1NZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C39 | C40 | doub | 1.38Å | 1.43Å | Aromatic |
| C39 | C38 | sing | 1.39Å | 1.42Å | Aromatic |
| C40 | N41 | sing | 1.32Å | 1.38Å | Aromatic |
| F28 | C3 | sing | 1.35Å | 1.33Å | |
| F30 | C27 | sing | 1.40Å | 1.36Å | |
| C38 | C37 | doub | 1.39Å | 1.40Å | Aromatic |
| F29 | C27 | sing | 1.40Å | 1.37Å | |
| N41 | C36 | doub | 1.33Å | 1.38Å | Aromatic |
| F19 | C27 | sing | 1.40Å | 1.37Å | |
| C37 | C36 | sing | 1.41Å | 1.41Å | Aromatic |
| C37 | O34 | sing | 1.35Å | 1.36Å | Aromatic |
| C27 | C26 | sing | 1.51Å | 1.55Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C36 | N35 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| O34 | C33 | sing | 1.35Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| N35 | C33 | doub | 1.31Å | 1.33Å | Aromatic |
| C33 | C25 | sing | 1.48Å | 1.47Å | |
| C26 | C25 | doub | 1.39Å | 1.48Å | Aromatic |
| C26 | C21 | sing | 1.39Å | 1.45Å | Aromatic |
| C1 | F31 | sing | 1.35Å | 1.33Å | |
| C1 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.44Å | Aromatic |
| O20 | C21 | sing | 1.36Å | 1.40Å | |
| O20 | C14 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | F32 | sing | 1.35Å | 1.33Å | |
| C21 | C22 | doub | 1.39Å | 1.44Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.39Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| O18 | C17 | doub | 1.22Å | 1.23Å | |
| C12 | C17 | sing | 1.47Å | 1.51Å | |
| C12 | C11 | doub | 1.41Å | 1.46Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | N8 | sing | 1.35Å | 1.39Å | |
| C11 | N10 | sing | 1.38Å | 1.45Å | |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| N8 | C9 | doub | 1.30Å | 1.30Å | |
| N10 | C7 | sing | 1.46Å | 1.50Å | |
| N10 | C9 | sing | 1.34Å | 1.40Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C38 | H12 | sing | 1.08Å | 1.08Å | |
| C39 | H13 | sing | 1.08Å | 1.08Å | |
| C40 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C40 | C39 | C38 | 119.5° | 119.5° |
| C39 | C40 | N41 | 125.3° | 121.4° |
| C40 | C39 | H13 | 120.2° | 120.2° |
| C39 | C40 | H14 | 117.4° | 119.4° |
| C39 | C38 | C37 | 115.0° | 118.3° |
| C39 | C38 | H12 | 122.5° | 120.9° |
| C38 | C39 | H13 | 120.3° | 120.3° |
| C40 | N41 | C36 | 114.3° | 121.4° |
| N41 | C40 | H14 | 117.4° | 119.2° |
| F28 | C3 | C2 | 119.7° | 120.0° |
| F28 | C3 | C4 | 119.4° | 120.0° |
| F30 | C27 | F29 | 103.7° | 109.5° |
| F30 | C27 | F19 | 106.6° | 109.5° |
| F30 | C27 | C26 | 115.8° | 109.5° |
| C38 | C37 | C36 | 122.8° | 119.3° |
| C38 | C37 | O34 | 129.3° | 134.1° |
