Q3Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | PT1 | sing | 2.01Å | 1.95Å | |
| O20 | C18 | doub | 1.23Å | 1.24Å | |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | N26 | sing | 1.33Å | 1.38Å | Aromatic |
| C29 | C23 | sing | 1.51Å | 1.53Å | |
| C29 | N17 | sing | 1.49Å | 1.52Å | |
| C23 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | N17 | sing | 1.41Å | 1.43Å | |
| C18 | C9 | sing | 1.48Å | 1.50Å | |
| N26 | PT1 | sing | 2.02Å | 1.96Å | |
| N26 | C27 | doub | 1.33Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| PT1 | N2 | sing | 1.94Å | 1.95Å | |
| N17 | C16 | sing | 1.41Å | 1.43Å | |
| C9 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | O19 | doub | 1.23Å | 1.24Å | |
| C16 | C4 | sing | 1.48Å | 1.50Å | |
| C5 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C12 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.50Å | |
| O22 | C13 | doub | 1.23Å | 1.23Å | |
| C4 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.42Å | Aromatic |
| C13 | N14 | sing | 1.37Å | 1.41Å | |
| C3 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C15 | sing | 1.48Å | 1.51Å | |
| N14 | C15 | sing | 1.37Å | 1.41Å | |
| C15 | O21 | doub | 1.23Å | 1.23Å | |
| N2 | H46 | sing | 0.90Å | 1.00Å | |
| N2 | H32 | sing | 0.90Å | 1.00Å | |
| N1 | H45 | sing | 0.90Å | 1.00Å | |
| N1 | H30 | sing | 0.90Å | 1.00Å | |
| C25 | H40 | sing | 0.94Å | 1.08Å | |
| C24 | H39 | sing | 0.94Å | 1.08Å | |
| C28 | H42 | sing | 0.94Å | 1.08Å | |
| C27 | H41 | sing | 0.94Å | 1.08Å | |
| C29 | H43 | sing | 0.98Å | 1.10Å | |
| C29 | H44 | sing | 0.98Å | 1.10Å | |
| C3 | H34 | sing | 0.94Å | 1.08Å | |
| C8 | H35 | sing | 0.94Å | 1.08Å | |
| C10 | H36 | sing | 0.94Å | 1.08Å | |
| C11 | H37 | sing | 0.94Å | 1.08Å | |
| N14 | H38 | sing | 0.88Å | 1.00Å | |
| N1 | H31 | sing | 0.90Å | 1.00Å | |
| N2 | H33 | sing | 0.90Å | 1.00Å | |
| CL1 | PT1 | sing | 2.30Å | 15.16Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | PT1 | N26 | 90.6° | 163.4° |
| N1 | PT1 | N2 | 179.6° | 86.7° |
| PT1 | N1 | H45 | 109.5° | 111.0° |
| PT1 | N1 | H30 | 109.5° | 111.0° |
| PT1 | N1 | H31 | 109.5° | 110.9° |
| N1 | PT1 | CL1 | 102.7° | 93.1° |
| O20 | C18 | N17 | 123.7° | 120.6° |
| O20 | C18 | C9 | 120.0° | 121.8° |
| C25 | C24 | C23 | 119.9° | 119.4° |
| C24 | C25 | N26 | 120.8° | 123.7° |
| C24 | C25 | H40 | 119.6° | 118.3° |
| C25 | C24 | H39 | 120.1° | 120.3° |
| C24 | C23 | C29 | 120.5° | 121.6° |
| C24 | C23 | C28 | 119.1° | 117.2° |
| C23 | C24 | H39 | 120.0° | 120.4° |
