7XE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C19 | doub | 1.22Å | 1.40Å | |
| C01 | N02 | sing | 1.46Å | 1.45Å | |
| C19 | N02 | sing | 1.35Å | 1.31Å | |
| C19 | C17 | sing | 1.40Å | 1.40Å | |
| N02 | N03 | sing | 1.40Å | 1.33Å | |
| CL18 | C17 | sing | 1.74Å | 1.78Å | |
| C17 | C05 | doub | 1.38Å | 1.42Å | |
| N03 | C04 | doub | 1.30Å | 1.31Å | |
| C05 | C04 | sing | 1.41Å | 1.41Å | |
| C05 | N06 | sing | 1.38Å | 1.48Å | |
| N06 | C07 | sing | 1.40Å | 1.48Å | |
| C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.56Å | |
| C09 | C14 | doub | 1.38Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C15 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C11 | N12 | sing | 1.47Å | 1.47Å | |
| C13 | N12 | sing | 1.47Å | 1.45Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| N06 | H14 | sing | 0.97Å | 1.00Å | |
| N12 | H15 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C19 | N02 | 120.2° | 120.3° |
| O20 | C19 | C17 | 119.7° | 120.2° |
| C01 | N02 | C19 | 119.3° | 119.7° |
| C01 | N02 | N03 | 118.4° | 119.7° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.4° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C19 | C17 | 120.1° | 119.6° |
| C19 | N02 | N03 | 122.4° | 120.6° |
| C19 | C17 | CL18 | 120.3° | 120.5° |
| C19 | C17 | C05 | 117.9° | 119.0° |
| N02 | N03 | C04 | 121.7° | 121.0° |
| CL18 | C17 | C05 | 121.8° | 120.5° |
| C17 | C05 | C04 | 117.2° | 119.4° |
| C17 | C05 | N06 | 119.8° | 120.3° |
| N03 | C04 | C05 | 120.7° | 120.4° |
| N03 | C04 | H4 | 119.6° | 119.8° |
| C04 | C05 | N06 | 123.0° | 120.3° |
| C05 | C04 | H4 | 119.6° | 119.8° |
| C05 | N06 | C07 | 124.9° | 120.0° |
| C05 | N06 | H14 | 117.6° | 120.0° |
| N06 | C07 | C08 | 122.0° | 120.1° |
| N06 | C07 | C16 | 118.7° | 120.2° |
| C07 | N06 | H14 | 117.5° | 120.0° |
| C08 | C07 | C16 | 119.2° | 119.7° |
| C07 | C08 | C09 | 120.7° | 120.3° |
| C07 | C08 | H5 | 119.7° | 119.8° |
| C07 | C16 | C15 | 120.2° | 119.8° |
| C07 | C16 | H13 | 119.9° | 120.1° |
| C08 | C09 | C10 | 118.5° | 118.4° |
| C08 | C09 | C14 | 119.8° | 119.9° |
| C09 | C08 | H5 | 119.7° | 119.9° |
| C16 | C15 | C14 | 120.1° | 120.5° |
| C16 | C15 | H12 | 120.0° | 119.7° |
| C15 | C16 | H13 | 119.9° | 120.1° |
| C10 | C09 | C14 | 121.7° | 121.6° |
| C09 | C10 | C11 | 114.3° | 110.0° |
| C09 | C10 | H6 | 108.3° | 109.4° |
| C09 | C10 | H7 | 108.2° | 109.4° |
| C09 | C14 | C15 | 120.1° | 119.8° |
| C09 | C14 | C13 | 119.8° | 121.8° |
| C10 | C11 | N12 | 113.7° | 108.5° |
| C11 | C10 | H6 | 108.2° | 109.4° |
| C11 | C10 | H7 | 108.3° | 109.4° |
| C10 | C11 | H8 | 108.4° | 109.6° |
| C10 | C11 | H9 | 108.4° | 109.6° |
| C15 | C14 | C13 | 120.2° | 118.4° |
| C14 | C15 | H12 | 120.0° | 119.8° |
| C14 | C13 | N12 | 112.2° | 110.5° |