| C37 | C38 | H12 | 122.5° | 120.8° |
| F29 | C27 | F19 | 103.7° | 109.4° |
| F29 | C27 | C26 | 114.1° | 109.5° |
| N41 | C36 | C37 | 123.1° | 120.1° |
| N41 | C36 | N35 | 126.9° | 133.4° |
| F19 | C27 | C26 | 111.9° | 109.5° |
| C36 | C37 | O34 | 107.9° | 106.6° |
| C37 | C36 | N35 | 110.0° | 106.5° |
| C37 | O34 | C33 | 103.3° | 108.0° |
| C27 | C26 | C25 | 124.9° | 120.1° |
| C27 | C26 | C21 | 118.2° | 120.1° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C3 | C2 | C1 | 119.3° | 120.0° |
| C3 | C2 | H1 | 120.4° | 120.0° |
| C3 | C4 | C5 | 119.1° | 120.0° |
| C3 | C4 | H2 | 120.4° | 120.0° |
| C36 | N35 | C33 | 103.1° | 108.9° |
| C2 | C1 | F31 | 118.2° | 120.0° |
| C2 | C1 | C6 | 121.7° | 120.0° |
| C1 | C2 | H1 | 120.4° | 120.0° |
| O34 | C33 | N35 | 115.7° | 110.0° |
| O34 | C33 | C25 | 116.2° | 125.0° |
| C4 | C5 | C6 | 122.0° | 120.0° |
| C4 | C5 | F32 | 118.2° | 120.0° |
| C5 | C4 | H2 | 120.5° | 120.0° |
| N35 | C33 | C25 | 128.0° | 125.0° |
| C33 | C25 | C26 | 126.8° | 120.1° |
| C33 | C25 | C24 | 114.0° | 120.1° |
| C25 | C26 | C21 | 116.9° | 119.8° |
| C26 | C25 | C24 | 119.2° | 119.8° |
| C26 | C21 | O20 | 118.5° | 120.0° |
| C26 | C21 | C22 | 121.3° | 120.0° |
| F31 | C1 | C6 | 120.2° | 120.0° |
| C1 | C6 | C5 | 117.1° | 120.0° |
| C1 | C6 | C7 | 122.3° | 120.0° |
| C25 | C24 | C23 | 122.2° | 120.0° |
| C25 | C24 | H11 | 118.9° | 120.0° |
| C21 | O20 | C14 | 121.0° | 118.0° |
| O20 | C21 | C22 | 120.2° | 120.0° |
| O20 | C14 | C13 | 116.1° | 119.9° |
| O20 | C14 | C15 | 124.2° | 119.8° |
| C6 | C5 | F32 | 119.7° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C21 | C22 | C23 | 121.0° | 120.2° |
| C21 | C22 | H9 | 119.5° | 119.9° |
| C13 | C14 | C15 | 119.7° | 120.3° |
| C14 | C13 | C12 | 119.6° | 119.4° |
| C14 | C13 | H6 | 120.2° | 120.3° |
| C14 | C15 | C16 | 120.6° | 120.6° |
| C14 | C15 | H7 | 119.7° | 119.7° |
| C6 | C7 | N10 | 113.4° | 109.5° |
| C6 | C7 | H3 | 108.5° | 109.4° |
| C6 | C7 | H4 | 108.5° | 109.5° |
| C13 | C12 | C17 | 120.1° | 122.0° |
| C13 | C12 | C11 | 122.3° | 120.1° |
| C12 | C13 | H6 | 120.2° | 120.3° |
| C15 | C16 | C11 | 122.2° | 119.8° |
| C16 | C15 | H7 | 119.7° | 119.7° |
| C15 | C16 | H8 | 118.9° | 120.1° |
| O18 | C17 | C12 | 119.1° | 121.0° |
| O18 | C17 | N8 | 121.7° | 120.9° |
| C17 | C12 | C11 | 117.7° | 117.9° |
| C12 | C17 | N8 | 119.2° | 118.1° |
| C12 | C11 | C16 | 115.6° | 119.7° |
| C12 | C11 | N10 | 118.9° | 118.4° |
| C16 | C11 | N10 | 125.4° | 121.9° |
| C11 | C16 | H8 | 118.9° | 120.1° |
| C24 | C23 | C22 | 119.5° | 120.2° |
