AX0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | C01 | doub | 1.33Å | 1.33Å | |
C02 | C03 | sing | 1.47Å | 1.50Å | |
C03 | O04 | doub | 1.22Å | 1.20Å | |
C03 | N05 | sing | 1.35Å | 1.50Å | |
C27 | C26 | sing | 1.51Å | 1.47Å | |
N05 | C06 | sing | 1.40Å | 1.49Å | |
C31 | C30 | sing | 1.51Å | 1.50Å | |
C28 | C26 | doub | 1.37Å | 1.39Å | Aromatic |
C28 | C29 | sing | 1.40Å | 1.46Å | Aromatic |
C26 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
C33 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
C33 | C32 | sing | 1.38Å | 1.37Å | Aromatic |
C06 | C07 | sing | 1.39Å | 1.41Å | Aromatic |
C29 | C30 | sing | 1.46Å | 1.46Å | Aromatic |
C29 | C23 | doub | 1.41Å | 1.37Å | Aromatic |
C30 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
C32 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
C07 | C08 | doub | 1.38Å | 1.37Å | Aromatic |
C25 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
C09 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
C09 | N10 | sing | 1.40Å | 1.38Å | |
C23 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
C23 | O22 | sing | 1.35Å | 1.40Å | Aromatic |
C21 | C20 | sing | 1.47Å | 1.42Å | |
C21 | O22 | sing | 1.35Å | 1.36Å | Aromatic |
N10 | C20 | sing | 1.37Å | 1.35Å | Aromatic |
N10 | N11 | sing | 1.40Å | 1.36Å | Aromatic |
C20 | C19 | doub | 1.39Å | 1.45Å | Aromatic |
N11 | C12 | doub | 1.31Å | 1.40Å | Aromatic |
C19 | C12 | sing | 1.47Å | 1.36Å | Aromatic |
C19 | C17 | sing | 1.47Å | 1.45Å | |
N18 | C17 | sing | 1.39Å | 1.44Å | |
C12 | C13 | sing | 1.47Å | 1.41Å | |
C17 | N16 | doub | 1.31Å | 1.34Å | |
C13 | O14 | doub | 1.22Å | 1.23Å | |
C13 | N15 | sing | 1.35Å | 1.37Å | |
N16 | N15 | sing | 1.39Å | 1.38Å | |
C24 | H1 | sing | 1.08Å | 1.08Å | |
C28 | H2 | sing | 1.08Å | 1.08Å | |
C01 | H3 | sing | 1.08Å | 1.08Å | |
C01 | H4 | sing | 1.08Å | 1.08Å | |
C02 | H5 | sing | 1.08Å | 1.08Å | |
C07 | H6 | sing | 1.08Å | 1.08Å | |
C08 | H7 | sing | 1.08Å | 1.08Å | |
C25 | H8 | sing | 1.08Å | 1.08Å | |
C27 | H9 | sing | 1.09Å | 1.10Å | |
C27 | H10 | sing | 1.09Å | 1.10Å | |
C27 | H11 | sing | 1.09Å | 1.10Å | |
C31 | H12 | sing | 1.09Å | 1.10Å | |
C31 | H13 | sing | 1.09Å | 1.10Å | |
C31 | H14 | sing | 1.09Å | 1.10Å | |
C32 | H15 | sing | 1.08Å | 1.08Å | |
C33 | H16 | sing | 1.08Å | 1.08Å | |
N05 | H17 | sing | 0.97Å | 1.00Å | |
N15 | H18 | sing | 0.97Å | 1.00Å | |
N18 | H19 | sing | 0.97Å | 1.00Å | |
N18 | H20 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 120.7° | 120.0° |
C02 | C01 | H3 | 120.0° | 120.0° |