| C25 | N26 | PT1 | 120.5° | 119.5° |
| C25 | N26 | C27 | 119.4° | 116.6° |
| N26 | C25 | H40 | 119.6° | 118.0° |
| C23 | C29 | N17 | 111.0° | 111.1° |
| C29 | C23 | C28 | 120.4° | 121.1° |
| C23 | C29 | H43 | 109.1° | 109.8° |
| C23 | C29 | H44 | 109.1° | 109.6° |
| C29 | N17 | C18 | 117.7° | 118.1° |
| C29 | N17 | C16 | 117.0° | 118.4° |
| N17 | C29 | H43 | 109.1° | 110.0° |
| N17 | C29 | H44 | 109.1° | 110.3° |
| C23 | C28 | C27 | 120.0° | 119.3° |
| C23 | C28 | H42 | 120.0° | 120.4° |
| N17 | C18 | C9 | 116.2° | 117.6° |
| C18 | N17 | C16 | 125.1° | 123.4° |
| C18 | C9 | C10 | 119.6° | 120.4° |
| C18 | C9 | C5 | 121.0° | 120.4° |
| PT1 | N26 | C27 | 120.1° | 123.5° |
| N26 | PT1 | N2 | 89.7° | 88.0° |
| N26 | PT1 | CL1 | 16.7° | 92.8° |
| N26 | C27 | C28 | 120.8° | 123.7° |
| N26 | C27 | H41 | 119.6° | 118.0° |
| C9 | C10 | C11 | 120.6° | 120.9° |
| C10 | C9 | C5 | 119.4° | 119.2° |
| C9 | C10 | H36 | 119.7° | 119.9° |
| C10 | C11 | C12 | 120.7° | 120.7° |
| C11 | C10 | H36 | 119.7° | 119.2° |
| C10 | C11 | H37 | 119.6° | 119.4° |
| PT1 | N2 | H46 | 109.5° | 110.7° |
| PT1 | N2 | H32 | 109.5° | 110.5° |
| PT1 | N2 | H33 | 109.4° | 112.6° |
| N2 | PT1 | CL1 | 77.6° | 177.8° |
| N17 | C16 | O19 | 123.5° | 120.7° |
| N17 | C16 | C4 | 116.3° | 117.6° |
| C9 | C5 | C4 | 120.5° | 120.6° |
| C9 | C5 | C6 | 119.7° | 119.7° |
| C27 | C28 | H42 | 120.0° | 120.3° |
| C28 | C27 | H41 | 119.6° | 118.3° |
| C11 | C12 | C6 | 119.8° | 119.4° |
| C11 | C12 | C13 | 119.3° | 121.2° |
| C12 | C11 | H37 | 119.7° | 119.9° |
| O19 | C16 | C4 | 120.2° | 121.7° |
| C16 | C4 | C5 | 120.9° | 120.4° |
| C16 | C4 | C3 | 119.7° | 120.4° |
| C4 | C5 | C6 | 119.7° | 119.7° |
| C5 | C4 | C3 | 119.5° | 119.2° |
| C5 | C6 | C12 | 119.7° | 120.0° |
| C5 | C6 | C7 | 119.8° | 120.0° |
| C6 | C12 | C13 | 120.9° | 119.4° |
| C12 | C6 | C7 | 120.5° | 120.0° |
| C12 | C13 | O22 | 123.7° | 122.0° |
| C12 | C13 | N14 | 115.3° | 119.6° |
| O22 | C13 | N14 | 121.1° | 118.4° |
| C4 | C3 | C8 | 120.6° | 120.9° |
| C4 | C3 | H34 | 119.7° | 119.8° |
| C6 | C7 | C8 | 119.7° | 119.5° |
| C6 | C7 | C15 | 120.8° | 119.4° |
| C13 | N14 | C15 | 127.4° | 122.2° |
| C13 | N14 | H38 | 116.3° | 119.0° |
| C3 | C8 | C7 | 120.6° | 120.7° |
| C8 | C3 | H34 | 119.7° | 119.3° |
| C3 | C8 | H35 | 119.7° | 119.4° |
| C8 | C7 | C15 | 119.5° | 121.2° |
| C7 | C8 | H35 | 119.7° | 120.0° |
| C7 | C15 | N14 | 115.2° | 119.6° |
| C7 | C15 | O21 | 123.8° | 121.9° |
| N14 | C15 | O21 | 121.0° | 118.5° |
| C15 | N14 | H38 | 116.3° | 118.9° |