| C24 | C23 | H10 | 120.3° | 119.9° |
| C23 | C24 | H11 | 118.9° | 120.0° |
| C17 | N8 | C9 | 119.4° | 121.7° |
| C11 | N10 | C7 | 123.5° | 119.8° |
| C11 | N10 | C9 | 116.0° | 120.5° |
| C23 | C22 | H9 | 119.5° | 119.9° |
| C22 | C23 | H10 | 120.2° | 119.9° |
| N8 | C9 | N10 | 128.8° | 123.5° |
| N8 | C9 | H5 | 115.6° | 118.3° |
| C7 | N10 | C9 | 119.2° | 119.8° |
| N10 | C7 | H3 | 108.5° | 109.5° |
| N10 | C7 | H4 | 108.5° | 109.5° |
| N10 | C9 | H5 | 115.6° | 118.3° |
| H3 | C7 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C40 | C39 | C38 | H13 | 180.0° | 179.8° |
| C39 | C40 | N41 | H14 | 180.0° | 179.8° |
| C40 | C39 | C38 | C37 | 0.0° | 0.0° |
| C39 | C40 | N41 | C36 | 0.0° | 0.3° |
| C40 | C39 | C38 | H12 | 180.0° | 180.0° |
| C38 | C39 | C40 | N41 | 0.0° | 0.2° |
| C39 | C38 | C37 | H12 | 180.0° | 179.9° |
| C39 | C38 | C37 | C36 | 0.0° | 0.0° |
| C39 | C38 | C37 | O34 | 180.0° | 180.0° |
| C38 | C39 | C40 | H14 | 180.0° | 180.0° |
| C40 | N41 | C36 | C37 | 0.1° | 0.3° |
| C40 | N41 | C36 | N35 | 179.9° | 179.9° |
| N41 | C40 | C39 | H13 | 180.0° | 180.0° |
| F28 | C3 | C2 | C4 | 179.9° | 180.0° |
| F28 | C3 | C2 | C1 | 179.9° | 180.0° |
| F28 | C3 | C4 | C5 | 180.0° | 179.9° |
| F28 | C3 | C2 | H1 | 0.1° | 0.0° |
| F28 | C3 | C4 | H2 | 0.0° | 0.1° |
| F30 | C27 | F29 | F19 | 111.2° | 120.0° |
| F30 | C27 | F29 | C26 | 126.8° | 120.0° |
| F30 | C27 | F19 | C26 | 127.5° | 120.0° |
| F30 | C27 | C26 | C25 | 19.7° | 179.0° |
| F30 | C27 | C26 | C21 | 160.3° | 1.5° |
| C38 | C37 | C36 | N41 | 0.1° | 0.2° |
| C38 | C37 | C36 | O34 | 180.0° | 179.9° |
| C38 | C37 | C36 | N35 | 179.9° | 180.0° |
| C38 | C37 | O34 | C33 | 179.8° | 179.8° |
| C37 | C38 | C39 | H13 | 180.0° | 179.8° |
| F29 | C27 | F19 | C26 | 123.4° | 120.0° |
| F29 | C27 | C26 | C25 | 140.0° | 60.9° |
| F29 | C27 | C26 | C21 | 40.0° | 118.5° |
| N41 | C36 | C37 | N35 | 180.0° | 179.9° |
| N41 | C36 | C37 | O34 | 180.0° | 179.9° |
| N41 | C36 | N35 | C33 | 179.9° | 180.0° |
| C36 | N41 | C40 | H14 | 180.0° | 179.8° |
| F19 | C27 | C26 | C25 | 102.7° | 59.0° |
| F19 | C27 | C26 | C21 | 77.3° | 121.5° |
| C36 | C37 | O34 | C33 | 0.1° | 0.1° |
| C37 | C36 | N35 | C33 | 0.0° | 0.2° |
| C36 | C37 | C38 | H12 | 180.0° | 180.0° |
| O34 | C37 | C36 | N35 | 0.1° | 0.0° |
| C37 | O34 | C33 | N35 | 0.2° | 0.3° |
| C37 | O34 | C33 | C25 | 180.0° | 180.0° |
| O34 | C37 | C38 | H12 | 0.0° | 0.1° |
| C27 | C26 | C25 | C33 | 0.0° | 0.2° |
| C27 | C26 | C25 | C21 | 180.0° | 179.5° |
| C27 | C26 | C25 | C24 | 179.9° | 180.0° |
