EKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C16 | doub | 1.22Å | 1.24Å | |
| N15 | C08 | sing | 1.38Å | 1.37Å | |
| C16 | N18 | sing | 1.35Å | 1.39Å | |
| C16 | C09 | sing | 1.47Å | 1.49Å | |
| C08 | C09 | doub | 1.41Å | 1.44Å | Aromatic |
| C08 | N07 | sing | 1.32Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C21 | C19 | sing | 1.53Å | 1.54Å | |
| N07 | C05 | doub | 1.32Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C10 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.42Å | Aromatic |
| C05 | N04 | sing | 1.38Å | 1.42Å | |
| C06 | C01 | sing | 1.47Å | 1.47Å | |
| C19 | N04 | sing | 1.46Å | 1.49Å | |
| N04 | C03 | sing | 1.34Å | 1.46Å | |
| C01 | O14 | doub | 1.22Å | 1.22Å | |
| C01 | N02 | sing | 1.35Å | 1.44Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C03 | N02 | sing | 1.34Å | 1.41Å | |
| C03 | O13 | doub | 1.22Å | 1.22Å | |
| N02 | C11 | sing | 1.46Å | 1.52Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| N15 | H12 | sing | 0.97Å | 1.00Å | |
| N15 | H13 | sing | 0.97Å | 1.00Å | |
| N18 | H14 | sing | 0.97Å | 1.00Å | |
| N18 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C16 | N18 | 115.4° | 120.0° |
| O17 | C16 | C09 | 121.4° | 120.0° |
| N15 | C08 | C09 | 123.0° | 119.4° |
| N15 | C08 | N07 | 114.2° | 119.5° |
| C08 | N15 | H12 | 109.5° | 120.1° |
| C08 | N15 | H13 | 109.5° | 120.0° |
| N18 | C16 | C09 | 123.1° | 120.0° |
| C16 | N18 | H14 | 120.0° | 120.0° |
| C16 | N18 | H15 | 120.0° | 120.0° |
| C16 | C09 | C08 | 120.6° | 120.5° |
| C16 | C09 | C10 | 124.1° | 120.5° |
| C09 | C08 | N07 | 122.8° | 121.1° |
| C08 | C09 | C10 | 115.2° | 119.0° |
| C08 | N07 | C05 | 119.6° | 121.7° |
| C09 | C10 | C06 | 123.1° | 118.0° |
| C09 | C10 | H1 | 118.5° | 121.0° |
| C20 | C21 | C19 | 61.0° | 60.0° |
| C21 | C20 | C19 | 60.5° | 60.0° |
| C21 | C20 | H8 | 119.9° | 117.5° |
| C21 | C20 | H9 | 119.9° | 117.5° |
| C20 | C21 | H10 | 119.8° | 117.5° |
| C20 | C21 | H11 | 119.8° | 117.5° |
| C21 | C19 | C20 | 58.5° | 60.0° |
| C21 | C19 | N04 | 124.4° | 117.5° |
| C21 | C19 | H7 | 112.7° | 117.5° |
| C19 | C21 | H10 | 119.8° | 117.5° |
| C19 | C21 | H11 | 119.8° | 117.5° |
| N07 | C05 | C06 | 121.2° | 120.4° |
| N07 | C05 | N04 | 120.0° | 121.1° |
| C20 | C19 | N04 | 124.2° | 117.5° |
| C20 | C19 | H7 | 112.6° | 117.5° |
| C19 | C20 | H8 | 119.9° | 117.5° |
| C19 | C20 | H9 | 119.9° | 117.5° |
| C10 | C06 | C05 | 118.0° | 119.8° |
| C10 | C06 | C01 | 120.6° | 121.8° |
| C06 | C10 | H1 | 118.5° | 121.0° |
| C06 | C05 | N04 | 118.8° | 118.5° |
| C05 | C06 | C01 | 121.3° | 118.4° |
| C05 | N04 | C19 | 123.3° | 119.6° |
| C05 | N04 | C03 | 121.3° | 120.8° |
| C06 | C01 | O14 | 123.4° | 120.9° |
| C06 | C01 | N02 | 118.1° | 118.2° |
| C19 | N04 | C03 | 115.4° | 119.6° |
| N04 | C19 | H7 | 113.6° | 115.6° |
| N04 | C03 | N02 | 119.3° | 123.0° |
| N04 | C03 | O13 | 120.3° | 118.5° |
