M9R
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O25 | C24 | doub | 1.22Å | 1.22Å | |
C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C31 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
C30 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
C24 | C26 | sing | 1.48Å | 1.51Å | |
C24 | N23 | sing | 1.35Å | 1.34Å | |
C26 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
N23 | C15 | sing | 1.40Å | 1.35Å | |
C29 | F32 | sing | 1.35Å | 1.34Å | |
C29 | C28 | doub | 1.39Å | 1.38Å | Aromatic |
C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
O22 | C20 | doub | 1.22Å | 1.24Å | |
C17 | C20 | sing | 1.47Å | 1.50Å | |
C17 | C18 | doub | 1.40Å | 1.37Å | Aromatic |
C20 | O21 | sing | 1.35Å | 1.24Å | |
C14 | N11 | sing | 1.39Å | 1.40Å | |
C14 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
C12 | N11 | sing | 1.47Å | 1.45Å | |
C12 | C13 | sing | 1.53Å | 1.51Å | |
C09 | C10 | sing | 1.53Å | 1.52Å | |
C09 | N08 | sing | 1.47Å | 1.44Å | |
N11 | C10 | sing | 1.47Å | 1.45Å | |
N08 | C01 | sing | 1.40Å | 1.38Å | |
N08 | C13 | sing | 1.47Å | 1.44Å | |
C02 | C01 | doub | 1.39Å | 1.37Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
C01 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
F33 | C07 | sing | 1.40Å | 1.27Å | |
C05 | C07 | sing | 1.51Å | 1.48Å | |
F35 | C07 | sing | 1.40Å | 1.28Å | |
C07 | F34 | sing | 1.40Å | 1.29Å | |
C04 | H1 | sing | 1.08Å | 1.08Å | |
C03 | H2 | sing | 1.08Å | 1.08Å | |
C02 | H3 | sing | 1.08Å | 1.08Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C09 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H12 | sing | 1.09Å | 1.10Å | |
C19 | H13 | sing | 1.08Å | 1.08Å | |
C18 | H14 | sing | 1.08Å | 1.08Å | |
O21 | H15 | sing | 0.97Å | 0.95Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
N23 | H17 | sing | 0.97Å | 1.00Å | |
C31 | H18 | sing | 1.08Å | 1.08Å | |
C30 | H19 | sing | 1.08Å | 1.08Å | |
C28 | H20 | sing | 1.08Å | 1.08Å | |
C27 | H21 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O25 | C24 | C26 | 116.8° | 120.0° |
O25 | C24 | N23 | 120.5° | 120.0° |
C30 | C31 | C26 | 120.4° | 119.9° |
C31 | C30 | C29 | 119.9° | 120.1° |
C30 | C31 | H18 | 119.8° | 120.0° |
C31 | C30 | H19 | 120.1° | 120.0° |
C31 | C26 | C24 | 118.6° | 120.1° |
C31 | C26 | C27 | 118.3° | 119.8° |
C26 | C31 | H18 | 119.8° | 120.1° |
C30 | C29 | F32 | 120.8° | 119.9° |
C30 | C29 | C28 | 120.3° | 120.3° |
C29 | C30 | H19 | 120.0° | 119.9° |
C26 | C24 | N23 | 122.7° | 120.0° |
C24 | C26 | C27 | 123.1° | 120.2° |
C24 | N23 | C15 | 127.9° | 120.0° |
C24 | N23 | H17 | 116.1° | 120.0° |
C26 | C27 | C28 | 122.1° | 119.9° |
C26 | C27 | H21 | 119.0° | 120.1° |