| C27 | C26 | C21 | O20 | 0.2° | 0.3° |
| C27 | C26 | C21 | C22 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | F31 | 179.8° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.2° |
| C2 | C3 | C4 | H2 | 179.9° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | F32 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C36 | N35 | C33 | O34 | 0.1° | 0.3° |
| C36 | N35 | C33 | C25 | 179.9° | 180.0° |
| C2 | C1 | F31 | C6 | 179.9° | 179.8° |
| C2 | C1 | C6 | C5 | 0.0° | 0.4° |
| C2 | C1 | C6 | C7 | 179.6° | 179.8° |
| O34 | C33 | N35 | C25 | 179.8° | 179.8° |
| O34 | C33 | C25 | C26 | 63.0° | 176.4° |
| O34 | C33 | C25 | C24 | 116.9° | 3.4° |
| C4 | C5 | C6 | C1 | 0.2° | 0.4° |
| C4 | C5 | C6 | F32 | 179.9° | 179.9° |
| C4 | C5 | C6 | C7 | 179.5° | 179.8° |
| N35 | C33 | C25 | C26 | 117.2° | 3.4° |
| N35 | C33 | C25 | C24 | 62.9° | 176.8° |
| C33 | C25 | C26 | C24 | 179.9° | 179.8° |
| C33 | C25 | C26 | C21 | 180.0° | 179.7° |
| C33 | C25 | C24 | C23 | 180.0° | 180.0° |
| C33 | C25 | C24 | H11 | 0.0° | 0.0° |
| C25 | C26 | C21 | O20 | 179.8° | 179.8° |
| C25 | C26 | C21 | C22 | 0.0° | 0.5° |
| C26 | C25 | C24 | C23 | 0.1° | 0.2° |
| C26 | C25 | C24 | H11 | 179.9° | 179.8° |
| C21 | C26 | C25 | C24 | 0.1° | 0.5° |
| C26 | C21 | O20 | C22 | 179.8° | 179.7° |
| C26 | C21 | O20 | C14 | 111.5° | 175.3° |
| C26 | C21 | C22 | C23 | 0.1° | 0.3° |
| C26 | C21 | C22 | H9 | 179.9° | 179.8° |
| F31 | C1 | C6 | C5 | 180.0° | 179.8° |
| F31 | C1 | C6 | C7 | 0.3° | 0.1° |
| F31 | C1 | C2 | H1 | 0.2° | 0.1° |
| C1 | C6 | C5 | C7 | 179.6° | 179.8° |
| C1 | C6 | C5 | F32 | 179.9° | 179.7° |
| C1 | C6 | C7 | N10 | 73.4° | 83.2° |
| C6 | C1 | C2 | H1 | 179.9° | 179.7° |
| C1 | C6 | C7 | H3 | 166.1° | 156.8° |
| C1 | C6 | C7 | H4 | 47.2° | 36.9° |
| C25 | C24 | C23 | H11 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.1° | 0.1° |
| C25 | C24 | C23 | H10 | 179.9° | 180.0° |
| C21 | O20 | C14 | C13 | 144.2° | 76.6° |
| C21 | O20 | C14 | C15 | 36.0° | 103.4° |
| O20 | C21 | C22 | C23 | 179.9° | 180.0° |
| O20 | C21 | C22 | H9 | 0.1° | 0.1° |
| C14 | O20 | C21 | C22 | 68.6° | 4.4° |
| O20 | C14 | C13 | C15 | 179.9° | 179.9° |
| O20 | C14 | C13 | C12 | 179.8° | 180.0° |
| O20 | C14 | C15 | C16 | 180.0° | 180.0° |
| O20 | C14 | C13 | H6 | 0.3° | 0.1° |
| O20 | C14 | C15 | H7 | 0.0° | 0.0° |
| C5 | C6 | C7 | N10 | 106.2° | 96.7° |
| C6 | C5 | C4 | H2 | 179.9° | 179.9° |
| C5 | C6 | C7 | H3 | 14.3° | 23.3° |
| C5 | C6 | C7 | H4 | 133.2° | 143.3° |
| F32 | C5 | C6 | C7 | 0.5° | 0.1° |