| O14 | C01 | N02 | 118.5° | 120.9° |
| C01 | N02 | C03 | 121.2° | 121.1° |
| C01 | N02 | C11 | 120.9° | 119.5° |
| C12 | C11 | N02 | 114.7° | 109.5° |
| C12 | C11 | H2 | 108.2° | 109.5° |
| C12 | C11 | H3 | 108.2° | 109.5° |
| C11 | C12 | H4 | 109.5° | 109.5° |
| C11 | C12 | H5 | 109.4° | 109.5° |
| C11 | C12 | H6 | 109.4° | 109.5° |
| N02 | C03 | O13 | 120.4° | 118.5° |
| C03 | N02 | C11 | 118.0° | 119.5° |
| N02 | C11 | H2 | 108.1° | 109.5° |
| N02 | C11 | H3 | 108.2° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.4° |
| H4 | C12 | H6 | 109.4° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 115.6° |
| H10 | C21 | H11 | 109.5° | 115.6° |
| H12 | N15 | H13 | 109.4° | 119.9° |
| H14 | N18 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C16 | N18 | C09 | 179.6° | 180.0° |
| O17 | C16 | C09 | C08 | 4.6° | 6.5° |
| O17 | C16 | C09 | C10 | 175.2° | 173.5° |
| O17 | C16 | N18 | H14 | 0.0° | 180.0° |
| O17 | C16 | N18 | H15 | 180.0° | 0.0° |
| N15 | C08 | C09 | C16 | 0.3° | 0.1° |
| N15 | C08 | C09 | N07 | 179.9° | 179.9° |
| N15 | C08 | C09 | C10 | 179.9° | 179.9° |
| N15 | C08 | N07 | C05 | 179.7° | 180.0° |
| C08 | N15 | H12 | H13 | 120.0° | 179.9° |
| N18 | C16 | C09 | C08 | 175.8° | 173.4° |
| N18 | C16 | C09 | C10 | 4.4° | 6.5° |
| C16 | N18 | H14 | H15 | 179.9° | 180.0° |
| C16 | C09 | C08 | C10 | 179.8° | 180.0° |
| C16 | C09 | C08 | N07 | 179.9° | 180.0° |
| C16 | C09 | C10 | C06 | 179.9° | 180.0° |
| C16 | C09 | C10 | H1 | 0.1° | 0.1° |
| C09 | C16 | N18 | H14 | 179.6° | 0.0° |
| C09 | C16 | N18 | H15 | 0.4° | 180.0° |
| C09 | C08 | N07 | C05 | 0.1° | 0.0° |
| C08 | C09 | C10 | C06 | 0.1° | 0.0° |
| C08 | C09 | C10 | H1 | 179.9° | 180.0° |
| C09 | C08 | N15 | H12 | 179.9° | 27.7° |
| C09 | C08 | N15 | H13 | 59.9° | 152.1° |
| N07 | C08 | C09 | C10 | 0.1° | 0.0° |
| C08 | N07 | C05 | C06 | 0.3° | 0.0° |
| C08 | N07 | C05 | N04 | 179.8° | 180.0° |
| N07 | C08 | N15 | H12 | 0.0° | 152.2° |
| N07 | C08 | N15 | H13 | 120.0° | 27.9° |
| C09 | C10 | C06 | H1 | 180.0° | 180.0° |
| C09 | C10 | C06 | C05 | 0.1° | 0.0° |
| C09 | C10 | C06 | C01 | 180.0° | 180.0° |
| C20 | C21 | C19 | H10 | 109.7° | 107.5° |
| C20 | C21 | C19 | H11 | 109.7° | 107.5° |
| C21 | C20 | C19 | H8 | 109.6° | 107.5° |
| C21 | C20 | C19 | H9 | 109.6° | 107.5° |
| C20 | C21 | C19 | N04 | 112.3° | 107.5° |
| C20 | C21 | C19 | H7 | 103.4° | 107.5° |
| C21 | C20 | H8 | H9 | 144.5° | 145.8° |
| C20 | C21 | H10 | H11 | 144.2° | 145.7° |
| C21 | C19 | N04 | C05 | 47.1° | 47.3° |
| C21 | C19 | N04 | H7 | 144.0° | 145.6° |
| C21 | C19 | N04 | C03 | 132.4° | 133.1° |
| C19 | C21 | H10 | H11 | 144.2° | 145.7° |
| N07 | C05 | C06 | C10 | 0.3° | 0.0° |
| N07 | C05 | C06 | N04 | 179.5° | 180.0° |
| N07 | C05 | C06 | C01 | 179.8° | 180.0° |
| N07 | C05 | N04 | C19 | 0.7° | 0.1° |
| N07 | C05 | N04 | C03 | 179.8° | 179.7° |
