X6A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C09 | sing | 1.39Å | 1.31Å | |
| N01 | C14 | sing | 1.46Å | 1.49Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N02 | C13 | sing | 1.35Å | 1.37Å | |
| N02 | H102 | sing | 0.97Å | 1.00Å | |
| N02 | H202 | sing | 0.97Å | 1.00Å | |
| N04 | C17 | doub | 1.32Å | 1.36Å | Aromatic |
| N05 | O20 | doub | 1.22Å | 1.31Å | |
| N06 | H106 | sing | 0.97Å | 1.00Å | |
| N06 | H206 | sing | 0.97Å | 1.00Å | |
| C07 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | C07 | doub | 1.40Å | 1.44Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.43Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | CL22 | sing | 1.74Å | 1.70Å | |
| C12 | N05 | sing | 1.48Å | 1.30Å | |
| C12 | C11 | doub | 1.39Å | 1.44Å | Aromatic |
| C13 | C08 | sing | 1.47Å | 1.37Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H114 | sing | 1.09Å | 1.10Å | |
| C14 | H214 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N03 | doub | 1.32Å | 1.36Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | N03 | sing | 1.32Å | 1.36Å | Aromatic |
| C17 | N06 | sing | 1.38Å | 1.27Å | |
| C18 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | N04 | sing | 1.32Å | 1.37Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| O19 | C13 | doub | 1.22Å | 1.22Å | |
| O21 | N05 | sing | 1.22Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | N01 | C14 | 124.2° | 120.0° |
| C09 | N01 | HN01 | 104.8° | 119.9° |
| N01 | C09 | C08 | 120.7° | 120.2° |
| N01 | C09 | C10 | 120.7° | 120.2° |
| C14 | N01 | HN01 | 104.8° | 120.0° |
| N01 | C14 | C15 | 110.0° | 109.5° |
| N01 | C14 | H114 | 109.3° | 109.5° |
| N01 | C14 | H214 | 109.3° | 109.5° |
| C13 | N02 | H102 | 120.0° | 120.0° |
| C13 | N02 | H202 | 120.0° | 120.0° |
| N02 | C13 | C08 | 120.1° | 120.0° |
| N02 | C13 | O19 | 119.4° | 120.0° |
| H102 | N02 | H202 | 120.0° | 120.0° |
| N04 | C17 | N03 | 125.4° | 121.6° |
| N04 | C17 | N06 | 117.6° | 119.2° |
| C17 | N04 | C18 | 115.8° | 120.8° |
| O20 | N05 | C12 | 122.3° | 120.0° |
| O20 | N05 | O21 | 117.2° | 119.9° |
| H106 | N06 | H206 | 109.5° | 120.0° |
| H106 | N06 | C17 | 109.5° | 120.0° |
| H206 | N06 | C17 | 109.4° | 120.0° |
| C12 | C07 | H07 | 119.2° | 120.0° |
| C12 | C07 | C08 | 121.6° | 120.0° |
| C07 | C12 | N05 | 119.0° | 119.9° |
| C07 | C12 | C11 | 117.8° | 120.3° |
| H07 | C07 | C08 | 119.2° | 120.0° |
| C07 | C08 | C09 | 119.6° | 119.6° |
| C07 | C08 | C13 | 118.6° | 120.2° |
