MZV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
C28 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
C30 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
N24 | N25 | sing | 1.41Å | 1.35Å | Aromatic |
N24 | C23 | sing | 1.36Å | 1.33Å | Aromatic |
C22 | C23 | sing | 1.48Å | 1.51Å | |
C22 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
N25 | N26 | doub | 1.29Å | 1.33Å | Aromatic |
C23 | N27 | doub | 1.32Å | 1.34Å | Aromatic |
C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
C20 | N19 | sing | 1.40Å | 1.45Å | |
O01 | C02 | doub | 1.22Å | 1.20Å | |
N26 | N27 | sing | 1.29Å | 1.35Å | Aromatic |
C02 | N19 | sing | 1.35Å | 1.44Å | |
C02 | C03 | sing | 1.48Å | 1.52Å | |
C03 | C04 | doub | 1.40Å | 1.37Å | Aromatic |
C03 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
F07 | C06 | sing | 1.40Å | 1.36Å | |
C18 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
C05 | C06 | sing | 1.51Å | 1.53Å | |
C05 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | F08 | sing | 1.40Å | 1.37Å | |
C06 | F09 | sing | 1.40Å | 1.36Å | |
C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
C11 | C12 | sing | 1.48Å | 1.54Å | |
C12 | N13 | doub | 1.33Å | 1.33Å | Aromatic |
C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
N13 | C14 | sing | 1.32Å | 1.33Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C16 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.08Å | 1.08Å | |
C14 | H3 | sing | 1.08Å | 1.08Å | |
C04 | H4 | sing | 1.08Å | 1.08Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
C18 | H7 | sing | 1.08Å | 1.08Å | |
C21 | H8 | sing | 1.08Å | 1.08Å | |
C28 | H9 | sing | 1.08Å | 1.08Å | |
C29 | H10 | sing | 1.08Å | 1.08Å | |
C30 | H11 | sing | 1.08Å | 1.08Å | |
N19 | H12 | sing | 0.97Å | 1.00Å | |
N24 | H13 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C28 | C29 | C30 | 119.9° | 120.2° |
C29 | C28 | C22 | 119.5° | 120.0° |
C29 | C28 | H9 | 120.3° | 120.0° |
C28 | C29 | H10 | 120.1° | 119.9° |
C29 | C30 | C20 | 119.6° | 120.2° |
C30 | C29 | H10 | 120.1° | 119.9° |
C29 | C30 | H11 | 120.2° | 119.9° |
C28 | C22 | C23 | 120.6° | 120.1° |
C28 | C22 | C21 | 120.9° | 119.8° |
C22 | C28 | H9 | 120.2° | 120.0° |
C30 | C20 | C21 | 120.7° | 120.0° |
C30 | C20 | N19 | 122.1° | 120.0° |
C20 | C30 | H11 | 120.2° | 119.9° |
N25 | N24 | C23 | 107.2° | 105.3° |
N24 | N25 | N26 | 109.0° | 106.8° |
N25 | N24 | H13 | 126.4° | 127.4° |
N24 | C23 | C22 | 125.6° | 126.5° |
