50O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C18 | N15 | sing | 1.45Å | 1.45Å | |
N15 | C10 | sing | 1.34Å | 1.34Å | |
O22 | C21 | sing | 1.43Å | 1.43Å | |
O23 | C16 | sing | 1.43Å | 1.43Å | |
C21 | C16 | sing | 1.51Å | 1.51Å | |
C10 | N4 | doub | 1.34Å | 1.34Å | Aromatic |
C10 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
N4 | C1 | sing | 1.34Å | 1.34Å | Aromatic |
C16 | C14 | sing | 1.53Å | 1.53Å | |
C14 | N3 | sing | 1.48Å | 1.48Å | |
C6 | N8 | sing | 1.39Å | 1.39Å | Aromatic |
C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
C1 | N3 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
N8 | C12 | doub | 1.31Å | 1.31Å | Aromatic |
N3 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C2 | sing | 1.42Å | 1.42Å | Aromatic |
C7 | N11 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
C12 | N11 | sing | 1.36Å | 1.36Å | Aromatic |
O20 | C13 | doub | 1.21Å | 1.21Å | |
C5 | C13 | sing | 1.48Å | 1.48Å | |
C5 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
N11 | C17 | sing | 1.46Å | 1.46Å | |
C13 | N19 | sing | 1.35Å | 1.35Å | |
N19 | C24 | sing | 1.48Å | 1.48Å | |
N19 | C25 | sing | 1.49Å | 1.49Å | |
C28 | C25 | sing | 1.49Å | 1.49Å | |
C28 | C29 | sing | 1.49Å | 1.49Å | |
C24 | C27 | sing | 1.48Å | 1.48Å | |
C24 | C26 | sing | 1.48Å | 1.48Å | |
C25 | C29 | sing | 1.49Å | 1.49Å | |
C27 | C26 | sing | 1.49Å | 1.49Å | |
C18 | H1 | sing | 1.10Å | 1.10Å | |
C18 | H2 | sing | 1.10Å | 1.10Å | |
C18 | H3 | sing | 1.10Å | 1.10Å | |
C17 | H4 | sing | 1.10Å | 1.10Å | |
C17 | H5 | sing | 1.10Å | 1.10Å | |
C17 | H6 | sing | 1.10Å | 1.10Å | |
C16 | H7 | sing | 1.10Å | 1.10Å | |
C21 | H8 | sing | 1.10Å | 1.10Å | |
C21 | H9 | sing | 1.10Å | 1.10Å | |
C24 | H10 | sing | 1.10Å | 1.10Å | |
C12 | H11 | sing | 1.08Å | 1.08Å | |
C27 | H12 | sing | 1.10Å | 1.10Å | |
C27 | H13 | sing | 1.10Å | 1.10Å | |
C9 | H14 | sing | 1.08Å | 1.08Å | |
C14 | H15 | sing | 1.10Å | 1.10Å | |
C14 | H16 | sing | 1.10Å | 1.10Å | |
N15 | H17 | sing | 1.00Å | 1.00Å | |
O22 | H18 | sing | 0.95Å | 0.95Å | |
O23 | H19 | sing | 0.95Å | 0.95Å | |
C25 | H20 | sing | 1.10Å | 1.10Å | |
C26 | H21 | sing | 1.10Å | 1.10Å | |
C26 | H22 | sing | 1.10Å | 1.10Å | |
C28 | H23 | sing | 1.10Å | 1.10Å | |
C28 | H24 | sing | 1.10Å | 1.10Å | |
C29 | H25 | sing | 1.10Å | 1.10Å | |