C02 | C01 | H4 | 120.0° | 120.0° |
C01 | C02 | H5 | 119.6° | 120.0° |
C02 | C03 | O04 | 119.9° | 120.0° |
C02 | C03 | N05 | 118.4° | 120.0° |
C03 | C02 | H5 | 119.7° | 120.0° |
O04 | C03 | N05 | 121.8° | 120.0° |
C03 | N05 | C06 | 125.4° | 120.0° |
C03 | N05 | H17 | 117.3° | 120.0° |
C27 | C26 | C28 | 121.2° | 119.8° |
C27 | C26 | C25 | 118.3° | 119.8° |
C26 | C27 | H9 | 109.5° | 109.4° |
C26 | C27 | H10 | 109.5° | 109.5° |
C26 | C27 | H11 | 109.5° | 109.5° |
N05 | C06 | C33 | 118.1° | 120.0° |
N05 | C06 | C07 | 121.9° | 120.0° |
C06 | N05 | H17 | 117.3° | 120.0° |
C31 | C30 | C29 | 125.6° | 127.0° |
C31 | C30 | C21 | 127.4° | 126.9° |
C30 | C31 | H12 | 109.5° | 109.5° |
C30 | C31 | H13 | 109.4° | 109.5° |
C30 | C31 | H14 | 109.5° | 109.4° |
C26 | C28 | C29 | 119.5° | 119.7° |
C28 | C26 | C25 | 120.5° | 120.5° |
C26 | C28 | H2 | 120.3° | 120.1° |
C28 | C29 | C30 | 133.7° | 134.2° |
C28 | C29 | C23 | 119.2° | 120.1° |
C29 | C28 | H2 | 120.3° | 120.2° |
C26 | C25 | C24 | 120.2° | 120.7° |
C26 | C25 | H8 | 119.9° | 119.6° |
C06 | C33 | C32 | 119.8° | 120.0° |
C33 | C06 | C07 | 119.9° | 120.0° |
C06 | C33 | H16 | 120.1° | 120.0° |
C33 | C32 | C09 | 120.0° | 120.0° |
C33 | C32 | H15 | 120.0° | 120.0° |
C32 | C33 | H16 | 120.1° | 120.1° |
C06 | C07 | C08 | 120.3° | 120.0° |
C06 | C07 | H6 | 119.8° | 120.0° |
C30 | C29 | C23 | 107.1° | 105.7° |
C29 | C30 | C21 | 107.0° | 106.1° |
C29 | C23 | C24 | 121.1° | 119.1° |
C29 | C23 | O22 | 107.7° | 107.6° |
C30 | C21 | C20 | 130.7° | 125.1° |
C30 | C21 | O22 | 107.5° | 109.7° |
C32 | C09 | C08 | 121.0° | 120.0° |
C32 | C09 | N10 | 116.4° | 120.0° |
C09 | C32 | H15 | 120.0° | 120.0° |
C07 | C08 | C09 | 119.0° | 120.0° |
C08 | C07 | H6 | 119.8° | 120.0° |
C07 | C08 | H7 | 120.5° | 120.0° |
C25 | C24 | C23 | 119.5° | 119.9° |
C25 | C24 | H1 | 120.3° | 120.1° |
C24 | C25 | H8 | 119.9° | 119.7° |
C08 | C09 | N10 | 122.5° | 119.9° |
C09 | C08 | H7 | 120.5° | 120.0° |
C09 | N10 | C20 | 130.0° | 125.2° |
C09 | N10 | N11 | 121.1° | 125.3° |
C24 | C23 | O22 | 131.2° | 133.3° |
C23 | C24 | H1 | 120.3° | 120.1° |
C23 | O22 | C21 | 110.7° | 110.9° |
C20 | C21 | O22 | 121.8° | 125.2° |
C21 | C20 | N10 | 128.2° | 126.4° |
C21 | C20 | C19 | 125.1° | 126.4° |
C20 | N10 | N11 | 108.9° | 109.4° |
N10 | C20 | C19 | 106.7° | 107.3° |
N10 | N11 | C12 | 109.7° | 109.4° |
C20 | C19 | C12 | 108.0° | 106.5° |
C20 | C19 | C17 | 134.1° | 135.4° |
N11 | C12 | C19 | 106.7° | 107.4° |
N11 | C12 | C13 | 132.4° | 135.2° |