N24 | C23 | N27 | 108.8° | 107.1° |
C23 | N24 | H13 | 126.4° | 127.4° |
C23 | C22 | C21 | 118.5° | 120.1° |
C22 | C23 | N27 | 125.6° | 126.4° |
C22 | C21 | C20 | 119.3° | 119.7° |
C22 | C21 | H8 | 120.4° | 120.1° |
N25 | N26 | N27 | 107.4° | 110.4° |
C23 | N27 | N26 | 107.5° | 110.4° |
C21 | C20 | N19 | 117.2° | 120.0° |
C20 | C21 | H8 | 120.3° | 120.1° |
C20 | N19 | C02 | 122.0° | 120.0° |
C20 | N19 | H12 | 119.0° | 120.0° |
O01 | C02 | N19 | 124.3° | 120.0° |
O01 | C02 | C03 | 121.8° | 120.0° |
N19 | C02 | C03 | 113.8° | 120.0° |
C02 | N19 | H12 | 119.0° | 120.0° |
C02 | C03 | C04 | 117.6° | 120.1° |
C02 | C03 | C18 | 120.9° | 120.1° |
C04 | C03 | C18 | 121.4° | 119.8° |
C03 | C04 | C05 | 119.9° | 120.1° |
C03 | C04 | H4 | 120.1° | 119.9° |
C03 | C18 | C11 | 119.2° | 119.8° |
C03 | C18 | H7 | 120.4° | 120.2° |
C04 | C05 | C06 | 117.8° | 119.9° |
C04 | C05 | C10 | 119.9° | 120.3° |
C05 | C04 | H4 | 120.0° | 120.0° |
F07 | C06 | C05 | 111.1° | 109.5° |
F07 | C06 | F08 | 108.0° | 109.4° |
F07 | C06 | F09 | 110.2° | 109.5° |
C18 | C11 | C10 | 119.8° | 119.9° |
C18 | C11 | C12 | 120.6° | 120.1° |
C11 | C18 | H7 | 120.5° | 120.1° |
C06 | C05 | C10 | 122.3° | 119.9° |
C05 | C06 | F08 | 108.5° | 109.5° |
C05 | C06 | F09 | 110.3° | 109.5° |
C05 | C10 | C11 | 119.8° | 120.2° |
C05 | C10 | H5 | 120.1° | 119.9° |
F08 | C06 | F09 | 108.7° | 109.5° |
C10 | C11 | C12 | 119.6° | 120.1° |
C11 | C10 | H5 | 120.0° | 119.9° |
C11 | C12 | N13 | 120.2° | 119.7° |
C11 | C12 | C17 | 118.9° | 119.7° |
N13 | C12 | C17 | 120.9° | 120.5° |
C12 | N13 | C14 | 121.0° | 121.6° |
C12 | C17 | C16 | 120.0° | 119.1° |
C12 | C17 | H6 | 120.0° | 120.5° |
N13 | C14 | C15 | 120.8° | 120.9° |
N13 | C14 | H3 | 119.6° | 119.5° |
C17 | C16 | C15 | 117.2° | 118.5° |
C17 | C16 | H1 | 121.4° | 120.7° |
C16 | C17 | H6 | 120.0° | 120.5° |
C14 | C15 | C16 | 120.2° | 119.4° |
C14 | C15 | H2 | 119.9° | 120.3° |
C15 | C14 | H3 | 119.6° | 119.6° |
C15 | C16 | H1 | 121.4° | 120.8° |
C16 | C15 | H2 | 119.9° | 120.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C28 | C29 | C30 | H10 | 180.0° | 180.0° |
C29 | C28 | C22 | H9 | 180.0° | 180.0° |
C28 | C29 | C30 | C20 | 0.0° | 0.3° |
C29 | C28 | C22 | C23 | 179.0° | 179.9° |
C29 | C28 | C22 | C21 | 0.5° | 0.3° |
C28 | C29 | C30 | H11 | 180.0° | 180.0° |
C30 | C29 | C28 | C22 | 0.3° | 0.0° |
C29 | C30 | C20 | H11 | 180.0° | 179.7° |
C29 | C30 | C20 | C21 | 0.2° | 0.3° |