| C14 | C13 | H10 | 108.8° | 109.2° |
| C14 | C13 | H11 | 108.8° | 109.2° |
| C11 | N12 | C13 | 113.1° | 110.3° |
| N12 | C11 | H8 | 108.4° | 109.6° |
| N12 | C11 | H9 | 108.4° | 109.6° |
| C11 | N12 | H15 | 108.6° | 111.0° |
| N12 | C13 | H10 | 108.8° | 109.2° |
| N12 | C13 | H11 | 108.8° | 109.3° |
| C13 | N12 | H15 | 108.5° | 110.9° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.3° |
| H8 | C11 | H9 | 109.4° | 109.8° |
| H10 | C13 | H11 | 109.4° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C19 | N02 | C01 | 0.2° | 0.2° |
| O20 | C19 | N02 | C17 | 179.9° | 179.7° |
| O20 | C19 | N02 | N03 | 179.8° | 180.0° |
| O20 | C19 | C17 | CL18 | 0.1° | 0.2° |
| O20 | C19 | C17 | C05 | 180.0° | 179.8° |
| C01 | N02 | C19 | N03 | 180.0° | 179.7° |
| C01 | N02 | C19 | C17 | 179.9° | 180.0° |
| C01 | N02 | N03 | C04 | 179.9° | 179.7° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| N02 | C19 | C17 | CL18 | 180.0° | 180.0° |
| N02 | C19 | C17 | C05 | 0.1° | 0.0° |
| C19 | N02 | N03 | C04 | 0.1° | 0.6° |
| C19 | N02 | C01 | H1 | 180.0° | 90.0° |
| C19 | N02 | C01 | H2 | 60.0° | 150.0° |
| C19 | N02 | C01 | H3 | 60.0° | 30.0° |
| C17 | C19 | N02 | N03 | 0.1° | 0.3° |
| C19 | C17 | CL18 | C05 | 179.8° | 180.0° |
| C19 | C17 | C05 | C04 | 0.5° | 0.0° |
| C19 | C17 | C05 | N06 | 180.0° | 180.0° |
| N02 | N03 | C04 | C05 | 0.5° | 0.6° |
| N03 | N02 | C01 | H1 | 0.0° | 89.7° |
| N03 | N02 | C01 | H2 | 120.0° | 30.2° |
| N03 | N02 | C01 | H3 | 120.0° | 150.3° |
| N02 | N03 | C04 | H4 | 179.5° | 179.7° |
| CL18 | C17 | C05 | C04 | 179.7° | 179.9° |
| CL18 | C17 | C05 | N06 | 0.2° | 0.0° |
| C17 | C05 | C04 | N03 | 0.7° | 0.4° |
| C17 | C05 | C04 | N06 | 179.5° | 179.9° |
| C17 | C05 | N06 | C07 | 166.0° | 121.6° |
| C17 | C05 | C04 | H4 | 179.3° | 180.0° |
| C17 | C05 | N06 | H14 | 14.0° | 58.4° |
| N03 | C04 | C05 | H4 | 180.0° | 179.6° |
| N03 | C04 | C05 | N06 | 179.8° | 179.7° |
| C04 | C05 | N06 | C07 | 14.5° | 58.3° |
| C04 | C05 | N06 | H14 | 165.5° | 121.7° |
| C05 | N06 | C07 | H14 | 180.0° | 180.0° |
| C05 | N06 | C07 | C08 | 30.9° | 172.4° |
| C05 | N06 | C07 | C16 | 150.1° | 8.0° |
| N06 | C05 | C04 | H4 | 0.2° | 0.1° |
| N06 | C07 | C08 | C16 | 179.0° | 179.7° |
| N06 | C07 | C08 | C09 | 180.0° | 179.7° |
| N06 | C07 | C16 | C15 | 179.8° | 179.7° |
| N06 | C07 | C08 | H5 | 0.0° | 0.4° |
| N06 | C07 | C16 | H13 | 0.2° | 0.4° |
| C07 | C08 | C09 | H5 | 180.0° | 179.9° |
| C08 | C07 | C16 | C15 | 0.8° | 0.1° |
| C07 | C08 | C09 | C10 | 179.4° | 179.8° |
| C07 | C08 | C09 | C14 | 0.8° | 0.1° |
| C08 | C07 | C16 | H13 | 179.3° | 180.0° |
| C08 | C07 | N06 | H14 | 149.1° | 7.6° |
| C16 | C07 | C08 | C09 | 1.0° | 0.0° |
| C07 | C16 | C15 | H13 | 180.0° | 179.9° |
| C07 | C16 | C15 | C14 | 0.2° | 0.2° |