N23 | C15 | C16 | 117.3° | 120.0° |
N23 | C15 | C14 | 124.2° | 120.0° |
C15 | N23 | H17 | 116.1° | 120.0° |
F32 | C29 | C28 | 118.8° | 119.8° |
C29 | C28 | C27 | 119.0° | 120.1° |
C29 | C28 | H20 | 120.5° | 120.0° |
C27 | C28 | H20 | 120.5° | 119.9° |
C28 | C27 | H21 | 118.9° | 120.0° |
C16 | C15 | C14 | 118.5° | 119.9° |
C15 | C16 | C17 | 121.7° | 119.8° |
C15 | C16 | H16 | 119.2° | 120.1° |
C15 | C14 | N11 | 125.5° | 119.9° |
C15 | C14 | C19 | 119.4° | 120.1° |
C16 | C17 | C20 | 120.9° | 120.0° |
C16 | C17 | C18 | 119.6° | 120.0° |
C17 | C16 | H16 | 119.1° | 120.1° |
O22 | C20 | C17 | 120.1° | 120.0° |
O22 | C20 | O21 | 120.8° | 120.0° |
C20 | C17 | C18 | 119.5° | 120.0° |
C17 | C20 | O21 | 119.1° | 120.0° |
C17 | C18 | C19 | 119.1° | 120.0° |
C17 | C18 | H14 | 120.4° | 120.0° |
C20 | O21 | H15 | 109.5° | 117.0° |
N11 | C14 | C19 | 115.1° | 120.0° |
C14 | N11 | C12 | 119.3° | 111.0° |
C14 | N11 | C10 | 121.0° | 111.0° |
C14 | C19 | C18 | 121.7° | 120.1° |
C14 | C19 | H13 | 119.1° | 119.9° |
N11 | C12 | C13 | 104.8° | 109.4° |
C12 | N11 | C10 | 119.6° | 110.9° |
N11 | C12 | H7 | 110.6° | 109.5° |
N11 | C12 | H8 | 110.6° | 109.5° |
C12 | C13 | N08 | 104.8° | 109.3° |
C12 | C13 | H5 | 110.6° | 109.5° |
C12 | C13 | H6 | 110.6° | 109.5° |
C13 | C12 | H7 | 110.6° | 109.5° |
C13 | C12 | H8 | 110.6° | 109.5° |
C10 | C09 | N08 | 108.2° | 109.4° |
C09 | C10 | N11 | 106.9° | 109.3° |
C09 | C10 | H9 | 110.1° | 109.5° |
C09 | C10 | H10 | 110.1° | 109.5° |
C10 | C09 | H11 | 109.8° | 109.5° |
C10 | C09 | H12 | 109.8° | 109.4° |
C09 | N08 | C01 | 120.2° | 111.0° |
C09 | N08 | C13 | 119.4° | 110.9° |
N08 | C09 | H11 | 109.8° | 109.5° |
N08 | C09 | H12 | 109.8° | 109.5° |
N11 | C10 | H9 | 110.1° | 109.5° |
N11 | C10 | H10 | 110.1° | 109.5° |
C01 | N08 | C13 | 120.4° | 111.0° |
N08 | C01 | C02 | 118.7° | 120.0° |
N08 | C01 | C06 | 121.6° | 120.1° |
N08 | C13 | H5 | 110.6° | 109.5° |
N08 | C13 | H6 | 110.6° | 109.4° |
C01 | C02 | C03 | 120.7° | 119.9° |
C02 | C01 | C06 | 119.7° | 119.9° |
C01 | C02 | H3 | 119.6° | 120.1° |
C02 | C03 | C04 | 119.6° | 120.1° |
C02 | C03 | H2 | 120.2° | 119.9° |
C03 | C02 | H3 | 119.6° | 120.0° |
C01 | C06 | C05 | 119.4° | 119.9° |
C01 | C06 | H4 | 120.3° | 120.0° |
C03 | C04 | C05 | 119.8° | 120.1° |
C03 | C04 | H1 | 120.1° | 119.9° |
C04 | C03 | H2 | 120.2° | 120.0° |
C18 | C19 | H13 | 119.1° | 119.9° |
C19 | C18 | H14 | 120.4° | 120.0° |
C06 | C05 | C04 | 120.7° | 120.1° |
C06 | C05 | C07 | 121.5° | 120.0° |
C05 | C06 | H4 | 120.3° | 120.1° |
C04 | C05 | C07 | 117.8° | 119.9° |
C05 | C04 | H1 | 120.1° | 119.9° |
F33 | C07 | C05 | 109.5° | 109.5° |
F33 | C07 | F35 | 110.9° | 109.5° |
