE2 | 109.3° | 109.4° |
| NZ | CE | HE3 | 109.3° | 109.5° |
| CE | NZ | HZ | 121.5° | 120.0° |
| CE | CD | CG | 112.4° | 109.5° |
| CE | CD | HD2 | 108.7° | 109.4° |
| CE | CD | HD3 | 108.7° | 109.5° |
| CD | CE | HE2 | 109.2° | 109.4° |
| CD | CE | HE3 | 109.2° | 109.5° |
| CD | CG | CB | 110.6° | 109.5° |
| CD | CG | HG2 | 109.2° | 109.4° |
| CD | CG | HG3 | 109.2° | 109.4° |
| CG | CD | HD2 | 108.7° | 109.5° |
| CG | CD | HD3 | 108.7° | 109.5° |
| O | C | CA | 121.1° | 119.9° |
| O | C | OXT | 119.6° | 120.0° |
| CG | CB | CA | 113.2° | 109.5° |
| CG | CB | HB2 | 108.5° | 109.5° |
| CG | CB | HB3 | 108.5° | 109.5° |
| CB | CG | HG2 | 109.2° | 109.5° |
| CB | CG | HG3 | 109.2° | 109.5° |
| CB | CA | C | 109.5° | 109.5° |
| CB | CA | N | 110.1° | 109.5° |
| CB | CA | HA | 109.7° | 109.5° |
| CA | CB | HB2 | 108.5° | 109.5° |
| CA | CB | HB3 | 108.5° | 109.5° |
| CA | C | OXT | 119.2° | 120.1° |
| C | CA | N | 107.2° | 109.5° |
| C | CA | HA | 109.6° | 109.4° |
| C | OXT | HXT | 109.5° | 117.0° |
| N | CA | HA | 110.6° | 109.4° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.1° |
| HB2 | CB | HB3 | 109.4° | 109.4° |
| HG2 | CG | HG3 | 109.4° | 109.5° |
| HD2 | CD | HD3 | 109.5° | 109.4° |
| HE2 | CE | HE3 | 109.5° | 109.4° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H | N | H2 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H19 | 180.0° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C20 | C19 | C18 | C16 | 0.2° | 0.2° |
| C19 | C20 | C21 | C15 | 0.2° | 0.1° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C20 | C19 | C18 | H18 | 179.8° | 179.7° |
| C18 | C19 | C20 | C21 | 0.3° | 0.3° |
| C19 | C18 | C16 | H18 | 180.0° | 180.0° |
| C19 | C18 | C16 | C15 | 0.0° | 0.1° |
| C19 | C18 | C16 | CL | 179.9° | 180.0° |
| C18 | C19 | C20 | H20 | 179.7° | 179.8° |
| C20 | C21 | C15 | H21 | 180.0° | 179.9° |
| C20 | C21 | C15 | C16 | 0.1° | 0.2° |
| C20 | C21 | C15 | C14 | 179.6° | 179.9° |
| C21 | C20 | C19 | H19 | 179.7° | 180.0° |
| C18 | C16 | C15 | C21 | 0.1° | 0.3° |
| C18 | C16 | C15 | CL | 179.9° | 180.0° |
| C18 | C16 | C15 | C14 | 179.7° | 180.0° |
| C16 | C18 | C19 | H19 | 179.8° | 180.0° |
| C21 | C15 | C16 | C14 | 179.6° | 179.7° |
| C21 | C15 | C16 | CL | 179.9° | 179.8° |
| C21 | C15 | C14 | O13 | 144.9° | 0.0° |
| C15 | C21 | C20 | H20 | 179.8° | 180.0° |
| C21 | C15 | C14 | H12 | 24.2° | 120.0° |
| C21 | C15 | C14 | H13 | 94.4° | 119.9° |
| C16 | C15 | C14 | O13 | 35.4° | 179.7° |
| C16 | C15 | C21 | H21 | 180.0° | 179.7° |
| C16 | C15 | C14 | H12 | 156.1° | 59.7° |
| C16 | C15 | C14 | H13 | 85.2° | 60.3° |
| C15 | C16 | C18 | H18 | 180.0° | 180.0° |
| CL | C16 | C15 | C14 | 0.2° | 0.0° |
| CL | C16 | C18 | H18 | 0.0° | 0.0° |
| C15 | C14 | O13 | H12 | 120.7° | 120.0° |
| C15 | C14 | O13 | H13 | 120.6° | 120.0° |
| C15 | C14 | O13 | C11 | 121.3° | 180.0° |
| C14 | C15 | C21 | H21 | 0.4° | 0.0° |
| C15 | C14 | H12 | H13 | 117.9° | 120.1° |
| C14 | O13 | C11 | O12 | 19.7° | 0.1° |
| C14 | O13 | C11 | NZ | 161.1° | 180.0° |
| O13 | C14 | H12 | H13 | 118.0° | 120.0° |
| O13 | C11 | O12 | NZ | 179.2° | 179.9° |
| O13 | C11 | NZ | CE | 171.5° | 180.0° |
| C11 | O13 | C14 | H12 | 0.6° | 60.0° |
| C11 | O13 | C14 | H13 | 118.1° | 60.0° |
| O13 | C11 | NZ | HZ | 8.5° | 0.1° |
| O12 | C11 | NZ | CE | 7.8° | 0.1° |