| H46 | N2 | H32 | 109.5° | 107.9° |
| H46 | N2 | H33 | 109.5° | 107.4° |
| H32 | N2 | H33 | 109.4° | 107.4° |
| H45 | N1 | H30 | 109.4° | 108.0° |
| H45 | N1 | H31 | 109.5° | 107.9° |
| H30 | N1 | H31 | 109.4° | 108.0° |
| H43 | C29 | H44 | 109.5° | 105.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | PT1 | N26 | C25 | 66.0° | 45.4° |
| N1 | PT1 | N26 | N2 | 180.0° | 71.6° |
| N1 | PT1 | N26 | CL1 | 136.7° | 110.5° |
| N1 | PT1 | N26 | C27 | 116.2° | 127.3° |
| N1 | PT1 | N2 | CL1 | 160.5° | 83.5° |
| N1 | PT1 | N2 | H46 | 180.0° | 123.2° |
| N1 | PT1 | N2 | H32 | 60.0° | 117.3° |
| PT1 | N1 | H45 | H30 | 120.0° | 121.9° |
| PT1 | N1 | H45 | H31 | 120.0° | 121.7° |
| PT1 | N1 | H30 | H31 | 120.0° | 121.7° |
| N1 | PT1 | N2 | H33 | 60.0° | 2.9° |
| O20 | C18 | N17 | C29 | 6.6° | 4.1° |
| O20 | C18 | N17 | C9 | 178.4° | 178.3° |
| O20 | C18 | C9 | C10 | 3.0° | 0.6° |
| O20 | C18 | N17 | C16 | 178.0° | 177.2° |
| O20 | C18 | C9 | C5 | 178.3° | 179.6° |
| C25 | C24 | C23 | H39 | 180.0° | 179.6° |
| C24 | C25 | N26 | H40 | 180.0° | 179.4° |
| C25 | C24 | C23 | C29 | 178.0° | 179.5° |
| C25 | C24 | C23 | C28 | 0.3° | 0.8° |
| C24 | C25 | N26 | PT1 | 177.7° | 172.2° |
| C24 | C25 | N26 | C27 | 0.1° | 1.0° |
| C23 | C24 | C25 | N26 | 0.2° | 0.9° |
| C24 | C23 | C29 | C28 | 178.3° | 178.6° |
| C24 | C23 | C29 | N17 | 76.4° | 94.2° |
| C24 | C23 | C28 | C27 | 0.3° | 0.9° |
| C23 | C24 | C25 | H40 | 179.8° | 179.7° |
| C24 | C23 | C28 | H42 | 179.7° | 179.7° |
| C24 | C23 | C29 | H43 | 43.9° | 27.7° |
| C24 | C23 | C29 | H44 | 163.4° | 143.7° |
| C25 | N26 | PT1 | C27 | 177.7° | 172.7° |
| C25 | N26 | PT1 | N2 | 113.9° | 117.0° |
| C25 | N26 | C27 | C28 | 0.1° | 1.2° |
| N26 | C25 | C24 | H39 | 179.8° | 179.5° |
| C25 | N26 | C27 | H41 | 179.9° | 179.9° |
| C25 | N26 | PT1 | CL1 | 70.6° | 65.1° |
| C23 | C29 | N17 | H43 | 120.2° | 121.8° |
| C23 | C29 | N17 | H44 | 120.3° | 121.8° |
| C23 | C29 | N17 | C18 | 96.0° | 86.3° |
| C23 | C29 | N17 | C16 | 79.8° | 92.5° |
| C29 | C23 | C28 | C27 | 178.0° | 179.6° |
| C29 | C23 | C24 | H39 | 2.0° | 0.9° |
| C29 | C23 | C28 | H42 | 2.0° | 1.0° |
| C23 | C29 | H43 | H44 | 119.3° | 118.3° |
| N17 | C29 | C23 | C28 | 101.9° | 84.4° |
| C29 | N17 | C18 | C16 | 175.4° | 178.7° |
| C29 | N17 | C18 | C9 | 174.9° | 174.1° |
| C29 | N17 | C16 | O19 | 5.3° | 3.9° |
| C29 | N17 | C16 | C4 | 175.1° | 174.3° |
| N17 | C29 | H43 | H44 | 119.3° | 119.2° |
| C23 | C28 | C27 | N26 | 0.1° | 1.2° |
| C23 | C28 | C27 | H42 | 180.0° | 179.4° |