C12 | C19 | C17 | 117.8° | 118.1° |
C19 | C12 | C13 | 121.0° | 117.4° |
C19 | C17 | N18 | 119.3° | 120.1° |
C19 | C17 | N16 | 120.0° | 119.8° |
N18 | C17 | N16 | 120.7° | 120.1° |
C17 | N18 | H19 | 120.0° | 120.0° |
C17 | N18 | H20 | 120.0° | 120.0° |
C12 | C13 | O14 | 120.1° | 120.6° |
C12 | C13 | N15 | 119.6° | 118.8° |
C17 | N16 | N15 | 121.8° | 123.2° |
O14 | C13 | N15 | 120.3° | 120.6° |
C13 | N15 | N16 | 119.8° | 122.6° |
C13 | N15 | H18 | 120.1° | 118.7° |
N16 | N15 | H18 | 120.1° | 118.7° |
H3 | C01 | H4 | 120.0° | 120.0° |
H9 | C27 | H10 | 109.5° | 109.5° |
H9 | C27 | H11 | 109.5° | 109.4° |
H10 | C27 | H11 | 109.4° | 109.5° |
H12 | C31 | H13 | 109.5° | 109.5° |
H12 | C31 | H14 | 109.5° | 109.5° |
H13 | C31 | H14 | 109.5° | 109.5° |
H19 | N18 | H20 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | H5 | 180.0° | 179.9° |
C01 | C02 | C03 | O04 | 31.5° | 0.0° |
C01 | C02 | C03 | N05 | 148.7° | 180.0° |
C02 | C01 | H3 | H4 | 180.0° | 180.0° |
C02 | C03 | O04 | N05 | 179.9° | 180.0° |
C02 | C03 | N05 | C06 | 180.0° | 175.6° |
C03 | C02 | C01 | H3 | 0.0° | 180.0° |
C03 | C02 | C01 | H4 | 180.0° | 0.0° |
C02 | C03 | N05 | H17 | 0.1° | 4.5° |
O04 | C03 | N05 | C06 | 0.2° | 4.4° |
O04 | C03 | C02 | H5 | 148.5° | 180.0° |
O04 | C03 | N05 | H17 | 179.8° | 175.5° |
C03 | N05 | C06 | H17 | 180.0° | 180.0° |
C03 | N05 | C06 | C33 | 153.7° | 36.0° |
C03 | N05 | C06 | C07 | 27.7° | 144.3° |
N05 | C03 | C02 | H5 | 31.3° | 0.0° |
C27 | C26 | C28 | C25 | 179.9° | 179.9° |
C27 | C26 | C28 | C29 | 179.7° | 179.9° |
C27 | C26 | C25 | C24 | 179.5° | 180.0° |
C27 | C26 | C28 | H2 | 0.3° | 0.1° |
C27 | C26 | C25 | H8 | 0.5° | 0.1° |
C26 | C27 | H9 | H10 | 120.0° | 120.0° |
C26 | C27 | H9 | H11 | 120.0° | 120.0° |
C26 | C27 | H10 | H11 | 120.0° | 120.0° |
N05 | C06 | C33 | C07 | 178.7° | 179.7° |
N05 | C06 | C33 | C32 | 179.2° | 179.7° |
N05 | C06 | C07 | C08 | 179.5° | 179.7° |
N05 | C06 | C07 | H6 | 0.4° | 0.4° |
N05 | C06 | C33 | H16 | 0.8° | 0.3° |
C31 | C30 | C29 | C28 | 0.6° | 0.0° |
C31 | C30 | C29 | C21 | 179.7° | 180.0° |
C31 | C30 | C29 | C23 | 180.0° | 179.9° |
C31 | C30 | C21 | C20 | 0.4° | 0.1° |
C31 | C30 | C21 | O22 | 179.7° | 179.8° |
C30 | C31 | H12 | H13 | 120.0° | 120.0° |
C30 | C31 | H12 | H14 | 120.0° | 120.0° |
C30 | C31 | H13 | H14 | 120.0° | 120.0° |
C26 | C28 | C29 | H2 | 180.0° | 179.7° |
C26 | C28 | C29 | C30 | 179.7° | 180.0° |
C26 | C28 | C29 | C23 | 0.4° | 0.2° |
C28 | C26 | C25 | C24 | 0.4° | 0.1° |
C28 | C26 | C25 | H8 | 179.6° | 180.0° |
