EQK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C29 | doub | 1.33Å | 1.43Å | Aromatic |
| N12 | C31 | sing | 1.32Å | 1.48Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.52Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C15 | N08 | sing | 1.32Å | 1.48Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.49Å | Aromatic |
| C20 | C22 | doub | 1.35Å | 1.43Å | Aromatic |
| C20 | C16 | sing | 1.48Å | 1.51Å | |
| C20 | S01 | sing | 1.76Å | 1.50Å | Aromatic |
| C21 | C24 | sing | 1.38Å | 1.52Å | Aromatic |
| C21 | C16 | doub | 1.40Å | 1.48Å | Aromatic |
| C22 | C26 | sing | 1.51Å | 1.51Å | |
| C22 | N09 | sing | 1.31Å | 1.54Å | Aromatic |
| C24 | N08 | doub | 1.32Å | 1.48Å | Aromatic |
| C26 | F02 | sing | 1.40Å | 1.35Å | |
| C26 | F03 | sing | 1.40Å | 1.35Å | |
| C26 | F04 | sing | 1.40Å | 1.35Å | |
| C28 | C27 | sing | 1.47Å | 1.50Å | |
| C28 | C29 | sing | 1.41Å | 1.47Å | Aromatic |
| C28 | C30 | doub | 1.41Å | 1.48Å | Aromatic |
| C14 | C18 | sing | 1.53Å | 1.53Å | |
| C14 | C19 | sing | 1.53Å | 1.53Å | |
| C14 | C23 | sing | 1.47Å | 1.52Å | |
| C23 | N11 | trip | 1.14Å | 1.13Å | |
| C25 | N09 | doub | 1.30Å | 1.39Å | Aromatic |
| C25 | N10 | sing | 1.39Å | 1.43Å | |
| C25 | S01 | sing | 1.71Å | 1.53Å | Aromatic |
| C27 | N10 | sing | 1.35Å | 1.42Å | |
| C27 | O07 | doub | 1.22Å | 1.17Å | |
| C29 | O05 | sing | 1.35Å | 1.38Å | |
| C30 | N13 | sing | 1.33Å | 1.43Å | Aromatic |
| C30 | O06 | sing | 1.35Å | 1.39Å | |
| C31 | N13 | doub | 1.32Å | 1.48Å | Aromatic |
| C32 | O05 | sing | 1.43Å | 1.39Å | |
| C33 | O06 | sing | 1.43Å | 1.39Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C31 | H11 | sing | 1.08Å | 1.08Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| C32 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.09Å | 1.10Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| C33 | H16 | sing | 1.09Å | 1.10Å | |
| C33 | H17 | sing | 1.09Å | 1.10Å | |
| N10 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | N12 | C31 | 120.0° | 121.1° |
| N12 | C29 | C28 | 119.1° | 118.8° |
| N12 | C29 | O05 | 119.7° | 120.6° |
| N12 | C31 | N13 | 120.3° | 122.3° |
| N12 | C31 | H11 | 119.9° | 118.8° |
| C17 | C15 | C14 | 120.3° | 119.6° |
| C17 | C15 | N08 | 120.6° | 120.9° |
| C15 | C17 | C16 | 119.0° | 119.0° |
| C15 | C17 | H1 | 120.5° | 120.4° |
| C14 | C15 | N08 | 119.1° | 119.5° |
| C15 | C14 | C18 | 108.9° | 109.5° |
| C15 | C14 | C19 | 108.9° | 109.5° |
| C15 | C14 | C23 | 108.7° | 109.4° |
| C15 | N08 | C24 | 120.3° | 122.1° |
| C17 | C16 | C20 | 121.3° | 120.9° |
| C17 | C16 | C21 | 120.1° | 118.1° |
| C16 | C17 | H1 | 120.5° | 120.6° |
| C22 | C20 | C16 | 124.8° | 126.0° |
| C22 | C20 | S01 | 107.7° | 107.9° |
| C20 | C22 | C26 | 128.2° | 122.8° |
| C20 | C22 | N09 | 108.3° | 114.3° |
| C16 | C20 | S01 | 127.4° | 126.1° |
| C20 | C16 | C21 | 118.4° | 120.9° |