| O12 | C11 | NZ | HZ | 172.2° | 180.0° |
| C11 | NZ | CE | HZ | 180.0° | 179.9° |
| C11 | NZ | CE | CD | 170.8° | 180.0° |
| C11 | NZ | CE | HE2 | 69.1° | 60.0° |
| C11 | NZ | CE | HE3 | 50.6° | 59.9° |
| NZ | CE | CD | HE2 | 120.1° | 120.0° |
| NZ | CE | CD | HE3 | 120.1° | 120.1° |
| NZ | CE | CD | CG | 77.7° | 180.0° |
| NZ | CE | CD | HD2 | 42.7° | 60.0° |
| NZ | CE | CD | HD3 | 161.9° | 59.9° |
| NZ | CE | HE2 | HE3 | 119.6° | 120.0° |
| CE | CD | CG | HD2 | 120.4° | 120.0° |
| CE | CD | CG | HD3 | 120.4° | 120.1° |
| CE | CD | CG | CB | 151.8° | 180.0° |
| CE | CD | CG | HG2 | 88.0° | 60.0° |
| CE | CD | CG | HG3 | 31.6° | 60.0° |
| CE | CD | HD2 | HD3 | 118.7° | 120.0° |
| CD | CE | HE2 | HE3 | 119.6° | 120.0° |
| CD | CE | NZ | HZ | 9.2° | 0.1° |
| CD | CG | CB | HG2 | 120.2° | 120.0° |
| CD | CG | CB | HG3 | 120.2° | 119.9° |
| CD | CG | CB | CA | 152.0° | 180.0° |
| CD | CG | CB | HB2 | 31.4° | 60.0° |
| CD | CG | CB | HB3 | 87.5° | 60.0° |
| CD | CG | HG2 | HG3 | 119.5° | 119.9° |
| CG | CD | HD2 | HD3 | 118.7° | 120.0° |
| CG | CD | CE | HE2 | 162.2° | 60.0° |
| CG | CD | CE | HE3 | 42.5° | 59.9° |
| O | C | CA | CB | 2.2° | 100.0° |
| O | C | CA | OXT | 179.0° | 180.0° |
| O | C | CA | N | 121.7° | 20.0° |
| O | C | CA | HA | 118.2° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| CG | CB | CA | HB2 | 120.6° | 120.0° |
| CG | CB | CA | HB3 | 120.6° | 120.0° |
| CG | CB | CA | C | 155.1° | 175.0° |
| CG | CB | CA | N | 87.2° | 65.0° |
| CG | CB | CA | HA | 34.7° | 55.0° |
| CG | CB | HB2 | HB3 | 118.3° | 120.0° |
| CB | CG | HG2 | HG3 | 119.5° | 120.1° |
| CB | CG | CD | HD2 | 31.3° | 60.0° |
| CB | CG | CD | HD3 | 87.8° | 60.0° |
| CB | CA | C | N | 119.4° | 120.0° |
| CB | CA | C | HA | 120.4° | 120.0° |
| CB | CA | C | OXT | 176.7° | 80.0° |
| CB | CA | N | HA | 121.5° | 120.0° |
| CA | CB | HB2 | HB3 | 118.3° | 120.0° |
| CA | CB | CG | HG2 | 87.8° | 60.0° |
| CA | CB | CG | HG3 | 31.8° | 60.1° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 63.9° |
| C | CA | N | HA | 119.5° | 120.0° |
| C | CA | CB | HB2 | 34.5° | 65.0° |
| C | CA | CB | HB3 | 84.3° | 55.0° |
| C | CA | N | H | 61.0° | 60.0° |
| C | CA | N | H2 | 59.0° | 176.1° |
| CA | C | OXT | HXT | 179.0° | 180.0° |
| OXT | C | CA | N | 57.3° | 160.0° |
| OXT | C | CA | HA | 62.8° | 40.0° |
| N | CA | CB | HB2 | 152.2° | 55.1° |
| N | CA | CB | HB3 | 33.3° | 175.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| H20 | C20 | C21 | H21 | 0.2° | 0.1° |
| H20 | C20 | C19 | H19 | 0.3° | 0.0° |
| HA | CA | CB | HB2 | 85.9° | 175.0° |
| HA | CA | CB | HB3 | 155.3° | 65.0° |
| HA | CA | N | H | 58.5° | 180.0° |
| HA | CA | N | H2 | 178.5° | 56.1° |
| HB2 | CB | CG | HG2 | 151.6° | 180.0° |
| HB2 | CB | CG | HG3 | 88.8° | 60.0° |
| HB3 | CB | CG | HG2 | 32.7° | 60.0° |
| HB3 | CB | CG | HG3 | 152.4° | 179.9° |
| HG2 | CG | CD | HD2 | 151.5° | 180.0° |
| HG2 | CG | CD | HD3 | 32.4° | 60.0° |
| HG3 | CG | CD | HD2 | 88.9° | 60.0° |
| HG3 | CG | CD | HD3 | 152.0° | 180.0° |
| HD2 | CD | CE | HE2 | 77.4° | 180.0° |
| HD2 | CD | CE | HE3 | 162.9° | 60.0° |
| HD3 | CD | CE | HE2 | 41.7° | 60.0° |
| HD3 | CD | CE | HE3 | 78.0° | 180.0° |
| HE2 | CE | NZ | HZ | 110.9° | 120.1° |
| HE3 | CE | NZ | HZ | 129.4° | 120.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.0° |