| C28 | C23 | C24 | H39 | 179.7° | 179.6° |
| C23 | C28 | C27 | H41 | 179.9° | 179.9° |
| C28 | C23 | C29 | H43 | 137.8° | 153.7° |
| C28 | C23 | C29 | H44 | 18.3° | 37.7° |
| N17 | C18 | C9 | C10 | 178.5° | 177.6° |
| N17 | C18 | C9 | C5 | 0.2° | 2.2° |
| C18 | N17 | C16 | O19 | 179.2° | 177.4° |
| C18 | N17 | C16 | C4 | 0.4° | 4.4° |
| C18 | N17 | C29 | H43 | 24.2° | 35.5° |
| C18 | N17 | C29 | H44 | 143.8° | 152.0° |
| C18 | C9 | C10 | C5 | 178.7° | 179.8° |
| C18 | C9 | C10 | C11 | 178.6° | 179.9° |
| C9 | C18 | N17 | C16 | 0.5° | 4.6° |
| C18 | C9 | C5 | C4 | 0.1° | 0.1° |
| C18 | C9 | C5 | C6 | 178.7° | 179.9° |
| C18 | C9 | C10 | H36 | 1.4° | 0.1° |
| N26 | PT1 | N2 | CL1 | 11.6° | 112.2° |
| PT1 | N26 | C27 | C28 | 177.7° | 171.8° |
| N26 | PT1 | N2 | H46 | 7.9° | 41.0° |
| N26 | PT1 | N2 | H32 | 127.9° | 78.5° |
| N26 | PT1 | N1 | H45 | 180.0° | 11.0° |
| N26 | PT1 | N1 | H30 | 60.0° | 131.1° |
| PT1 | N26 | C25 | H40 | 2.3° | 7.2° |
| PT1 | N26 | C27 | H41 | 2.3° | 7.2° |
| N26 | PT1 | N1 | H31 | 60.0° | 108.9° |
| N26 | PT1 | N2 | H33 | 112.1° | 161.4° |
| C27 | N26 | PT1 | N2 | 63.8° | 55.8° |
| N26 | C27 | C28 | H41 | 180.0° | 179.0° |
| C27 | N26 | C25 | H40 | 179.9° | 179.6° |
| N26 | C27 | C28 | H42 | 179.9° | 179.5° |
| C27 | N26 | PT1 | CL1 | 107.1° | 122.2° |
| C9 | C10 | C11 | H36 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C10 | C9 | C5 | C4 | 178.8° | 179.9° |
| C10 | C9 | C5 | C6 | 0.0° | 0.1° |
| C9 | C10 | C11 | H37 | 179.9° | 179.9° |
| C11 | C10 | C9 | C5 | 0.1° | 0.1° |
| C10 | C11 | C12 | H37 | 180.0° | 179.8° |
| C10 | C11 | C12 | C6 | 0.1° | 0.1° |
| C10 | C11 | C12 | C13 | 180.0° | 180.0° |
| PT1 | N2 | H46 | H32 | 120.0° | 121.1° |
| PT1 | N2 | H46 | H33 | 120.0° | 123.4° |
| PT1 | N2 | H32 | H33 | 119.9° | 123.2° |
| N2 | PT1 | N1 | H45 | 7.9° | 60.8° |
| N2 | PT1 | N1 | H30 | 127.9° | 59.4° |
| N2 | PT1 | N1 | H31 | 112.1° | 179.3° |
| N17 | C16 | O19 | C4 | 179.6° | 178.1° |
| N17 | C16 | C4 | C5 | 0.0° | 1.9° |
| N17 | C16 | C4 | C3 | 179.6° | 177.8° |
| C16 | N17 | C29 | H43 | 160.0° | 145.7° |
| C16 | N17 | C29 | H44 | 40.4° | 29.3° |
| C9 | C5 | C4 | C16 | 0.2° | 0.3° |
| C9 | C5 | C4 | C6 | 178.8° | 179.9° |
| C9 | C5 | C6 | C12 | 0.2° | 0.1° |
| C9 | C5 | C4 | C3 | 179.9° | 180.0° |
| C9 | C5 | C6 | C7 | 179.8° | 180.0° |
| C5 | C9 | C10 | H36 | 179.9° | 179.9° |
| C11 | C12 | C6 | C5 | 0.2° | 0.1° |
| C11 | C12 | C6 | C13 | 179.9° | 179.9° |
| C11 | C12 | C13 | O22 | 1.3° | 0.0° |
| C11 | C12 | C6 | C7 | 179.8° | 179.9° |