| F32 | C5 | C4 | H2 | 0.0° | 0.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C21 | C22 | C23 | H9 | 180.0° | 180.0° |
| C21 | C22 | C23 | H10 | 180.0° | 179.9° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | C17 | 179.8° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C15 | H7 | 179.9° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.4° | 0.0° |
| C15 | C14 | C13 | H6 | 179.9° | 180.0° |
| C14 | C15 | C16 | H8 | 179.6° | 180.0° |
| C6 | C7 | N10 | C11 | 70.8° | 96.0° |
| C6 | C7 | N10 | H3 | 120.6° | 119.9° |
| C6 | C7 | N10 | H4 | 120.6° | 120.0° |
| C6 | C7 | N10 | C9 | 95.7° | 84.1° |
| C6 | C7 | H3 | H4 | 118.2° | 120.0° |
| C13 | C12 | C17 | O18 | 0.2° | 0.0° |
| C13 | C12 | C17 | C11 | 179.9° | 180.0° |
| C13 | C12 | C11 | C16 | 0.2° | 0.0° |
| C13 | C12 | C17 | N8 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 179.7° | 180.0° |
| C15 | C16 | C11 | C12 | 0.4° | 0.0° |
| C15 | C16 | C11 | H8 | 180.0° | 180.0° |
| C15 | C16 | C11 | N10 | 179.4° | 180.0° |
| O18 | C17 | C12 | N8 | 179.8° | 180.0° |
| O18 | C17 | C12 | C11 | 179.9° | 180.0° |
| O18 | C17 | N8 | C9 | 179.9° | 179.9° |
| C17 | C12 | C11 | C16 | 179.9° | 180.0° |
| C17 | C12 | C11 | N10 | 0.2° | 0.0° |
| C12 | C17 | N8 | C9 | 0.1° | 0.0° |
| C17 | C12 | C13 | H6 | 0.2° | 0.0° |
| C12 | C11 | C16 | N10 | 179.9° | 179.9° |
| C11 | C12 | C17 | N8 | 0.1° | 0.0° |
| C12 | C11 | N10 | C7 | 166.4° | 179.9° |
| C12 | C11 | N10 | C9 | 0.5° | 0.0° |
| C11 | C12 | C13 | H6 | 179.9° | 180.0° |
| C12 | C11 | C16 | H8 | 179.5° | 180.0° |
| C16 | C11 | N10 | C7 | 13.5° | 0.0° |
| C16 | C11 | N10 | C9 | 179.7° | 179.9° |
| C11 | C16 | C15 | H7 | 179.6° | 180.0° |
| C24 | C23 | C22 | H10 | 180.0° | 179.9° |
| C24 | C23 | C22 | H9 | 180.0° | 179.9° |
| C17 | N8 | C9 | N10 | 0.2° | 0.1° |
| C17 | N8 | C9 | H5 | 179.8° | 180.0° |
| C11 | N10 | C9 | N8 | 0.5° | 0.1° |
| C11 | N10 | C7 | C9 | 166.5° | 179.9° |
| C11 | N10 | C7 | H3 | 49.8° | 24.0° |
| C11 | N10 | C7 | H4 | 168.6° | 144.0° |
| C11 | N10 | C9 | H5 | 179.5° | 180.0° |
| N10 | C11 | C16 | H8 | 0.6° | 0.0° |
| C22 | C23 | C24 | H11 | 179.9° | 180.0° |
| N8 | C9 | N10 | C7 | 167.0° | 180.0° |
| N8 | C9 | N10 | H5 | 180.0° | 179.9° |
| N10 | C7 | H3 | H4 | 118.2° | 120.1° |
| C7 | N10 | C9 | H5 | 13.0° | 0.1° |
| C9 | N10 | C7 | H3 | 143.7° | 156.0° |
| C9 | N10 | C7 | H4 | 24.9° | 35.9° |
| H7 | C15 | C16 | H8 | 0.4° | 0.0° |
| H9 | C22 | C23 | H10 | 0.0° | 0.0° |
| H10 | C23 | C24 | H11 | 0.0° | 0.1° |
| H12 | C38 | C39 | H13 | 0.0° | 0.2° |
| H13 | C39 | C40 | H14 | 0.0° | 0.2° |