C29 | H26 | sing | 1.10Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | N15 | C10 | 122.9° | 122.9° |
N15 | C18 | H1 | 109.5° | 109.5° |
N15 | C18 | H2 | 109.5° | 109.5° |
N15 | C18 | H3 | 109.5° | 109.5° |
C18 | N15 | H17 | 106.0° | 106.0° |
N15 | C10 | N4 | 118.6° | 118.6° |
N15 | C10 | C6 | 120.8° | 120.8° |
C10 | N15 | H17 | 106.0° | 106.0° |
O22 | C21 | C16 | 109.2° | 109.2° |
O22 | C21 | H8 | 109.6° | 109.6° |
O22 | C21 | H9 | 109.5° | 109.5° |
C21 | O22 | H18 | 109.5° | 109.5° |
O23 | C16 | C21 | 108.2° | 108.2° |
O23 | C16 | C14 | 109.9° | 109.9° |
O23 | C16 | H7 | 108.4° | 108.4° |
C16 | O23 | H19 | 109.5° | 109.5° |
C21 | C16 | C14 | 115.4° | 115.4° |
C21 | C16 | H7 | 107.5° | 107.5° |
C16 | C21 | H8 | 109.5° | 109.5° |
C16 | C21 | H9 | 109.5° | 109.5° |
N4 | C10 | C6 | 120.6° | 120.6° |
C10 | N4 | C1 | 117.6° | 117.6° |
C10 | C6 | N8 | 129.3° | 129.3° |
C10 | C6 | C7 | 120.2° | 120.2° |
N4 | C1 | N3 | 123.9° | 123.9° |
N4 | C1 | C2 | 127.8° | 127.8° |
C16 | C14 | N3 | 112.8° | 112.8° |
C14 | C16 | H7 | 107.2° | 107.2° |
C16 | C14 | H15 | 108.6° | 108.6° |
C16 | C14 | H16 | 108.6° | 108.6° |
C14 | N3 | C1 | 125.4° | 125.4° |
C14 | N3 | C5 | 126.5° | 126.5° |
N3 | C14 | H15 | 108.6° | 108.6° |
N3 | C14 | H16 | 108.6° | 108.6° |
N8 | C6 | C7 | 110.5° | 110.5° |
C6 | N8 | C12 | 103.8° | 103.8° |
C6 | C7 | C2 | 120.5° | 120.5° |
C6 | C7 | N11 | 105.6° | 105.6° |
N3 | C1 | C2 | 108.4° | 108.4° |
C1 | N3 | C5 | 108.0° | 108.0° |
C1 | C2 | C7 | 113.2° | 113.2° |
C1 | C2 | C9 | 106.9° | 106.9° |
N8 | C12 | N11 | 114.3° | 114.3° |
N8 | C12 | H11 | 122.8° | 122.8° |
N3 | C5 | C13 | 123.7° | 123.7° |
N3 | C5 | C9 | 109.2° | 109.2° |
C2 | C7 | N11 | 133.8° | 133.8° |
C7 | C2 | C9 | 139.9° | 139.9° |
C7 | N11 | C12 | 105.9° | 105.9° |
C7 | N11 | C17 | 127.7° | 127.7° |
C2 | C9 | C5 | 107.6° | 107.6° |
C2 | C9 | H14 | 126.3° | 126.2° |
C12 | N11 | C17 | 126.4° | 126.4° |
N11 | C12 | H11 | 122.8° | 122.8° |
O20 | C13 | C5 | 117.8° | 117.8° |
O20 | C13 | N19 | 121.7° | 121.7° |
C13 | C5 | C9 | 126.9° | 126.9° |
C5 | C13 | N19 | 119.0° | 119.0° |
C5 | C9 | H14 | 126.2° | 126.2° |
N11 | C17 | H4 | 109.5° | 109.5° |
N11 | C17 | H5 | 109.5° | 109.5° |
N11 | C17 | H6 | 109.5° | 109.5° |
C13 | N19 | C24 | 114.7° | 114.7° |
