4M3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | C07 | doub | 1.21Å | 1.25Å | |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | O10 | sing | 1.34Å | 1.26Å | |
| C07 | C05 | sing | 1.51Å | 1.50Å | |
| C04 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C05 | sing | 1.51Å | 1.51Å | |
| C03 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | N11 | sing | 1.47Å | 1.43Å | |
| C06 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| N11 | C12 | sing | 1.35Å | 1.43Å | |
| O13 | C12 | doub | 1.21Å | 1.21Å | |
| C12 | C14 | sing | 1.51Å | 1.51Å | |
| C23 | N24 | sing | 1.47Å | 1.45Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| N24 | C25 | sing | 1.35Å | 1.45Å | |
| O21 | C20 | doub | 1.21Å | 1.21Å | |
| C14 | N19 | sing | 1.47Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| O17 | C16 | doub | 1.21Å | 1.26Å | |
| C20 | N19 | sing | 1.35Å | 1.44Å | |
| C20 | C22 | sing | 1.51Å | 1.55Å | |
| N34 | C33 | doub | 1.30Å | 1.31Å | |
| C32 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C32 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C16 | O18 | sing | 1.34Å | 1.26Å | |
| C31 | C30 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C27 | sing | 1.48Å | 1.55Å | |
| C25 | O26 | doub | 1.22Å | 1.21Å | |
| C27 | C28 | doub | 1.40Å | 1.39Å | Aromatic |
| C30 | C33 | sing | 1.48Å | 1.52Å | |
| C30 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C33 | N35 | sing | 1.38Å | 1.42Å | |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C31 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C32 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.08Å | 1.08Å | |
| C02 | H10 | sing | 1.08Å | 1.08Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å | |
| C08 | H14 | sing | 1.08Å | 1.08Å | |
| O10 | H15 | sing | 0.97Å | 0.95Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| O18 | H17 | sing | 0.97Å | 0.95Å | |
| N19 | H18 | sing | 0.97Å | 1.00Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| N24 | H21 | sing | 0.97Å | 1.00Å | |
| C29 | H22 | sing | 1.08Å | 1.08Å | |
| N34 | H23 | sing | 0.97Å | 1.00Å | |
| N35 | H25 | sing | 0.97Å | 1.00Å | |
| N35 | H352 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | C07 | O10 | 120.0° | 120.0° |
| O09 | C07 | C05 | 120.2° | 120.0° |
| C01 | C02 | C04 | 120.2° | 120.0° |
| C02 | C01 | C03 | 119.7° | 120.0° |
| C02 | C01 | H9 | 120.1° | 119.9° |
| C01 | C02 | H10 | 119.9° | 120.0° |
| C02 | C04 | C06 | 120.1° | 120.0° |
| C04 | C02 | H10 | 119.9° | 120.0° |
| C02 | C04 | H11 | 120.0° | 120.0° |
| C01 | C03 | C05 | 122.1° | 120.0° |
| C01 | C03 | C08 | 119.9° | 120.0° |
| C03 | C01 | H9 | 120.1° | 120.0° |
| O10 | C07 | C05 | 119.9° | 120.0° |
| C07 | O10 | H15 | 109.5° | 117.0° |
| C07 | C05 | C03 | 112.0° | 109.5° |