F33 | C07 | F34 | 103.9° | 109.4° |
C05 | C07 | F35 | 111.6° | 109.5° |
C05 | C07 | F34 | 112.4° | 109.5° |
F35 | C07 | F34 | 108.3° | 109.5° |
H5 | C13 | H6 | 109.5° | 109.5° |
H7 | C12 | H8 | 109.4° | 109.5° |
H9 | C10 | H10 | 109.5° | 109.5° |
H11 | C09 | H12 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O25 | C24 | C26 | C31 | 1.5° | 179.7° |
O25 | C24 | C26 | N23 | 178.2° | 180.0° |
O25 | C24 | C26 | C27 | 177.5° | 0.0° |
O25 | C24 | N23 | C15 | 172.6° | 4.5° |
O25 | C24 | N23 | H17 | 7.3° | 175.5° |
C30 | C31 | C26 | H18 | 180.0° | 179.9° |
C31 | C30 | C29 | H19 | 180.0° | 179.9° |
C30 | C31 | C26 | C24 | 179.1° | 180.0° |
C30 | C31 | C26 | C27 | 0.1° | 0.3° |
C31 | C30 | C29 | F32 | 179.5° | 180.0° |
C31 | C30 | C29 | C28 | 0.1° | 0.1° |
C26 | C31 | C30 | C29 | 0.1° | 0.0° |
C31 | C26 | C24 | C27 | 179.0° | 179.7° |
C31 | C26 | C24 | N23 | 179.7° | 0.3° |
C31 | C26 | C27 | C28 | 0.3° | 0.6° |
C26 | C31 | C30 | H19 | 179.9° | 180.0° |
C31 | C26 | C27 | H21 | 179.7° | 179.7° |
C30 | C29 | F32 | C28 | 179.6° | 180.0° |
C30 | C29 | C28 | C27 | 0.1° | 0.3° |
C29 | C30 | C31 | H18 | 179.9° | 180.0° |
C30 | C29 | C28 | H20 | 179.9° | 180.0° |
C26 | C24 | N23 | C15 | 9.2° | 175.5° |
C24 | C26 | C27 | C28 | 179.3° | 179.7° |
C26 | C24 | N23 | H17 | 170.8° | 4.5° |
C24 | C26 | C31 | H18 | 0.9° | 0.0° |
C24 | C26 | C27 | H21 | 0.7° | 0.0° |
N23 | C24 | C26 | C27 | 0.7° | 180.0° |
C24 | N23 | C15 | H17 | 180.0° | 179.9° |
C24 | N23 | C15 | C16 | 97.3° | 34.6° |
C24 | N23 | C15 | C14 | 81.9° | 144.8° |
C26 | C27 | C28 | C29 | 0.3° | 0.6° |
C26 | C27 | C28 | H21 | 180.0° | 179.7° |
C27 | C26 | C31 | H18 | 179.9° | 179.8° |
C26 | C27 | C28 | H20 | 179.7° | 179.7° |
N23 | C15 | C16 | C14 | 179.2° | 179.4° |
N23 | C15 | C16 | C17 | 179.5° | 180.0° |
N23 | C15 | C14 | N11 | 1.5° | 0.3° |
N23 | C15 | C14 | C19 | 180.0° | 180.0° |
N23 | C15 | C16 | H16 | 0.5° | 0.3° |
F32 | C29 | C28 | C27 | 179.7° | 179.7° |
F32 | C29 | C30 | H19 | 0.5° | 0.0° |
F32 | C29 | C28 | H20 | 0.3° | 0.0° |
C29 | C28 | C27 | H20 | 180.0° | 179.7° |
C28 | C29 | C30 | H19 | 179.9° | 180.0° |
C29 | C28 | C27 | H21 | 179.7° | 179.7° |
C15 | C16 | C17 | H16 | 180.0° | 179.7° |
C15 | C16 | C17 | C20 | 179.3° | 179.7° |
C15 | C16 | C17 | C18 | 0.3° | 0.3° |
C16 | C15 | C14 | N11 | 179.4° | 179.7° |
C16 | C15 | C14 | C19 | 0.9° | 0.6° |
C16 | C15 | N23 | H17 | 82.7° | 145.3° |
C14 | C15 | C16 | C17 | 0.3° | 0.6° |
C15 | C14 | N11 | C19 | 178.6° | 179.7° |
C15 | C14 | N11 | C12 | 69.4° | 119.7° |
C15 | C14 | N11 | C10 | 114.0° | 116.5° |
C15 | C14 | C19 | C18 | 0.9° | 0.3° |
C15 | C14 | C19 | H13 | 179.1° | 179.7° |
C14 | C15 | C16 | H16 | 179.7° | 179.7° |