C13 | N19 | C25 | 125.7° | 125.7° |
C24 | N19 | C25 | 119.5° | 119.5° |
N19 | C24 | C27 | 120.5° | 120.5° |
N19 | C24 | C26 | 119.4° | 119.4° |
N19 | C24 | H10 | 115.2° | 115.2° |
N19 | C25 | C28 | 120.0° | 120.0° |
N19 | C25 | C29 | 119.6° | 119.6° |
N19 | C25 | H20 | 115.3° | 115.3° |
C25 | C28 | C29 | 59.9° | 59.9° |
C28 | C25 | C29 | 60.1° | 60.1° |
C28 | C25 | H20 | 115.3° | 115.3° |
C25 | C28 | H23 | 120.0° | 120.0° |
C25 | C28 | H24 | 120.0° | 120.0° |
C28 | C29 | C25 | 59.9° | 59.9° |
C29 | C28 | H23 | 120.0° | 120.0° |
C29 | C28 | H24 | 120.0° | 120.0° |
C28 | C29 | H25 | 120.0° | 120.0° |
C28 | C29 | H26 | 120.0° | 120.0° |
C27 | C24 | C26 | 60.3° | 60.3° |
C24 | C27 | C26 | 59.8° | 59.8° |
C27 | C24 | H10 | 115.2° | 115.2° |
C24 | C27 | H12 | 120.0° | 120.0° |
C24 | C27 | H13 | 120.0° | 120.0° |
C24 | C26 | C27 | 59.8° | 59.8° |
C26 | C24 | H10 | 115.2° | 115.2° |
C24 | C26 | H21 | 120.0° | 120.0° |
C24 | C26 | H22 | 120.0° | 120.0° |
C29 | C25 | H20 | 115.4° | 115.4° |
C25 | C29 | H25 | 120.0° | 120.0° |
C25 | C29 | H26 | 120.0° | 120.0° |
C26 | C27 | H12 | 120.0° | 120.0° |
C26 | C27 | H13 | 120.0° | 120.0° |
C27 | C26 | H21 | 120.0° | 120.0° |
C27 | C26 | H22 | 120.0° | 120.0° |
H1 | C18 | H2 | 109.4° | 109.4° |
H1 | C18 | H3 | 109.5° | 109.5° |
H2 | C18 | H3 | 109.5° | 109.5° |
H4 | C17 | H5 | 109.5° | 109.5° |
H4 | C17 | H6 | 109.5° | 109.5° |
H5 | C17 | H6 | 109.5° | 109.5° |
H8 | C21 | H9 | 109.4° | 109.4° |
H12 | C27 | H13 | 109.5° | 109.5° |
H15 | C14 | H16 | 109.5° | 109.5° |
H21 | C26 | H22 | 109.5° | 109.5° |
H23 | C28 | H24 | 109.5° | 109.5° |
H25 | C29 | H26 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | N15 | C10 | H17 | 121.8° | 121.8° |
C18 | N15 | C10 | N4 | 7.5° | 7.5° |
C18 | N15 | C10 | C6 | 173.0° | 173.0° |
N15 | C18 | H1 | H2 | 120.0° | 120.0° |
N15 | C18 | H1 | H3 | 120.0° | 120.0° |
N15 | C18 | H2 | H3 | 120.0° | 120.0° |
N15 | C10 | N4 | C6 | 179.4° | 179.4° |
N15 | C10 | N4 | C1 | 177.1° | 177.1° |
N15 | C10 | C6 | N8 | 1.7° | 1.7° |
N15 | C10 | C6 | C7 | 179.7° | 179.7° |
C10 | N15 | C18 | H1 | 180.0° | 180.0° |
C10 | N15 | C18 | H2 | 60.0° | 60.0° |
C10 | N15 | C18 | H3 | 60.0° | 60.0° |
O22 | C21 | C16 | O23 | 28.7° | 28.7° |
O22 | C21 | C16 | H8 | 120.0° | 120.0° |
O22 | C21 | C16 | H9 | 120.0° | 120.0° |