| C07 | C05 | N11 | 109.8° | 109.5° |
| C07 | C05 | H12 | 110.1° | 109.5° |
| C04 | C06 | C08 | 119.7° | 120.0° |
| C06 | C04 | H11 | 119.9° | 120.1° |
| C04 | C06 | H13 | 120.1° | 120.0° |
| C05 | C03 | C08 | 118.0° | 120.0° |
| C03 | C05 | N11 | 103.6° | 109.5° |
| C03 | C05 | H12 | 110.0° | 109.4° |
| C03 | C08 | C06 | 120.4° | 120.0° |
| C03 | C08 | H14 | 119.8° | 120.0° |
| C05 | N11 | C12 | 122.6° | 120.0° |
| N11 | C05 | H12 | 111.2° | 109.5° |
| C05 | N11 | H16 | 118.7° | 120.0° |
| C08 | C06 | H13 | 120.2° | 120.0° |
| C06 | C08 | H14 | 119.8° | 120.0° |
| N11 | C12 | O13 | 121.6° | 120.0° |
| N11 | C12 | C14 | 117.0° | 120.0° |
| C12 | N11 | H16 | 118.7° | 120.0° |
| O13 | C12 | C14 | 121.5° | 120.0° |
| C12 | C14 | N19 | 105.5° | 109.5° |
| C12 | C14 | C15 | 111.8° | 109.5° |
| C12 | C14 | H2 | 109.2° | 109.5° |
| N24 | C23 | C22 | 113.2° | 109.5° |
| C23 | N24 | C25 | 120.9° | 120.0° |
| N24 | C23 | H19 | 108.5° | 109.5° |
| N24 | C23 | H20 | 108.5° | 109.4° |
| C23 | N24 | H21 | 119.5° | 120.0° |
| C23 | C22 | C20 | 106.9° | 109.5° |
| C23 | C22 | H7 | 110.1° | 109.5° |
| C23 | C22 | H8 | 110.1° | 109.4° |
| C22 | C23 | H19 | 108.5° | 109.5° |
| C22 | C23 | H20 | 108.5° | 109.4° |
| N24 | C25 | C27 | 120.0° | 120.0° |
| N24 | C25 | O26 | 120.0° | 120.0° |
| C25 | N24 | H21 | 119.6° | 120.0° |
| O21 | C20 | N19 | 119.3° | 120.0° |
| O21 | C20 | C22 | 118.8° | 120.0° |
| N19 | C14 | C15 | 110.8° | 109.5° |
| C14 | N19 | C20 | 119.6° | 120.0° |
| N19 | C14 | H2 | 110.2° | 109.4° |
| C14 | N19 | H18 | 120.2° | 120.0° |
| C14 | C15 | C16 | 108.5° | 109.5° |
| C15 | C14 | H2 | 109.2° | 109.5° |
| C14 | C15 | H5 | 109.7° | 109.4° |
| C14 | C15 | H4 | 109.7° | 109.5° |
| O17 | C16 | C15 | 120.3° | 120.0° |
| O17 | C16 | O18 | 120.0° | 120.0° |
| N19 | C20 | C22 | 121.9° | 120.0° |
| C20 | N19 | H18 | 120.2° | 120.0° |
| C20 | C22 | H7 | 110.1° | 109.5° |
| C20 | C22 | H8 | 110.1° | 109.5° |
| N34 | C33 | C30 | 120.0° | 120.0° |
| N34 | C33 | N35 | 119.8° | 120.0° |
| C33 | N34 | H23 | 112.0° | 120.0° |
| C31 | C32 | C27 | 120.1° | 120.0° |
| C32 | C31 | C30 | 120.1° | 120.0° |
| C32 | C31 | H3 | 120.0° | 120.0° |
| C31 | C32 | H6 | 120.0° | 120.0° |
| C32 | C27 | C25 | 120.9° | 120.0° |
| C32 | C27 | C28 | 119.7° | 120.0° |
| C27 | C32 | H6 | 120.0° | 120.0° |
| C15 | C16 | O18 | 119.7° | 120.0° |
| C16 | C15 | H5 | 109.7° | 109.5° |
| C16 | C15 | H4 | 109.7° | 109.5° |
| C16 | O18 | H17 | 109.5° | 117.0° |
| C31 | C30 | C33 | 120.5° | 120.0° |
| C31 | C30 | C29 | 119.9° | 120.0° |
| C30 | C31 | H3 | 119.9° | 120.0° |
| C27 | C25 | O26 | 120.0° | 120.0° |
| C25 | C27 | C28 | 119.3° | 120.0° |
| C27 | C28 | C29 | 120.1° | 119.9° |
| C27 | C28 | H1 | 120.0° | 120.0° |
| C33 | C30 | C29 | 119.6° | 120.0° |
| C30 | C33 | N35 | 120.2° | 120.0° |