| C20 | C19 | N04 | C05 | 119.6° | 115.9° |
| C20 | C19 | N04 | H7 | 143.5° | 145.7° |
| C20 | C19 | N04 | C03 | 59.9° | 64.4° |
| C19 | C20 | H8 | H9 | 144.5° | 145.6° |
| C10 | C06 | C05 | C01 | 179.9° | 180.0° |
| C10 | C06 | C05 | N04 | 179.8° | 180.0° |
| C10 | C06 | C01 | O14 | 0.1° | 0.0° |
| C10 | C06 | C01 | N02 | 179.9° | 179.7° |
| C06 | C05 | N04 | C19 | 179.8° | 180.0° |
| C06 | C05 | N04 | C03 | 0.3° | 0.3° |
| C05 | C06 | C01 | O14 | 179.8° | 180.0° |
| C05 | C06 | C01 | N02 | 0.2° | 0.3° |
| C05 | C06 | C10 | H1 | 179.9° | 180.0° |
| N04 | C05 | C06 | C01 | 0.3° | 0.0° |
| C05 | N04 | C19 | C03 | 179.5° | 179.7° |
| C05 | N04 | C03 | N02 | 0.2° | 0.3° |
| C05 | N04 | C03 | O13 | 179.9° | 179.7° |
| C05 | N04 | C19 | H7 | 96.9° | 98.4° |
| C06 | C01 | O14 | N02 | 180.0° | 179.7° |
| C06 | C01 | N02 | C03 | 0.1° | 0.3° |
| C06 | C01 | N02 | C11 | 180.0° | 179.7° |
| C01 | C06 | C10 | H1 | 0.0° | 0.0° |
| C19 | N04 | C03 | N02 | 179.7° | 180.0° |
| C19 | N04 | C03 | O13 | 0.4° | 0.0° |
| N04 | C19 | C20 | H8 | 3.0° | 145.0° |
| N04 | C19 | C20 | H9 | 137.8° | 0.0° |
| N04 | C19 | C21 | H10 | 138.0° | 0.0° |
| N04 | C19 | C21 | H11 | 2.6° | 145.0° |
| N04 | C03 | N02 | C01 | 0.1° | 0.0° |
| N04 | C03 | N02 | O13 | 179.9° | 180.0° |
| N04 | C03 | N02 | C11 | 180.0° | 180.0° |
| C03 | N04 | C19 | H7 | 83.5° | 81.3° |
| O14 | C01 | N02 | C03 | 179.9° | 180.0° |
| O14 | C01 | N02 | C11 | 0.1° | 0.0° |
| C01 | N02 | C11 | C12 | 104.2° | 90.0° |
| C01 | N02 | C03 | C11 | 179.9° | 180.0° |
| C01 | N02 | C03 | O13 | 180.0° | 180.0° |
| C01 | N02 | C11 | H2 | 16.6° | 30.0° |
| C01 | N02 | C11 | H3 | 135.1° | 150.0° |
| C12 | C11 | N02 | C03 | 75.8° | 90.0° |
| C12 | C11 | N02 | H2 | 120.8° | 120.0° |
| C12 | C11 | N02 | H3 | 120.8° | 120.0° |
| C12 | C11 | H2 | H3 | 117.6° | 120.0° |
| C11 | C12 | H4 | H5 | 120.0° | 120.0° |
| C11 | C12 | H4 | H6 | 120.0° | 120.1° |
| C11 | C12 | H5 | H6 | 120.0° | 120.0° |
| C03 | N02 | C11 | H2 | 163.4° | 150.0° |
| C03 | N02 | C11 | H3 | 45.0° | 30.0° |
| O13 | C03 | N02 | C11 | 0.1° | 0.0° |
| N02 | C11 | H2 | H3 | 117.6° | 120.0° |
| N02 | C11 | C12 | H4 | 180.0° | 60.1° |
| N02 | C11 | C12 | H5 | 60.0° | 180.0° |
| N02 | C11 | C12 | H6 | 60.0° | 60.0° |
| H2 | C11 | C12 | H4 | 59.2° | 179.9° |
| H2 | C11 | C12 | H5 | 60.8° | 60.0° |
| H2 | C11 | C12 | H6 | 179.2° | 60.0° |
| H3 | C11 | C12 | H4 | 59.2° | 60.0° |
| H3 | C11 | C12 | H5 | 179.2° | 60.0° |
| H3 | C11 | C12 | H6 | 60.7° | 180.0° |
| H4 | C12 | H5 | H6 | 120.0° | 120.0° |
| H7 | C19 | C20 | H8 | 146.8° | 0.0° |
| H7 | C19 | C20 | H9 | 6.0° | 145.0° |
| H7 | C19 | C21 | H10 | 6.3° | 145.0° |
| H7 | C19 | C21 | H11 | 146.8° | 0.0° |
| H8 | C20 | C21 | H10 | 140.7° | 145.1° |
| H8 | C20 | C21 | H11 | 0.2° | 0.0° |
| H9 | C20 | C21 | H10 | 0.2° | 0.0° |
| H9 | C20 | C21 | H11 | 140.7° | 145.1° |