| C16 | C07 | C08 | H5 | 179.0° | 179.9° |
| C07 | C16 | C15 | H12 | 179.8° | 180.0° |
| C16 | C07 | N06 | H14 | 29.8° | 172.0° |
| C08 | C09 | C10 | C14 | 179.8° | 179.9° |
| C08 | C09 | C10 | C11 | 173.2° | 163.2° |
| C08 | C09 | C14 | C15 | 0.3° | 0.2° |
| C08 | C09 | C14 | C13 | 179.8° | 179.7° |
| C08 | C09 | C10 | H6 | 66.1° | 76.6° |
| C08 | C09 | C10 | H7 | 52.5° | 43.1° |
| C16 | C15 | C14 | C09 | 0.0° | 0.2° |
| C16 | C15 | C14 | H12 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 179.9° | 179.7° |
| C09 | C10 | C11 | H6 | 120.7° | 120.2° |
| C09 | C10 | C11 | H7 | 120.7° | 120.2° |
| C10 | C09 | C14 | C15 | 179.9° | 179.7° |
| C10 | C09 | C14 | C13 | 0.0° | 0.4° |
| C09 | C10 | C11 | N12 | 18.0° | 50.4° |
| C10 | C09 | C08 | H5 | 0.7° | 0.2° |
| C09 | C10 | H6 | H7 | 117.8° | 119.8° |
| C09 | C10 | C11 | H8 | 102.7° | 170.1° |
| C09 | C10 | C11 | H9 | 138.6° | 69.3° |
| C14 | C09 | C10 | C11 | 7.0° | 16.9° |
| C09 | C14 | C15 | C13 | 179.9° | 179.9° |
| C09 | C14 | C13 | N12 | 32.2° | 17.5° |
| C14 | C09 | C08 | H5 | 179.2° | 180.0° |
| C14 | C09 | C10 | H6 | 113.7° | 103.2° |
| C14 | C09 | C10 | H7 | 127.7° | 137.1° |
| C09 | C14 | C13 | H10 | 152.6° | 102.7° |
| C09 | C14 | C13 | H11 | 88.2° | 137.8° |
| C09 | C14 | C15 | H12 | 180.0° | 179.9° |
| C10 | C11 | N12 | H8 | 120.6° | 119.7° |
| C10 | C11 | N12 | H9 | 120.7° | 119.7° |
| C10 | C11 | N12 | C13 | 50.8° | 71.3° |
| C11 | C10 | H6 | H7 | 117.8° | 119.7° |
| C10 | C11 | H8 | H9 | 118.1° | 120.5° |
| C10 | C11 | N12 | H15 | 171.3° | 52.1° |
| C15 | C14 | C13 | N12 | 147.7° | 162.6° |
| C15 | C14 | C13 | H10 | 27.3° | 77.2° |
| C15 | C14 | C13 | H11 | 91.9° | 42.3° |
| C14 | C15 | C16 | H13 | 179.8° | 179.9° |
| C14 | C13 | N12 | C11 | 58.0° | 52.5° |
| C14 | C13 | N12 | H10 | 120.4° | 120.2° |
| C14 | C13 | N12 | H11 | 120.4° | 120.3° |
| C14 | C13 | H10 | H11 | 118.7° | 119.5° |
| C13 | C14 | C15 | H12 | 0.1° | 0.2° |
| C14 | C13 | N12 | H15 | 178.6° | 70.9° |
| C11 | N12 | C13 | H15 | 120.6° | 123.4° |
| N12 | C11 | C10 | H6 | 138.7° | 69.7° |
| N12 | C11 | C10 | H7 | 102.7° | 170.6° |
| N12 | C11 | H8 | H9 | 118.1° | 120.5° |
| C11 | N12 | C13 | H10 | 178.5° | 67.7° |
| C11 | N12 | C13 | H11 | 62.4° | 172.8° |
| C13 | N12 | C11 | H8 | 69.9° | 169.1° |
| C13 | N12 | C11 | H9 | 171.4° | 48.4° |
| N12 | C13 | H10 | H11 | 118.7° | 119.5° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H6 | C10 | C11 | H8 | 18.0° | 49.9° |
| H6 | C10 | C11 | H9 | 100.7° | 170.6° |
| H7 | C10 | C11 | H8 | 136.6° | 69.7° |
| H7 | C10 | C11 | H9 | 17.9° | 50.9° |
| H8 | C11 | N12 | H15 | 50.7° | 67.6° |
| H9 | C11 | N12 | H15 | 68.0° | 171.8° |
| H10 | C13 | N12 | H15 | 61.0° | 168.9° |
| H11 | C13 | N12 | H15 | 58.2° | 49.3° |
| H12 | C15 | C16 | H13 | 0.2° | 0.0° |