| C30 | C29 | C28 | 120.2° | 120.1° |
| C30 | C29 | H22 | 119.9° | 120.0° |
| C33 | N35 | H25 | 120.0° | 120.0° |
| C33 | N35 | H352 | 120.0° | 120.0° |
| C29 | C28 | H1 | 120.0° | 120.0° |
| C28 | C29 | H22 | 119.9° | 119.9° |
| H5 | C15 | H4 | 109.5° | 109.4° |
| H7 | C22 | H8 | 109.4° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H25 | N35 | H352 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | C07 | O10 | C05 | 179.8° | 180.0° |
| O09 | C07 | C05 | C03 | 77.0° | 120.0° |
| O09 | C07 | C05 | N11 | 168.5° | 0.0° |
| O09 | C07 | C05 | H12 | 45.7° | 120.0° |
| O09 | C07 | O10 | H15 | 0.0° | 0.1° |
| C01 | C02 | C04 | H10 | 180.0° | 180.0° |
| C02 | C01 | C03 | H9 | 180.0° | 179.7° |
| C01 | C02 | C04 | C06 | 0.0° | 0.1° |
| C02 | C01 | C03 | C05 | 179.3° | 179.8° |
| C02 | C01 | C03 | C08 | 0.8° | 0.3° |
| C01 | C02 | C04 | H11 | 180.0° | 180.0° |
| C04 | C02 | C01 | C03 | 0.4° | 0.0° |
| C02 | C04 | C06 | H11 | 180.0° | 179.9° |
| C02 | C04 | C06 | C08 | 0.0° | 0.2° |
| C04 | C02 | C01 | H9 | 179.5° | 179.7° |
| C02 | C04 | C06 | H13 | 179.9° | 180.0° |
| C01 | C03 | C05 | C07 | 13.3° | 100.0° |
| C01 | C03 | C05 | C08 | 178.5° | 179.9° |
| C01 | C03 | C05 | N11 | 131.5° | 140.0° |
| C01 | C03 | C08 | C06 | 0.8° | 0.6° |
| C03 | C01 | C02 | H10 | 179.6° | 180.0° |
| C01 | C03 | C05 | H12 | 109.4° | 20.0° |
| C01 | C03 | C08 | H14 | 179.2° | 180.0° |
| O10 | C07 | C05 | C03 | 103.2° | 60.0° |
| O10 | C07 | C05 | N11 | 11.4° | 180.0° |
| O10 | C07 | C05 | H12 | 134.1° | 60.0° |
| C07 | C05 | C03 | N11 | 118.2° | 120.0° |
| C07 | C05 | C03 | H12 | 122.8° | 120.0° |
| C07 | C05 | C03 | C08 | 165.2° | 80.0° |
| C07 | C05 | N11 | H12 | 122.1° | 120.0° |
| C07 | C05 | N11 | C12 | 123.6° | 85.0° |
| C05 | C07 | O10 | H15 | 179.8° | 179.9° |
| C07 | C05 | N11 | H16 | 56.4° | 95.1° |
| C04 | C06 | C08 | C03 | 0.4° | 0.5° |
| C04 | C06 | C08 | H13 | 180.0° | 179.8° |
| C06 | C04 | C02 | H10 | 180.0° | 179.9° |
| C04 | C06 | C08 | H14 | 179.6° | 180.0° |
| C03 | C05 | N11 | H12 | 118.2° | 120.0° |
| C05 | C03 | C08 | C06 | 179.4° | 179.5° |
| C03 | C05 | N11 | C12 | 116.6° | 155.0° |
| C05 | C03 | C01 | H9 | 0.6° | 0.0° |
| C05 | C03 | C08 | H14 | 0.6° | 0.0° |
| C03 | C05 | N11 | H16 | 63.4° | 25.0° |
| C08 | C03 | C05 | N11 | 47.0° | 40.1° |
| C03 | C08 | C06 | H14 | 180.0° | 179.4° |
| C08 | C03 | C01 | H9 | 179.1° | 180.0° |
| C08 | C03 | C05 | H12 | 72.0° | 160.0° |
| C03 | C08 | C06 | H13 | 179.5° | 179.7° |
| C05 | N11 | C12 | H16 | 180.0° | 180.0° |
| C05 | N11 | C12 | O13 | 0.8° | 0.0° |
| C05 | N11 | C12 | C14 | 178.4° | 180.0° |
| C08 | C06 | C04 | H11 | 180.0° | 179.7° |
| N11 | C12 | O13 | C14 | 179.1° | 180.0° |
| N11 | C12 | C14 | N19 | 63.8° | 180.0° |
| N11 | C12 | C14 | C15 | 175.6° | 60.0° |