O22 | C21 | C16 | C14 | 152.3° | 152.3° |
O22 | C21 | C16 | H7 | 88.2° | 88.2° |
O22 | C21 | H8 | H9 | 120.1° | 120.1° |
O23 | C16 | C21 | C14 | 123.6° | 123.6° |
O23 | C16 | C21 | H7 | 116.9° | 116.9° |
O23 | C16 | C14 | H7 | 117.7° | 117.7° |
O23 | C16 | C14 | N3 | 81.8° | 81.8° |
O23 | C16 | C21 | H8 | 91.3° | 91.3° |
O23 | C16 | C21 | H9 | 148.7° | 148.7° |
O23 | C16 | C14 | H15 | 38.7° | 38.7° |
O23 | C16 | C14 | H16 | 157.7° | 157.7° |
C21 | C16 | C14 | H7 | 119.7° | 119.7° |
C21 | C16 | C14 | N3 | 155.5° | 155.5° |
C16 | C21 | H8 | H9 | 120.1° | 120.1° |
C21 | C16 | C14 | H15 | 84.0° | 84.0° |
C21 | C16 | C14 | H16 | 35.0° | 35.0° |
C16 | C21 | O22 | H18 | 180.0° | 180.0° |
C21 | C16 | O23 | H19 | 180.0° | 180.0° |
N4 | C10 | C6 | N8 | 177.7° | 177.7° |
N4 | C10 | C6 | C7 | 0.3° | 0.3° |
C10 | N4 | C1 | N3 | 176.3° | 176.3° |
C10 | N4 | C1 | C2 | 3.4° | 3.4° |
N4 | C10 | N15 | H17 | 114.3° | 114.3° |
C6 | C10 | N4 | C1 | 2.3° | 2.3° |
C10 | C6 | N8 | C7 | 178.1° | 178.1° |
C10 | C6 | N8 | C12 | 178.0° | 178.0° |
C10 | C6 | C7 | C2 | 2.1° | 2.1° |
C10 | C6 | C7 | N11 | 179.0° | 179.0° |
C6 | C10 | N15 | H17 | 65.1° | 65.1° |
N4 | C1 | N3 | C14 | 4.0° | 4.0° |
N4 | C1 | N3 | C2 | 179.8° | 179.8° |
N4 | C1 | N3 | C5 | 178.8° | 178.8° |
N4 | C1 | C2 | C7 | 1.6° | 1.6° |
N4 | C1 | C2 | C9 | 179.1° | 179.1° |
C16 | C14 | N3 | H15 | 120.5° | 120.5° |
C16 | C14 | N3 | H16 | 120.5° | 120.5° |
C16 | C14 | N3 | C1 | 55.2° | 55.2° |
C16 | C14 | N3 | C5 | 121.5° | 121.5° |
C14 | C16 | C21 | H8 | 32.3° | 32.3° |
C14 | C16 | C21 | H9 | 87.8° | 87.8° |
C16 | C14 | H15 | H16 | 118.5° | 118.5° |
C14 | C16 | O23 | H19 | 53.3° | 53.2° |
C14 | N3 | C1 | C5 | 177.2° | 177.2° |
C14 | N3 | C1 | C2 | 175.8° | 175.8° |
C14 | N3 | C5 | C13 | 9.8° | 9.8° |
C14 | N3 | C5 | C9 | 176.0° | 176.0° |
N3 | C14 | C16 | H7 | 35.9° | 35.9° |
N3 | C14 | H15 | H16 | 118.5° | 118.5° |
N8 | C6 | C7 | C2 | 176.2° | 176.2° |
N8 | C6 | C7 | N11 | 0.6° | 0.6° |
C6 | N8 | C12 | N11 | 1.0° | 1.0° |
C6 | N8 | C12 | H11 | 179.0° | 179.0° |
C6 | C7 | C2 | C1 | 1.3° | 1.3° |
C7 | C6 | N8 | C12 | 0.2° | 0.2° |
C6 | C7 | C2 | N11 | 175.8° | 175.8° |
C6 | C7 | C2 | C9 | 177.7° | 177.7° |
C6 | C7 | N11 | C12 | 1.2° | 1.2° |
C6 | C7 | N11 | C17 | 179.2° | 179.2° |