| C08 | C09 | C10 | 118.6° | 119.6° |
| C09 | C08 | C13 | 121.8° | 120.2° |
| C09 | C10 | C11 | 122.0° | 120.0° |
| C09 | C10 | H10 | 119.0° | 120.0° |
| C11 | C10 | H10 | 119.0° | 120.0° |
| C10 | C11 | CL22 | 116.4° | 119.8° |
| C10 | C11 | C12 | 120.5° | 120.4° |
| CL22 | C11 | C12 | 123.1° | 119.8° |
| N05 | C12 | C11 | 123.2° | 119.8° |
| C12 | N05 | O21 | 120.5° | 120.1° |
| C08 | C13 | O19 | 120.5° | 120.0° |
| C15 | C14 | H114 | 109.3° | 109.5° |
| C15 | C14 | H214 | 109.3° | 109.5° |
| C14 | C15 | C16 | 121.8° | 120.8° |
| C14 | C15 | C18 | 123.3° | 120.7° |
| H114 | C14 | H214 | 109.6° | 109.4° |
| C15 | C16 | N03 | 124.0° | 119.2° |
| C15 | C16 | H16 | 118.0° | 120.4° |
| C16 | C15 | C18 | 114.9° | 118.5° |
| N03 | C16 | H16 | 118.0° | 120.4° |
| C16 | N03 | C17 | 116.1° | 120.7° |
| N03 | C17 | N06 | 117.0° | 119.2° |
| C15 | C18 | N04 | 123.6° | 119.2° |
| C15 | C18 | H18 | 118.2° | 120.3° |
| N04 | C18 | H18 | 118.2° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | N01 | C14 | HN01 | 120.0° | 179.7° |
| N01 | C09 | C08 | C07 | 179.7° | 180.0° |
| N01 | C09 | C08 | C10 | 179.6° | 179.9° |
| N01 | C09 | C10 | C11 | 180.0° | 180.0° |
| N01 | C09 | C10 | H10 | 0.0° | 0.1° |
| N01 | C09 | C08 | C13 | 0.6° | 0.0° |
| C09 | N01 | C14 | C15 | 89.6° | 180.0° |
| C09 | N01 | C14 | H114 | 150.3° | 60.0° |
| C09 | N01 | C14 | H214 | 30.4° | 60.0° |
| C14 | N01 | C09 | C08 | 159.0° | 174.4° |
| C14 | N01 | C09 | C10 | 21.4° | 5.7° |
| N01 | C14 | C15 | H114 | 120.0° | 120.0° |
| N01 | C14 | C15 | H214 | 120.0° | 120.1° |
| N01 | C14 | H114 | H214 | 119.8° | 120.1° |
| N01 | C14 | C15 | C16 | 123.7° | 90.0° |
| N01 | C14 | C15 | C18 | 55.8° | 90.0° |
| HN01 | N01 | C09 | C08 | 81.0° | 5.9° |
| HN01 | N01 | C09 | C10 | 98.5° | 174.0° |
| HN01 | N01 | C14 | C15 | 30.4° | 0.4° |
| HN01 | N01 | C14 | H114 | 89.7° | 120.3° |
| HN01 | N01 | C14 | H214 | 150.4° | 119.7° |
| C13 | N02 | H102 | H202 | 180.0° | 180.0° |
| N02 | C13 | C08 | C07 | 27.9° | 5.9° |
| N02 | C13 | C08 | C09 | 152.3° | 174.1° |
| N02 | C13 | C08 | O19 | 178.8° | 180.0° |
| H102 | N02 | C13 | C08 | 178.9° | 0.0° |
| H102 | N02 | C13 | O19 | 0.0° | 180.0° |
| H202 | N02 | C13 | C08 | 1.1° | 180.0° |
| H202 | N02 | C13 | O19 | 180.0° | 0.0° |
| N04 | C17 | N06 | H106 | 0.0° | 0.0° |
| N04 | C17 | N06 | H206 | 120.0° | 179.9° |
| N04 | C17 | N03 | C16 | 0.0° | 0.0° |
| N04 | C17 | N03 | N06 | 180.0° | 180.0° |
| C17 | N04 | C18 | C15 | 0.1° | 0.0° |