C28 | C26 | C27 | H9 | 90.1° | 90.1° |
C28 | C26 | C27 | H10 | 149.9° | 29.9° |
C28 | C26 | C27 | H11 | 30.0° | 149.9° |
C29 | C28 | C26 | C25 | 0.4° | 0.3° |
C28 | C29 | C30 | C23 | 179.4° | 179.8° |
C28 | C29 | C30 | C21 | 179.7° | 180.0° |
C28 | C29 | C23 | C24 | 0.4° | 0.0° |
C28 | C29 | C23 | O22 | 179.4° | 179.9° |
C26 | C25 | C24 | H8 | 180.0° | 179.9° |
C26 | C25 | C24 | C23 | 1.2° | 0.1° |
C26 | C25 | C24 | H1 | 178.8° | 179.9° |
C25 | C26 | C28 | H2 | 179.5° | 180.0° |
C25 | C26 | C27 | H9 | 90.0° | 90.0° |
C25 | C26 | C27 | H10 | 30.0° | 150.0° |
C25 | C26 | C27 | H11 | 149.9° | 29.9° |
C06 | C33 | C32 | H16 | 180.0° | 180.0° |
C06 | C33 | C32 | C09 | 0.6° | 0.0° |
C33 | C06 | C07 | C08 | 0.9° | 0.1° |
C33 | C06 | C07 | H6 | 179.0° | 180.0° |
C06 | C33 | C32 | H15 | 179.4° | 180.0° |
C33 | C06 | N05 | H17 | 26.3° | 143.9° |
C32 | C33 | C06 | C07 | 0.5° | 0.1° |
C33 | C32 | C09 | H15 | 180.0° | 180.0° |
C33 | C32 | C09 | C08 | 1.4° | 0.0° |
C33 | C32 | C09 | N10 | 178.8° | 179.9° |
C06 | C07 | C08 | H6 | 180.0° | 179.9° |
C06 | C07 | C08 | C09 | 0.2° | 0.1° |
C06 | C07 | C08 | H7 | 179.8° | 180.0° |
C07 | C06 | C33 | H16 | 179.5° | 180.0° |
C07 | C06 | N05 | H17 | 152.3° | 35.7° |
C30 | C29 | C23 | C24 | 179.1° | 179.8° |
C30 | C29 | C23 | O22 | 0.0° | 0.1° |
C29 | C30 | C21 | C20 | 179.3° | 180.0° |
C29 | C30 | C21 | O22 | 0.6° | 0.2° |
C30 | C29 | C28 | H2 | 0.2° | 0.3° |
C29 | C30 | C31 | H12 | 90.2° | 93.3° |
C29 | C30 | C31 | H13 | 149.8° | 146.7° |
C29 | C30 | C31 | H14 | 29.8° | 26.7° |
C23 | C29 | C30 | C21 | 0.3° | 0.2° |
C29 | C23 | C24 | C25 | 1.2° | 0.2° |
C29 | C23 | C24 | O22 | 178.8° | 179.8° |
C29 | C23 | O22 | C21 | 0.4° | 0.1° |
C29 | C23 | C24 | H1 | 178.8° | 179.8° |
C23 | C29 | C28 | H2 | 179.5° | 179.9° |
C30 | C21 | O22 | C23 | 0.6° | 0.2° |
C30 | C21 | C20 | O22 | 179.9° | 179.7° |
C30 | C21 | C20 | N10 | 66.0° | 57.9° |
C30 | C21 | C20 | C19 | 117.5° | 122.1° |
C21 | C30 | C31 | H12 | 90.2° | 86.6° |
C21 | C30 | C31 | H13 | 29.8° | 33.3° |
C21 | C30 | C31 | H14 | 149.8° | 153.3° |
C32 | C09 | C08 | C07 | 1.0° | 0.1° |
C32 | C09 | C08 | N10 | 177.2° | 179.9° |
C32 | C09 | N10 | C20 | 126.5° | 42.7° |
C32 | C09 | N10 | N11 | 53.0° | 137.4° |
C32 | C09 | C08 | H7 | 179.0° | 180.0° |
C09 | C32 | C33 | H16 | 179.4° | 180.0° |
C07 | C08 | C09 | H7 | 180.0° | 180.0° |
C07 | C08 | C09 | N10 | 178.2° | 180.0° |
C25 | C24 | C23 | H1 | 180.0° | 180.0° |
C25 | C24 | C23 | O22 | 180.0° | 180.0° |
C08 | C09 | N10 | C20 | 56.2° | 137.4° |