| C20 | S01 | C25 | 107.0° | 90.4° |
| C24 | C21 | C16 | 120.5° | 118.9° |
| C21 | C24 | N08 | 119.5° | 120.9° |
| C24 | C21 | H3 | 119.7° | 120.6° |
| C21 | C24 | H4 | 120.3° | 119.5° |
| C16 | C21 | H3 | 119.8° | 120.5° |
| C26 | C22 | N09 | 123.5° | 122.9° |
| C22 | C26 | F02 | 108.6° | 109.5° |
| C22 | C26 | F03 | 109.3° | 109.5° |
| C22 | C26 | F04 | 110.1° | 109.5° |
| C22 | N09 | C25 | 108.4° | 117.1° |
| N08 | C24 | H4 | 120.3° | 119.6° |
| F02 | C26 | F03 | 110.4° | 109.4° |
| F02 | C26 | F04 | 108.9° | 109.5° |
| F03 | C26 | F04 | 109.5° | 109.4° |
| C27 | C28 | C29 | 121.0° | 121.1° |
| C27 | C28 | C30 | 117.4° | 120.9° |
| C28 | C27 | N10 | 117.1° | 120.0° |
| C28 | C27 | O07 | 122.2° | 120.0° |
| C29 | C28 | C30 | 121.6° | 118.0° |
| C28 | C29 | O05 | 121.2° | 120.6° |
| C28 | C30 | N13 | 118.9° | 118.8° |
| C28 | C30 | O06 | 121.0° | 120.6° |
| C18 | C14 | C19 | 109.6° | 109.5° |
| C18 | C14 | C23 | 109.7° | 109.4° |
| C14 | C18 | H5 | 109.5° | 109.4° |
| C14 | C18 | H6 | 109.5° | 109.5° |
| C14 | C18 | H7 | 109.5° | 109.5° |
| C19 | C14 | C23 | 111.0° | 109.5° |
| C14 | C19 | H8 | 109.5° | 109.5° |
| C14 | C19 | H9 | 109.5° | 109.5° |
| C14 | C19 | H10 | 109.5° | 109.5° |
| C14 | C23 | N11 | 179.5° | 180.0° |
| N09 | C25 | N10 | 122.9° | 124.8° |
| N09 | C25 | S01 | 108.6° | 110.3° |
| N10 | C25 | S01 | 128.3° | 124.9° |
| C25 | N10 | C27 | 121.0° | 120.0° |
| C25 | N10 | H2 | 119.5° | 120.0° |
| N10 | C27 | O07 | 120.7° | 120.0° |
| C27 | N10 | H2 | 119.5° | 120.0° |
| C29 | O05 | C32 | 113.9° | 117.0° |
| N13 | C30 | O06 | 120.1° | 120.6° |
| C30 | N13 | C31 | 120.1° | 121.1° |
| C30 | O06 | C33 | 116.2° | 117.0° |
| N13 | C31 | H11 | 119.8° | 118.9° |
| O05 | C32 | H12 | 109.5° | 109.5° |
| O05 | C32 | H13 | 109.5° | 109.5° |
| O05 | C32 | H14 | 109.5° | 109.5° |
| O06 | C33 | H15 | 109.5° | 109.5° |
| O06 | C33 | H16 | 109.5° | 109.5° |
| O06 | C33 | H17 | 109.5° | 109.5° |
| H5 | C18 | H6 | 109.4° | 109.5° |
| H5 | C18 | H7 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H8 | C19 | H10 | 109.5° | 109.4° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H12 | C32 | H13 | 109.5° | 109.4° |
| H12 | C32 | H14 | 109.5° | 109.5° |
| H13 | C32 | H14 | 109.4° | 109.5° |
| H15 | C33 | H16 | 109.4° | 109.4° |
| H15 | C33 | H17 | 109.5° | 109.5° |
| H16 | C33 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C29 | C28 | C27 | 179.1° | 180.0° |
| N12 | C29 | C28 | O05 | 178.7° | 179.9° |
| N12 | C29 | C28 | C30 | 1.0° | 0.1° |
| C29 | N12 | C31 | N13 | 0.1° | 0.0° |
| N12 | C29 | O05 | C32 | 17.4° | 0.1° |
| C29 | N12 | C31 | H11 | 179.9° | 180.0° |
| C31 | N12 | C29 | C28 | 0.7° | 0.0° |
| C31 | N12 | C29 | O05 | 179.4° | 179.9° |
| N12 | C31 | N13 | C30 | 0.3° | 0.0° |
| N12 | C31 | N13 | H11 | 180.0° | 180.0° |
| C17 | C15 | C14 | N08 | 180.0° | 179.8° |