| C11 | C12 | C13 | N14 | 179.7° | 179.9° |
| C12 | C11 | C10 | H36 | 179.9° | 179.9° |
| O19 | C16 | C4 | C5 | 179.6° | 180.0° |
| O19 | C16 | C4 | C3 | 0.7° | 0.4° |
| C16 | C4 | C5 | C3 | 179.6° | 179.7° |
| C16 | C4 | C5 | C6 | 178.6° | 179.8° |
| C16 | C4 | C3 | C8 | 179.4° | 179.8° |
| C16 | C4 | C3 | H34 | 0.6° | 0.2° |
| C4 | C5 | C6 | C12 | 178.6° | 180.0° |
| C4 | C5 | C6 | C7 | 1.4° | 0.1° |
| C5 | C4 | C3 | C8 | 0.3° | 0.1° |
| C5 | C4 | C3 | H34 | 179.8° | 179.9° |
| C5 | C6 | C12 | C7 | 180.0° | 180.0° |
| C5 | C6 | C12 | C13 | 179.9° | 179.9° |
| C6 | C5 | C4 | C3 | 1.1° | 0.1° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C5 | C6 | C7 | C15 | 179.9° | 180.0° |
| C6 | C12 | C13 | O22 | 178.8° | 179.9° |
| C6 | C12 | C13 | N14 | 0.2° | 0.0° |
| C12 | C6 | C7 | C8 | 179.2° | 179.9° |
| C12 | C6 | C7 | C15 | 0.1° | 0.0° |
| C6 | C12 | C11 | H37 | 179.9° | 180.0° |
| C12 | C13 | O22 | N14 | 179.0° | 179.9° |
| C13 | C12 | C6 | C7 | 0.1° | 0.0° |
| C12 | C13 | N14 | C15 | 0.2° | 0.1° |
| C13 | C12 | C11 | H37 | 0.0° | 0.2° |
| C12 | C13 | N14 | H38 | 179.8° | 180.0° |
| O22 | C13 | N14 | C15 | 178.9° | 180.0° |
| O22 | C13 | N14 | H38 | 1.1° | 0.1° |
| C4 | C3 | C8 | H34 | 180.0° | 180.0° |
| C4 | C3 | C8 | C7 | 0.3° | 0.1° |
| C4 | C3 | C8 | H35 | 179.7° | 179.9° |
| C6 | C7 | C8 | C3 | 0.0° | 0.0° |
| C6 | C7 | C8 | C15 | 179.3° | 180.0° |
| C6 | C7 | C15 | N14 | 0.1° | 0.1° |
| C6 | C7 | C15 | O21 | 179.7° | 179.9° |
| C6 | C7 | C8 | H35 | 180.0° | 180.0° |
| C13 | N14 | C15 | C7 | 0.0° | 0.2° |
| C13 | N14 | C15 | H38 | 180.0° | 179.9° |
| C13 | N14 | C15 | O21 | 179.6° | 179.9° |
| C3 | C8 | C7 | H35 | 180.0° | 180.0° |
| C3 | C8 | C7 | C15 | 179.2° | 180.0° |
| C8 | C7 | C15 | N14 | 179.1° | 179.8° |
| C8 | C7 | C15 | O21 | 0.5° | 0.1° |
| C7 | C8 | C3 | H34 | 179.7° | 180.0° |
| C7 | C15 | N14 | O21 | 179.6° | 179.9° |
| C15 | C7 | C8 | H35 | 0.8° | 0.0° |
| C7 | C15 | N14 | H38 | 180.0° | 179.9° |
| O21 | C15 | N14 | H38 | 0.4° | 0.0° |
| H46 | N2 | H32 | H33 | 120.0° | 115.5° |
| H46 | N2 | PT1 | CL1 | 19.5° | 153.2° |
| H32 | N2 | PT1 | CL1 | 139.6° | 33.7° |
| H45 | N1 | H30 | H31 | 120.0° | 116.4° |
| H45 | N1 | PT1 | CL1 | 168.3° | 121.4° |
| H30 | N1 | PT1 | CL1 | 71.7° | 118.4° |
| H40 | C25 | C24 | H39 | 0.2° | 0.1° |
| H42 | C28 | C27 | H41 | 0.1° | 0.5° |
| H34 | C3 | C8 | H35 | 0.3° | 0.1° |
| H36 | C10 | C11 | H37 | 0.1° | 0.1° |
| H31 | N1 | PT1 | CL1 | 48.3° | 1.5° |
| H33 | N2 | PT1 | CL1 | 100.5° | 86.4° |