C14 | C15 | N23 | H17 | 98.2° | 35.3° |
C16 | C17 | C20 | O22 | 0.1° | 0.0° |
C16 | C17 | C20 | C18 | 179.0° | 180.0° |
C16 | C17 | C20 | O21 | 178.7° | 180.0° |
C16 | C17 | C18 | C19 | 0.3° | 0.0° |
C16 | C17 | C18 | H14 | 179.7° | 180.0° |
O22 | C20 | C17 | O21 | 178.7° | 180.0° |
O22 | C20 | C17 | C18 | 179.0° | 180.0° |
O22 | C20 | O21 | H15 | 0.0° | 0.0° |
C20 | C17 | C18 | C19 | 179.3° | 180.0° |
C20 | C17 | C18 | H14 | 0.7° | 0.0° |
C17 | C20 | O21 | H15 | 178.7° | 180.0° |
C20 | C17 | C16 | H16 | 0.7° | 0.0° |
C18 | C17 | C20 | O21 | 0.3° | 0.0° |
C17 | C18 | C19 | C14 | 0.3° | 0.1° |
C17 | C18 | C19 | H14 | 180.0° | 180.0° |
C17 | C18 | C19 | H13 | 179.7° | 180.0° |
C18 | C17 | C16 | H16 | 179.7° | 180.0° |
C14 | N11 | C12 | C10 | 176.6° | 123.8° |
C14 | N11 | C12 | C13 | 138.7° | 176.8° |
C14 | N11 | C10 | C09 | 158.8° | 176.9° |
N11 | C14 | C19 | C18 | 179.6° | 180.0° |
C14 | N11 | C12 | H7 | 102.1° | 63.2° |
C14 | N11 | C12 | H8 | 19.4° | 56.8° |
C14 | N11 | C10 | H9 | 39.2° | 63.2° |
C14 | N11 | C10 | H10 | 81.6° | 56.9° |
N11 | C14 | C19 | H13 | 0.5° | 0.0° |
C19 | C14 | N11 | C12 | 109.2° | 60.0° |
C19 | C14 | N11 | C10 | 67.4° | 63.8° |
C14 | C19 | C18 | H13 | 180.0° | 179.9° |
C14 | C19 | C18 | H14 | 179.7° | 179.9° |
N11 | C12 | C13 | H7 | 119.3° | 120.0° |
N11 | C12 | C13 | H8 | 119.3° | 120.0° |
C12 | N11 | C10 | C09 | 24.7° | 59.3° |
N11 | C12 | C13 | N08 | 67.7° | 58.4° |
N11 | C12 | C13 | H5 | 173.1° | 178.4° |
N11 | C12 | C13 | H6 | 51.6° | 61.5° |
N11 | C12 | H7 | H8 | 122.2° | 120.0° |
C12 | N11 | C10 | H9 | 144.3° | 60.6° |
C12 | N11 | C10 | H10 | 94.9° | 179.3° |
C12 | C13 | N08 | C09 | 35.3° | 59.3° |
C13 | C12 | N11 | C10 | 38.0° | 59.3° |
C12 | C13 | N08 | C01 | 144.0° | 176.8° |
C12 | C13 | N08 | H5 | 119.3° | 120.0° |
C12 | C13 | N08 | H6 | 119.2° | 120.0° |
C12 | C13 | H5 | H6 | 122.2° | 120.1° |
C13 | C12 | H7 | H8 | 122.1° | 120.1° |
C10 | C09 | N08 | H11 | 119.8° | 119.9° |
C10 | C09 | N08 | H12 | 119.8° | 119.9° |
C09 | C10 | N11 | H9 | 119.6° | 119.9° |
C09 | C10 | N11 | H10 | 119.6° | 120.0° |
C10 | C09 | N08 | C01 | 152.8° | 176.8° |
C10 | C09 | N08 | C13 | 27.8° | 59.3° |
C09 | C10 | H9 | H10 | 121.2° | 120.1° |
C10 | C09 | H11 | H12 | 120.6° | 120.0° |
N08 | C09 | C10 | N11 | 58.3° | 58.4° |
C09 | N08 | C01 | C13 | 179.3° | 123.8° |
C09 | N08 | C01 | C02 | 14.6° | 123.8° |
C09 | N08 | C01 | C06 | 164.9° | 55.9° |
C09 | N08 | C13 | H5 | 154.6° | 179.3° |
C09 | N08 | C13 | H6 | 83.9° | 60.7° |
N08 | C09 | C10 | H9 | 177.8° | 61.6° |
N08 | C09 | C10 | H10 | 61.4° | 178.3° |
N08 | C09 | H11 | H12 | 120.6° | 120.1° |
C10 | N11 | C12 | H7 | 81.3° | 60.7° |