C08 | C09 | N10 | N11 | 124.4° | 42.6° |
C09 | C08 | C07 | H6 | 179.8° | 180.0° |
C08 | C09 | C32 | H15 | 178.6° | 180.0° |
C09 | N10 | C20 | C21 | 2.7° | 0.0° |
C09 | N10 | C20 | N11 | 179.5° | 180.0° |
C09 | N10 | C20 | C19 | 179.7° | 180.0° |
C09 | N10 | N11 | C12 | 179.7° | 180.0° |
N10 | C09 | C08 | H7 | 1.8° | 0.1° |
N10 | C09 | C32 | H15 | 1.2° | 0.1° |
C24 | C23 | O22 | C21 | 179.3° | 179.9° |
C23 | C24 | C25 | H8 | 178.8° | 179.8° |
C23 | O22 | C21 | C20 | 179.3° | 179.9° |
O22 | C23 | C24 | H1 | 0.0° | 0.0° |
C21 | C20 | N10 | C19 | 177.0° | 180.0° |
C21 | C20 | N10 | N11 | 177.8° | 180.0° |
C21 | C20 | C19 | C12 | 178.3° | 180.0° |
C21 | C20 | C19 | C17 | 3.3° | 0.0° |
O22 | C21 | C20 | N10 | 114.1° | 121.8° |
O22 | C21 | C20 | C19 | 62.4° | 58.2° |
C20 | N10 | N11 | C12 | 0.1° | 0.0° |
N10 | C20 | C19 | C12 | 1.2° | 0.0° |
N10 | C20 | C19 | C17 | 179.6° | 180.0° |
N11 | N10 | C20 | C19 | 0.8° | 0.0° |
N10 | N11 | C12 | C19 | 0.7° | 0.0° |
N10 | N11 | C12 | C13 | 179.7° | 180.0° |
C20 | C19 | C12 | N11 | 1.1° | 0.0° |
C20 | C19 | C12 | C17 | 178.7° | 180.0° |
C20 | C19 | C17 | N18 | 0.9° | 0.1° |
C20 | C19 | C12 | C13 | 179.2° | 180.0° |
C20 | C19 | C17 | N16 | 178.5° | 179.8° |
N11 | C12 | C19 | C13 | 179.7° | 179.9° |
N11 | C12 | C19 | C17 | 179.8° | 180.0° |
N11 | C12 | C13 | O14 | 0.7° | 0.1° |
N11 | C12 | C13 | N15 | 179.9° | 179.8° |
C12 | C19 | C17 | N18 | 179.2° | 180.0° |
C12 | C19 | C17 | N16 | 0.2° | 0.1° |
C19 | C12 | C13 | O14 | 179.7° | 180.0° |
C19 | C12 | C13 | N15 | 0.4° | 0.3° |
C19 | C17 | N18 | N16 | 179.4° | 179.9° |
C17 | C19 | C12 | C13 | 0.5° | 0.1° |
C19 | C17 | N16 | N15 | 0.1° | 0.1° |
C19 | C17 | N18 | H19 | 179.4° | 174.0° |
C19 | C17 | N18 | H20 | 0.6° | 5.9° |
N18 | C17 | N16 | N15 | 179.5° | 180.0° |
C17 | N18 | H19 | H20 | 180.0° | 179.9° |
C12 | C13 | O14 | N15 | 179.3° | 179.7° |
C12 | C13 | N15 | N16 | 0.1° | 0.3° |
C12 | C13 | N15 | H18 | 179.9° | 179.8° |
C17 | N16 | N15 | C13 | 0.2° | 0.1° |
C17 | N16 | N15 | H18 | 179.8° | 180.0° |
N16 | C17 | N18 | H19 | 0.0° | 5.8° |
N16 | C17 | N18 | H20 | 180.0° | 174.3° |
O14 | C13 | N15 | N16 | 179.3° | 180.0° |
O14 | C13 | N15 | H18 | 0.6° | 0.0° |
C13 | N15 | N16 | H18 | 180.0° | 179.9° |
H1 | C24 | C25 | H8 | 1.2° | 0.2° |
H3 | C01 | C02 | H5 | 180.0° | 0.0° |
H4 | C01 | C02 | H5 | 0.0° | 179.9° |
H6 | C07 | C08 | H7 | 0.2° | 0.1° |
H9 | C27 | H10 | H11 | 120.0° | 120.0° |
H12 | C31 | H13 | H14 | 120.0° | 120.0° |
H15 | C32 | C33 | H16 | 0.6° | 0.0° |