C29 | C30 | C20 | N19 | 179.6° | 179.7° |
C30 | C29 | C28 | H9 | 179.7° | 180.0° |
C28 | C22 | C23 | N24 | 23.7° | 0.1° |
C28 | C22 | C23 | C21 | 179.4° | 179.7° |
C28 | C22 | C23 | N27 | 154.2° | 179.7° |
C28 | C22 | C21 | C20 | 0.3° | 0.3° |
C28 | C22 | C21 | H8 | 179.7° | 179.7° |
C22 | C28 | C29 | H10 | 179.7° | 180.0° |
C30 | C20 | C21 | C22 | 0.1° | 0.0° |
C30 | C20 | C21 | N19 | 179.8° | 180.0° |
C30 | C20 | N19 | C02 | 31.8° | 146.7° |
C30 | C20 | C21 | H8 | 179.9° | 180.0° |
C20 | C30 | C29 | H10 | 180.0° | 179.7° |
C30 | C20 | N19 | H12 | 148.2° | 33.4° |
N25 | N24 | C23 | H13 | 180.0° | 180.0° |
N25 | N24 | C23 | C22 | 179.6° | 180.0° |
N25 | N24 | C23 | N27 | 1.3° | 0.2° |
N24 | N25 | N26 | N27 | 1.0° | 0.3° |
N24 | C23 | C22 | N27 | 177.9° | 179.8° |
N24 | C23 | C22 | C21 | 156.8° | 179.8° |
C23 | N24 | N25 | N26 | 0.2° | 0.1° |
N24 | C23 | N27 | N26 | 1.9° | 0.4° |
C23 | C22 | C21 | C20 | 179.2° | 179.9° |
C22 | C23 | N27 | N26 | 179.8° | 179.8° |
C23 | C22 | C21 | H8 | 0.8° | 0.1° |
C23 | C22 | C28 | H9 | 1.0° | 0.1° |
C22 | C23 | N24 | H13 | 0.5° | 0.0° |
C21 | C22 | C23 | N27 | 25.2° | 0.0° |
C22 | C21 | C20 | H8 | 180.0° | 180.0° |
C22 | C21 | C20 | N19 | 179.8° | 180.0° |
C21 | C22 | C28 | H9 | 179.5° | 179.8° |
N25 | N26 | N27 | C23 | 1.8° | 0.5° |
N26 | N25 | N24 | H13 | 179.8° | 179.9° |
N27 | C23 | N24 | H13 | 178.7° | 179.8° |
C21 | C20 | N19 | C02 | 148.1° | 33.4° |
C21 | C20 | C30 | H11 | 179.8° | 180.0° |
C21 | C20 | N19 | H12 | 31.9° | 146.6° |
C20 | N19 | C02 | O01 | 0.7° | 5.3° |
C20 | N19 | C02 | H12 | 180.0° | 179.9° |
C20 | N19 | C02 | C03 | 178.2° | 174.7° |
N19 | C20 | C21 | H8 | 0.2° | 0.0° |
N19 | C20 | C30 | H11 | 0.4° | 0.0° |
O01 | C02 | N19 | C03 | 177.5° | 180.0° |
O01 | C02 | C03 | C04 | 16.9° | 180.0° |
O01 | C02 | C03 | C18 | 164.6° | 0.0° |
O01 | C02 | N19 | H12 | 179.3° | 174.7° |
N19 | C02 | C03 | C04 | 160.7° | 0.0° |
N19 | C02 | C03 | C18 | 17.8° | 180.0° |
C02 | C03 | C04 | C18 | 178.5° | 180.0° |
C02 | C03 | C04 | C05 | 179.1° | 179.8° |
C02 | C03 | C18 | C11 | 179.6° | 180.0° |
C02 | C03 | C04 | H4 | 0.9° | 0.0° |
C02 | C03 | C18 | H7 | 0.3° | 0.0° |
C03 | C02 | N19 | H12 | 1.8° | 5.2° |
C03 | C04 | C05 | H4 | 180.0° | 179.7° |
C04 | C03 | C18 | C11 | 1.2° | 0.0° |
C03 | C04 | C05 | C06 | 179.3° | 179.9° |
C03 | C04 | C05 | C10 | 0.5° | 0.5° |
C04 | C03 | C18 | H7 | 178.8° | 180.0° |
C18 | C03 | C04 | C05 | 0.6° | 0.2° |