| C15 | C17 | C16 | H1 | 180.0° | 179.9° |
| C15 | C17 | C16 | C20 | 177.5° | 180.0° |
| C15 | C17 | C16 | C21 | 2.4° | 0.1° |
| C17 | C15 | N08 | C24 | 0.0° | 0.1° |
| C17 | C15 | C14 | C18 | 170.1° | 165.0° |
| C17 | C15 | C14 | C19 | 50.7° | 74.9° |
| C17 | C15 | C14 | C23 | 70.4° | 45.1° |
| C14 | C15 | C17 | C16 | 179.0° | 180.0° |
| C14 | C15 | N08 | C24 | 180.0° | 179.7° |
| C15 | C14 | C18 | C19 | 119.0° | 120.0° |
| C15 | C14 | C18 | C23 | 118.8° | 120.0° |
| C15 | C14 | C19 | C23 | 119.6° | 120.0° |
| C15 | C14 | C23 | N11 | 6.6° | 140.9° |
| C14 | C15 | C17 | H1 | 1.1° | 0.1° |
| C15 | C14 | C18 | H5 | 180.0° | 60.0° |
| C15 | C14 | C18 | H6 | 60.0° | 180.0° |
| C15 | C14 | C18 | H7 | 60.0° | 60.0° |
| C15 | C14 | C19 | H8 | 180.0° | 60.0° |
| C15 | C14 | C19 | H9 | 60.0° | 180.0° |
| C15 | C14 | C19 | H10 | 60.0° | 60.0° |
| N08 | C15 | C17 | C16 | 1.1° | 0.2° |
| C15 | N08 | C24 | C21 | 0.3° | 0.6° |
| N08 | C15 | C14 | C18 | 9.8° | 14.8° |
| N08 | C15 | C14 | C19 | 129.3° | 105.3° |
| N08 | C15 | C14 | C23 | 109.6° | 134.8° |
| N08 | C15 | C17 | H1 | 178.9° | 179.7° |
| C15 | N08 | C24 | H4 | 179.7° | 179.8° |
| C17 | C16 | C20 | C22 | 173.0° | 130.0° |
| C17 | C16 | C20 | C21 | 175.2° | 180.0° |
| C17 | C16 | C20 | S01 | 2.6° | 49.7° |
| C17 | C16 | C21 | C24 | 2.7° | 0.6° |
| C17 | C16 | C21 | H3 | 177.3° | 179.7° |
| C22 | C20 | C16 | S01 | 175.6° | 179.7° |
| C22 | C20 | C16 | C21 | 2.2° | 49.9° |
| C20 | C22 | C26 | N09 | 179.1° | 179.9° |
| C20 | C22 | C26 | F02 | 63.0° | 77.2° |
| C20 | C22 | C26 | F03 | 57.5° | 162.8° |
| C20 | C22 | C26 | F04 | 177.8° | 42.8° |
| C20 | C22 | N09 | C25 | 0.2° | 0.0° |
| C22 | C20 | S01 | C25 | 1.2° | 0.3° |
| C20 | C16 | C21 | C24 | 177.9° | 179.5° |
| C16 | C20 | C22 | C26 | 3.8° | 0.1° |
| C16 | C20 | C22 | N09 | 177.0° | 180.0° |
| C16 | C20 | S01 | C25 | 177.5° | 179.9° |
| C20 | C16 | C17 | H1 | 2.5° | 0.1° |
| C20 | C16 | C21 | H3 | 2.1° | 0.3° |
| S01 | C20 | C16 | C21 | 177.8° | 130.4° |
| S01 | C20 | C22 | C26 | 179.9° | 179.8° |
| S01 | C20 | C22 | N09 | 0.7° | 0.3° |
| C20 | S01 | C25 | N09 | 1.4° | 0.3° |
| C20 | S01 | C25 | N10 | 177.7° | 179.9° |
| C24 | C21 | C16 | H3 | 180.0° | 179.1° |
| C21 | C24 | N08 | H4 | 180.0° | 179.2° |
| C16 | C21 | C24 | N08 | 1.7° | 0.8° |
| C21 | C16 | C17 | H1 | 177.6° | 180.0° |
| C16 | C21 | C24 | H4 | 178.3° | 180.0° |
| C22 | C26 | F02 | F03 | 119.8° | 120.0° |
| C22 | C26 | F02 | F04 | 119.9° | 120.1° |
| C22 | C26 | F03 | F04 | 120.7° | 120.0° |
| C26 | C22 | N09 | C25 | 179.1° | 180.0° |
| N09 | C22 | C26 | F02 | 117.9° | 102.7° |
| N09 | C22 | C26 | F03 | 121.6° | 17.3° |
| N09 | C22 | C26 | F04 | 1.3° | 137.3° |
| C22 | N09 | C25 | N10 | 177.5° | 180.0° |
| C22 | N09 | C25 | S01 | 1.0° | 0.2° |
| N08 | C24 | C21 | H3 | 178.4° | 180.0° |
| F02 | C26 | F03 | F04 | 119.9° | 120.0° |