| C17 | N04 | C18 | H18 | 179.9° | 179.9° |
| O20 | N05 | C12 | C07 | 179.0° | 0.1° |
| O20 | N05 | C12 | O21 | 179.7° | 180.0° |
| O20 | N05 | C12 | C11 | 1.0° | 179.7° |
| H106 | N06 | H206 | C17 | 120.0° | 180.0° |
| H106 | N06 | C17 | N03 | 180.0° | 180.0° |
| H206 | N06 | C17 | N03 | 60.0° | 0.0° |
| C12 | C07 | H07 | C08 | 180.0° | 179.7° |
| C12 | C07 | C08 | C09 | 0.4° | 0.0° |
| C07 | C12 | C11 | C10 | 0.7° | 0.0° |
| C07 | C12 | C11 | CL22 | 178.7° | 179.9° |
| C07 | C12 | N05 | C11 | 180.0° | 179.8° |
| C12 | C07 | C08 | C13 | 179.4° | 180.0° |
| C07 | C12 | N05 | O21 | 0.7° | 180.0° |
| H07 | C07 | C08 | C09 | 179.6° | 179.7° |
| H07 | C07 | C12 | N05 | 0.3° | 0.1° |
| H07 | C07 | C12 | C11 | 179.7° | 179.7° |
| H07 | C07 | C08 | C13 | 0.7° | 0.3° |
| C07 | C08 | C09 | C13 | 179.7° | 180.0° |
| C07 | C08 | C09 | C10 | 0.7° | 0.1° |
| C08 | C07 | C12 | N05 | 179.7° | 179.8° |
| C08 | C07 | C12 | C11 | 0.3° | 0.0° |
| C07 | C08 | C13 | O19 | 150.9° | 174.1° |
| C08 | C09 | C10 | C11 | 0.4° | 0.1° |
| C08 | C09 | C10 | H10 | 179.6° | 180.0° |
| C09 | C08 | C13 | O19 | 28.8° | 5.9° |
| C09 | C10 | C11 | H10 | 180.0° | 179.9° |
| C09 | C10 | C11 | CL22 | 179.1° | 180.0° |
| C09 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C09 | C08 | C13 | 179.0° | 179.9° |
| C10 | C11 | CL22 | C12 | 179.4° | 179.9° |
| C10 | C11 | C12 | N05 | 179.3° | 179.8° |
| H10 | C10 | C11 | CL22 | 0.9° | 0.1° |
| H10 | C10 | C11 | C12 | 179.7° | 180.0° |
| CL22 | C11 | C12 | N05 | 1.3° | 0.3° |
| C11 | C12 | N05 | O21 | 179.3° | 0.3° |
| C15 | C14 | H114 | H214 | 119.8° | 120.0° |
| C14 | C15 | C16 | C18 | 179.5° | 180.0° |
| C14 | C15 | C16 | N03 | 179.4° | 180.0° |
| C14 | C15 | C16 | H16 | 0.6° | 0.1° |
| C14 | C15 | C18 | N04 | 179.6° | 180.0° |
| C14 | C15 | C18 | H18 | 0.4° | 0.1° |
| H114 | C14 | C15 | C16 | 116.3° | 30.0° |
| H114 | C14 | C15 | C18 | 64.2° | 150.0° |
| H214 | C14 | C15 | C16 | 3.7° | 150.0° |
| H214 | C14 | C15 | C18 | 175.8° | 30.1° |
| C15 | C16 | N03 | H16 | 180.0° | 179.9° |
| C15 | C16 | N03 | C17 | 0.1° | 0.0° |
| C16 | C15 | C18 | N04 | 0.0° | 0.0° |
| C16 | C15 | C18 | H18 | 180.0° | 179.9° |
| C16 | N03 | C17 | N06 | 180.0° | 180.0° |
| N03 | C16 | C15 | C18 | 0.1° | 0.0° |
| H16 | C16 | N03 | C17 | 179.9° | 180.0° |
| H16 | C16 | C15 | C18 | 179.9° | 180.0° |
| N03 | C17 | N04 | C18 | 0.1° | 0.0° |
| N06 | C17 | N04 | C18 | 179.9° | 180.0° |
| C15 | C18 | N04 | H18 | 180.0° | 179.9° |