C03 | C18 | C11 | H7 | 180.0° | 180.0° |
C03 | C18 | C11 | C10 | 1.6° | 0.0° |
C03 | C18 | C11 | C12 | 179.8° | 179.8° |
C18 | C03 | C04 | H4 | 179.4° | 180.0° |
C04 | C05 | C06 | F07 | 42.9° | 120.0° |
C04 | C05 | C06 | C10 | 178.8° | 179.5° |
C04 | C05 | C06 | F08 | 75.7° | 0.0° |
C04 | C05 | C06 | F09 | 165.4° | 120.0° |
C04 | C05 | C10 | C11 | 0.9° | 0.5° |
C04 | C05 | C10 | H5 | 179.1° | 179.5° |
F07 | C06 | C05 | F08 | 118.6° | 120.0° |
F07 | C06 | C05 | F09 | 122.5° | 120.0° |
F07 | C06 | C05 | C10 | 138.3° | 60.6° |
F07 | C06 | F08 | F09 | 119.5° | 120.0° |
C18 | C11 | C10 | C05 | 1.4° | 0.2° |
C18 | C11 | C10 | C12 | 178.2° | 179.8° |
C18 | C11 | C12 | N13 | 21.4° | 179.7° |
C18 | C11 | C12 | C17 | 160.6° | 0.6° |
C18 | C11 | C10 | H5 | 178.6° | 179.8° |
C05 | C06 | F08 | F09 | 120.0° | 120.1° |
C06 | C05 | C10 | C11 | 179.6° | 180.0° |
C06 | C05 | C04 | H4 | 0.7° | 0.3° |
C06 | C05 | C10 | H5 | 0.4° | 0.0° |
C10 | C05 | C06 | F08 | 103.1° | 179.5° |
C10 | C05 | C06 | F09 | 15.8° | 59.4° |
C05 | C10 | C11 | H5 | 180.0° | 180.0° |
C05 | C10 | C11 | C12 | 179.7° | 180.0° |
C10 | C05 | C04 | H4 | 179.5° | 179.8° |
C10 | C11 | C12 | N13 | 156.9° | 0.1° |
C10 | C11 | C12 | C17 | 21.2° | 179.2° |
C10 | C11 | C18 | H7 | 178.4° | 180.0° |
C11 | C12 | N13 | C17 | 178.0° | 179.1° |
C11 | C12 | N13 | C14 | 179.1° | 180.0° |
C11 | C12 | C17 | C16 | 178.9° | 179.7° |
C12 | C11 | C10 | H5 | 0.3° | 0.0° |
C11 | C12 | C17 | H6 | 1.1° | 0.8° |
C12 | C11 | C18 | H7 | 0.2° | 0.2° |
N13 | C12 | C17 | C16 | 0.9° | 0.6° |
C12 | N13 | C14 | C15 | 0.6° | 0.6° |
C12 | N13 | C14 | H3 | 179.4° | 179.4° |
N13 | C12 | C17 | H6 | 179.1° | 180.0° |
C17 | C12 | N13 | C14 | 1.1° | 0.9° |
C12 | C17 | C16 | H6 | 180.0° | 179.4° |
C12 | C17 | C16 | C15 | 0.2° | 0.0° |
C12 | C17 | C16 | H1 | 179.8° | 179.7° |
N13 | C14 | C15 | H3 | 180.0° | 180.0° |
N13 | C14 | C15 | C16 | 0.1° | 0.0° |
N13 | C14 | C15 | H2 | 179.9° | 180.0° |
C17 | C16 | C15 | C14 | 0.2° | 0.3° |
C17 | C16 | C15 | H1 | 180.0° | 179.7° |
C17 | C16 | C15 | H2 | 179.8° | 179.8° |
C14 | C15 | C16 | H2 | 180.0° | 180.0° |
C14 | C15 | C16 | H1 | 179.7° | 180.0° |
C16 | C15 | C14 | H3 | 179.9° | 180.0° |
C15 | C16 | C17 | H6 | 179.8° | 179.5° |
H1 | C16 | C15 | H2 | 0.3° | 0.1° |
H1 | C16 | C17 | H6 | 0.2° | 0.3° |
H2 | C15 | C14 | H3 | 0.1° | 0.1° |
H9 | C28 | C29 | H10 | 0.3° | 0.0° |
H10 | C29 | C30 | H11 | 0.0° | 0.0° |