C10 | N11 | C12 | H8 | 157.2° | 179.4° |
N11 | C10 | H9 | H10 | 121.2° | 120.1° |
N11 | C10 | C09 | H11 | 178.1° | 61.6° |
N11 | C10 | C09 | H12 | 61.5° | 178.4° |
N08 | C01 | C02 | C06 | 179.5° | 179.7° |
N08 | C01 | C02 | C03 | 179.6° | 180.0° |
N08 | C01 | C06 | C05 | 180.0° | 179.8° |
N08 | C01 | C02 | H3 | 0.4° | 0.3° |
N08 | C01 | C06 | H4 | 0.1° | 0.0° |
C01 | N08 | C13 | H5 | 24.7° | 56.8° |
C01 | N08 | C13 | H6 | 96.8° | 63.2° |
C01 | N08 | C09 | H11 | 33.0° | 63.3° |
C01 | N08 | C09 | H12 | 87.4° | 56.8° |
C13 | N08 | C01 | C02 | 166.1° | 0.0° |
C13 | N08 | C01 | C06 | 14.5° | 179.8° |
N08 | C13 | H5 | H6 | 122.1° | 120.0° |
N08 | C13 | C12 | H7 | 51.6° | 61.6° |
N08 | C13 | C12 | H8 | 173.0° | 178.4° |
C13 | N08 | C09 | H11 | 147.7° | 60.6° |
C13 | N08 | C09 | H12 | 91.9° | 179.2° |
C01 | C02 | C03 | H3 | 180.0° | 179.8° |
C01 | C02 | C03 | C04 | 0.2° | 0.0° |
C02 | C01 | C06 | C05 | 0.5° | 0.5° |
C01 | C02 | C03 | H2 | 179.8° | 180.0° |
C02 | C01 | C06 | H4 | 179.5° | 179.8° |
C03 | C02 | C01 | C06 | 0.1° | 0.2° |
C02 | C03 | C04 | H2 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.6° | 0.0° |
C02 | C03 | C04 | H1 | 179.4° | 179.9° |
C01 | C06 | C05 | H4 | 180.0° | 179.7° |
C01 | C06 | C05 | C04 | 0.9° | 0.5° |
C01 | C06 | C05 | C07 | 179.2° | 179.7° |
C06 | C01 | C02 | H3 | 179.9° | 180.0° |
C03 | C04 | C05 | C06 | 0.9° | 0.3° |
C03 | C04 | C05 | H1 | 180.0° | 179.9° |
C03 | C04 | C05 | C07 | 179.2° | 180.0° |
C04 | C03 | C02 | H3 | 179.8° | 179.7° |
C06 | C05 | C04 | C07 | 179.9° | 179.8° |
C06 | C05 | C07 | F33 | 146.4° | 59.7° |
C06 | C05 | C07 | F35 | 23.3° | 179.8° |
C06 | C05 | C07 | F34 | 98.7° | 60.2° |
C06 | C05 | C04 | H1 | 179.1° | 179.8° |
C04 | C05 | C07 | F33 | 33.5° | 120.0° |
C04 | C05 | C07 | F35 | 156.6° | 0.0° |
C04 | C05 | C07 | F34 | 81.4° | 120.0° |
C05 | C04 | C03 | H2 | 179.4° | 179.9° |
C04 | C05 | C06 | H4 | 179.1° | 179.7° |
F33 | C07 | C05 | F35 | 123.1° | 120.0° |
F33 | C07 | C05 | F34 | 114.9° | 119.9° |
F33 | C07 | F35 | F34 | 113.3° | 119.9° |
C05 | C07 | F35 | F34 | 124.3° | 120.0° |
C07 | C05 | C04 | H1 | 0.8° | 0.0° |
C07 | C05 | C06 | H4 | 0.7° | 0.0° |
H1 | C04 | C03 | H2 | 0.6° | 0.0° |
H2 | C03 | C02 | H3 | 0.2° | 0.2° |
H5 | C13 | C12 | H7 | 67.7° | 58.4° |
H5 | C13 | C12 | H8 | 53.8° | 61.6° |
H6 | C13 | C12 | H7 | 170.8° | 178.5° |
H6 | C13 | C12 | H8 | 67.7° | 58.5° |
H9 | C10 | C09 | H11 | 62.3° | 178.5° |
H9 | C10 | C09 | H12 | 58.0° | 58.4° |
H10 | C10 | C09 | H11 | 58.5° | 58.4° |
H10 | C10 | C09 | H12 | 178.8° | 61.7° |
H13 | C19 | C18 | H14 | 0.3° | 0.0° |
H18 | C31 | C30 | H19 | 0.1° | 0.1° |
H20 | C28 | C27 | H21 | 0.3° | 0.0° |