| N11 | C12 | C14 | H2 | 54.7° | 60.1° |
| C12 | N11 | C05 | H12 | 1.6° | 35.0° |
| O13 | C12 | C14 | N19 | 115.3° | 0.0° |
| O13 | C12 | C14 | C15 | 5.2° | 120.0° |
| O13 | C12 | C14 | H2 | 126.2° | 119.9° |
| O13 | C12 | N11 | H16 | 179.2° | 179.9° |
| C12 | C14 | N19 | C15 | 121.2° | 120.0° |
| C12 | C14 | N19 | H2 | 117.8° | 120.0° |
| C12 | C14 | C15 | H2 | 121.0° | 120.0° |
| C12 | C14 | N19 | C20 | 87.1° | 153.9° |
| C12 | C14 | C15 | C16 | 73.0° | 63.0° |
| C12 | C14 | C15 | H5 | 167.2° | 57.0° |
| C12 | C14 | C15 | H4 | 46.9° | 176.9° |
| C14 | C12 | N11 | H16 | 1.6° | 0.1° |
| C12 | C14 | N19 | H18 | 92.9° | 26.0° |
| N24 | C23 | C22 | H19 | 120.6° | 120.0° |
| N24 | C23 | C22 | H20 | 120.5° | 119.9° |
| C23 | N24 | C25 | H21 | 180.0° | 180.0° |
| N24 | C23 | C22 | C20 | 174.1° | 180.0° |
| C23 | N24 | C25 | C27 | 178.8° | 180.0° |
| C23 | N24 | C25 | O26 | 0.9° | 0.0° |
| N24 | C23 | C22 | H7 | 66.3° | 60.0° |
| N24 | C23 | C22 | H8 | 54.5° | 60.0° |
| N24 | C23 | H19 | H20 | 118.3° | 120.0° |
| C22 | C23 | N24 | C25 | 70.4° | 180.0° |
| C23 | C22 | C20 | O21 | 29.8° | 0.0° |
| C23 | C22 | C20 | N19 | 149.8° | 180.0° |
| C23 | C22 | C20 | H7 | 119.6° | 120.0° |
| C23 | C22 | C20 | H8 | 119.6° | 119.9° |
| C23 | C22 | H7 | H8 | 121.2° | 119.9° |
| C22 | C23 | H19 | H20 | 118.3° | 120.0° |
| C22 | C23 | N24 | H21 | 109.6° | 0.0° |
| N24 | C25 | C27 | C32 | 47.7° | 180.0° |
| N24 | C25 | C27 | O26 | 179.7° | 180.0° |
| N24 | C25 | C27 | C28 | 131.7° | 0.0° |
| C25 | N24 | C23 | H19 | 169.1° | 60.0° |
| C25 | N24 | C23 | H20 | 50.2° | 60.0° |
| O21 | C20 | N19 | C14 | 0.5° | 5.3° |
| O21 | C20 | N19 | C22 | 179.6° | 180.0° |
| O21 | C20 | C22 | H7 | 89.8° | 120.0° |
| O21 | C20 | C22 | H8 | 149.4° | 120.0° |
| O21 | C20 | N19 | H18 | 179.5° | 174.7° |
| N19 | C14 | C15 | H2 | 121.7° | 120.0° |
| C14 | N19 | C20 | H18 | 180.0° | 180.0° |
| C14 | N19 | C20 | C22 | 179.1° | 174.7° |
| N19 | C14 | C15 | C16 | 169.7° | 57.0° |
| N19 | C14 | C15 | H5 | 49.8° | 177.0° |
| N19 | C14 | C15 | H4 | 70.5° | 63.1° |
| C14 | C15 | C16 | O17 | 117.1° | 3.1° |
| C15 | C14 | N19 | C20 | 151.8° | 86.1° |
| C14 | C15 | C16 | H5 | 119.8° | 120.0° |
| C14 | C15 | C16 | H4 | 119.8° | 120.1° |
| C14 | C15 | C16 | O18 | 63.0° | 176.9° |
| C14 | C15 | H5 | H4 | 120.5° | 119.9° |
| C15 | C14 | N19 | H18 | 28.3° | 94.0° |
| O17 | C16 | C15 | O18 | 179.9° | 180.0° |
| O17 | C16 | C15 | H5 | 123.0° | 116.9° |
| O17 | C16 | C15 | H4 | 2.7° | 123.1° |
| O17 | C16 | O18 | H17 | 0.0° | 0.0° |
| C20 | N19 | C14 | H2 | 30.7° | 34.0° |
| N19 | C20 | C22 | H7 | 90.6° | 60.0° |
| N19 | C20 | C22 | H8 | 30.2° | 60.0° |
| C20 | C22 | H7 | H8 | 121.2° | 120.0° |
| C22 | C20 | N19 | H18 | 0.9° | 5.2° |
| C20 | C22 | C23 | H19 | 53.5° | 59.9° |