| C27 | C28 | C29 | C30 | 178.1° | 179.9° |
| C28 | C27 | N10 | C25 | 176.5° | 180.0° |
| C28 | C27 | N10 | O07 | 178.6° | 179.9° |
| C27 | C28 | C29 | O05 | 2.2° | 0.1° |
| C27 | C28 | C30 | N13 | 178.8° | 180.0° |
| C27 | C28 | C30 | O06 | 1.3° | 0.0° |
| C28 | C27 | N10 | H2 | 3.5° | 0.1° |
| C29 | C28 | C27 | N10 | 148.7° | 89.9° |
| C29 | C28 | C27 | O07 | 32.7° | 89.9° |
| C29 | C28 | C30 | N13 | 0.7° | 0.0° |
| C29 | C28 | C30 | O06 | 179.5° | 180.0° |
| C28 | C29 | O05 | C32 | 161.3° | 180.0° |
| C30 | C28 | C27 | N10 | 33.1° | 90.1° |
| C30 | C28 | C27 | O07 | 145.5° | 90.0° |
| C30 | C28 | C29 | O05 | 179.7° | 180.0° |
| C28 | C30 | N13 | O06 | 179.8° | 180.0° |
| C28 | C30 | N13 | C31 | 0.0° | 0.0° |
| C28 | C30 | O06 | C33 | 175.8° | 180.0° |
| C18 | C14 | C19 | C23 | 121.4° | 120.0° |
| C18 | C14 | C23 | N11 | 112.4° | 99.1° |
| C14 | C18 | H5 | H6 | 120.0° | 120.0° |
| C14 | C18 | H5 | H7 | 120.0° | 120.0° |
| C14 | C18 | H6 | H7 | 120.0° | 120.0° |
| C18 | C14 | C19 | H8 | 61.0° | 180.0° |
| C18 | C14 | C19 | H9 | 179.0° | 60.0° |
| C18 | C14 | C19 | H10 | 59.1° | 60.0° |
| C19 | C14 | C23 | N11 | 126.3° | 20.9° |
| C19 | C14 | C18 | H5 | 61.0° | 60.0° |
| C19 | C14 | C18 | H6 | 59.0° | 60.0° |
| C19 | C14 | C18 | H7 | 179.0° | 180.0° |
| C14 | C19 | H8 | H9 | 120.0° | 120.0° |
| C14 | C19 | H8 | H10 | 120.0° | 120.0° |
| C14 | C19 | H9 | H10 | 120.0° | 120.0° |
| C23 | C14 | C18 | H5 | 61.2° | 180.0° |
| C23 | C14 | C18 | H6 | 178.8° | 60.0° |
| C23 | C14 | C18 | H7 | 58.8° | 60.0° |
| C23 | C14 | C19 | H8 | 60.4° | 60.0° |
| C23 | C14 | C19 | H9 | 59.6° | 60.0° |
| C23 | C14 | C19 | H10 | 179.6° | 180.0° |
| N09 | C25 | N10 | S01 | 175.8° | 179.8° |
| N09 | C25 | N10 | C27 | 173.0° | 0.1° |
| N09 | C25 | N10 | H2 | 7.0° | 180.0° |
| C25 | N10 | C27 | H2 | 180.0° | 179.9° |
| C25 | N10 | C27 | O07 | 2.1° | 0.1° |
| S01 | C25 | N10 | C27 | 11.1° | 179.6° |
| S01 | C25 | N10 | H2 | 168.9° | 0.2° |
| O07 | C27 | N10 | H2 | 177.9° | 180.0° |
| C29 | O05 | C32 | H12 | 180.0° | 180.0° |
| C29 | O05 | C32 | H13 | 60.0° | 60.1° |
| C29 | O05 | C32 | H14 | 60.0° | 59.9° |
| N13 | C30 | O06 | C33 | 4.3° | 0.0° |
| C30 | N13 | C31 | H11 | 179.7° | 180.0° |
| O06 | C30 | N13 | C31 | 179.9° | 180.0° |
| C30 | O06 | C33 | H15 | 180.0° | 180.0° |
| C30 | O06 | C33 | H16 | 60.0° | 60.0° |
| C30 | O06 | C33 | H17 | 60.0° | 60.0° |
| O05 | C32 | H12 | H13 | 120.0° | 119.9° |
| O05 | C32 | H12 | H14 | 120.0° | 120.1° |
| O05 | C32 | H13 | H14 | 120.0° | 120.0° |
| O06 | C33 | H15 | H16 | 120.0° | 120.0° |
| O06 | C33 | H15 | H17 | 120.0° | 120.1° |
| O06 | C33 | H16 | H17 | 120.0° | 120.0° |
| H3 | C21 | C24 | H4 | 1.7° | 0.8° |
| H5 | C18 | H6 | H7 | 120.0° | 120.0° |
| H8 | C19 | H9 | H10 | 120.0° | 120.0° |
| H12 | C32 | H13 | H14 | 120.0° | 120.0° |
| H15 | C33 | H16 | H17 | 120.0° | 120.0° |