| C20 | C22 | C23 | H20 | 65.4° | 60.1° |
| N34 | C33 | C30 | C31 | 127.7° | 0.0° |
| N34 | C33 | C30 | N35 | 179.8° | 180.0° |
| N34 | C33 | C30 | C29 | 52.3° | 179.4° |
| N34 | C33 | N35 | H25 | 179.8° | 180.0° |
| N34 | C33 | N35 | H352 | 0.2° | 0.0° |
| C31 | C32 | C27 | H6 | 180.0° | 179.3° |
| C32 | C31 | C30 | H3 | 180.0° | 179.9° |
| C31 | C32 | C27 | C25 | 179.7° | 179.5° |
| C31 | C32 | C27 | C28 | 0.3° | 0.4° |
| C32 | C31 | C30 | C33 | 179.9° | 180.0° |
| C32 | C31 | C30 | C29 | 0.1° | 0.5° |
| C27 | C32 | C31 | C30 | 0.0° | 0.7° |
| C32 | C27 | C25 | C28 | 179.4° | 179.9° |
| C32 | C27 | C25 | O26 | 132.6° | 0.0° |
| C32 | C27 | C28 | C29 | 0.5° | 0.0° |
| C32 | C27 | C28 | H1 | 179.5° | 179.7° |
| C27 | C32 | C31 | H3 | 180.0° | 179.2° |
| C16 | C15 | C14 | H2 | 48.0° | 177.0° |
| C16 | C15 | H5 | H4 | 120.5° | 120.0° |
| C15 | C16 | O18 | H17 | 179.9° | 180.0° |
| O18 | C16 | C15 | H5 | 56.8° | 63.1° |
| O18 | C16 | C15 | H4 | 177.1° | 56.9° |
| C31 | C30 | C33 | C29 | 180.0° | 179.5° |
| C31 | C30 | C33 | N35 | 52.5° | 180.0° |
| C31 | C30 | C29 | C28 | 0.1° | 0.0° |
| C30 | C31 | C32 | H6 | 180.0° | 180.0° |
| C31 | C30 | C29 | H22 | 179.9° | 179.9° |
| C25 | C27 | C28 | C29 | 179.9° | 180.0° |
| C25 | C27 | C28 | H1 | 0.1° | 0.3° |
| C25 | C27 | C32 | H6 | 0.4° | 0.2° |
| C27 | C25 | N24 | H21 | 1.2° | 0.0° |
| O26 | C25 | C27 | C28 | 48.0° | 180.0° |
| O26 | C25 | N24 | H21 | 179.1° | 180.0° |
| C27 | C28 | C29 | C30 | 0.4° | 0.2° |
| C27 | C28 | C29 | H1 | 180.0° | 179.7° |
| C28 | C27 | C32 | H6 | 179.7° | 179.8° |
| C27 | C28 | C29 | H22 | 179.6° | 179.7° |
| C33 | C30 | C29 | C28 | 179.9° | 179.5° |
| C33 | C30 | C31 | H3 | 0.2° | 0.0° |
| C33 | C30 | C29 | H22 | 0.1° | 0.6° |
| C30 | C33 | N34 | H23 | 179.8° | 180.0° |
| C30 | C33 | N35 | H25 | 0.0° | 0.0° |
| C30 | C33 | N35 | H352 | 180.0° | 180.0° |
| C29 | C30 | C33 | N35 | 127.4° | 0.6° |
| C30 | C29 | C28 | H22 | 180.0° | 179.9° |
| C30 | C29 | C28 | H1 | 179.6° | 179.9° |
| C29 | C30 | C31 | H3 | 179.9° | 179.4° |
| N35 | C33 | N34 | H23 | 0.0° | 0.0° |
| C33 | N35 | H25 | H352 | 180.0° | 180.0° |
| H1 | C28 | C29 | H22 | 0.4° | 0.0° |
| H2 | C14 | C15 | H5 | 71.8° | 63.0° |
| H2 | C14 | C15 | H4 | 167.9° | 56.9° |
| H2 | C14 | N19 | H18 | 149.3° | 146.0° |
| H3 | C31 | C32 | H6 | 0.0° | 0.1° |
| H7 | C22 | C23 | H19 | 173.1° | 180.0° |
| H7 | C22 | C23 | H20 | 54.2° | 60.0° |
| H8 | C22 | C23 | H19 | 66.1° | 60.0° |
| H8 | C22 | C23 | H20 | 175.0° | 179.9° |
| H9 | C01 | C02 | H10 | 0.4° | 0.3° |
| H10 | C02 | C04 | H11 | 0.0° | 0.0° |
| H11 | C04 | C06 | H13 | 0.0° | 0.1° |
| H12 | C05 | N11 | H16 | 178.4° | 145.0° |
| H13 | C06 | C08 | H14 | 0.4° | 0.2° |
| H19 | C23 | N24 | H21 | 10.9° | 120.0° |
| H20 | C23 | N24 | H21 | 129.8° | 120.0° |