N3 | C1 | C2 | C7 | 178.2° | 178.2° |
N3 | C1 | C2 | C9 | 1.1° | 1.1° |
C1 | N3 | C5 | C13 | 173.0° | 173.0° |
C1 | N3 | C5 | C9 | 1.1° | 1.1° |
C1 | N3 | C14 | H15 | 65.3° | 65.3° |
C1 | N3 | C14 | H16 | 175.7° | 175.7° |
C2 | C1 | N3 | C5 | 1.4° | 1.4° |
C1 | C2 | C7 | C9 | 179.0° | 179.0° |
C1 | C2 | C7 | N11 | 177.0° | 177.0° |
C1 | C2 | C9 | C5 | 0.4° | 0.4° |
C1 | C2 | C9 | H14 | 179.6° | 179.6° |
N8 | C12 | N11 | C7 | 1.4° | 1.4° |
N8 | C12 | N11 | H11 | 180.0° | 180.0° |
N8 | C12 | N11 | C17 | 178.9° | 178.9° |
N3 | C5 | C9 | C2 | 0.5° | 0.5° |
N3 | C5 | C13 | O20 | 59.8° | 59.8° |
N3 | C5 | C13 | C9 | 173.1° | 173.1° |
N3 | C5 | C13 | N19 | 133.7° | 133.7° |
N3 | C5 | C9 | H14 | 179.5° | 179.6° |
C5 | N3 | C14 | H15 | 118.0° | 118.0° |
C5 | N3 | C14 | H16 | 1.0° | 1.0° |
C2 | C7 | N11 | C12 | 175.1° | 175.1° |
C7 | C2 | C9 | C5 | 178.6° | 178.6° |
C2 | C7 | N11 | C17 | 4.6° | 4.6° |
C7 | C2 | C9 | H14 | 1.4° | 1.4° |
N11 | C7 | C2 | C9 | 1.9° | 1.9° |
C7 | N11 | C12 | C17 | 179.7° | 179.7° |
C7 | N11 | C17 | H4 | 180.0° | 180.0° |
C7 | N11 | C17 | H5 | 60.0° | 60.0° |
C7 | N11 | C17 | H6 | 60.0° | 60.0° |
C7 | N11 | C12 | H11 | 178.6° | 178.6° |
C2 | C9 | C5 | C13 | 173.5° | 173.5° |
C2 | C9 | C5 | H14 | 180.0° | 180.0° |
C12 | N11 | C17 | H4 | 0.4° | 0.4° |
C12 | N11 | C17 | H5 | 120.4° | 120.4° |
C12 | N11 | C17 | H6 | 119.6° | 119.6° |
O20 | C13 | C5 | N19 | 166.5° | 166.5° |
O20 | C13 | C5 | C9 | 113.2° | 113.2° |
O20 | C13 | N19 | C24 | 167.8° | 167.8° |
O20 | C13 | N19 | C25 | 6.9° | 6.9° |
C5 | C13 | N19 | C24 | 26.3° | 26.3° |
C5 | C13 | N19 | C25 | 159.0° | 159.0° |
C13 | C5 | C9 | H14 | 6.5° | 6.5° |
C9 | C5 | C13 | N19 | 53.2° | 53.2° |
N11 | C17 | H4 | H5 | 120.0° | 120.0° |
N11 | C17 | H4 | H6 | 120.0° | 120.0° |
N11 | C17 | H5 | H6 | 120.0° | 120.0° |
C17 | N11 | C12 | H11 | 1.1° | 1.1° |
C13 | N19 | C24 | C25 | 175.1° | 175.1° |
C13 | N19 | C25 | C28 | 26.5° | 26.5° |
C13 | N19 | C24 | C27 | 113.2° | 113.2° |
C13 | N19 | C24 | C26 | 175.9° | 175.9° |
C13 | N19 | C25 | C29 | 97.1° | 97.1° |
C13 | N19 | C24 | H10 | 32.3° | 32.3° |
C13 | N19 | C25 | H20 | 118.6° | 118.6° |
C24 | N19 | C25 | C28 | 159.0° | 159.0° |
N19 | C24 | C27 | C26 | 108.7° | 108.7° |
N19 | C24 | C27 | H10 | 145.5° | 145.5° |
N19 | C24 | C26 | H10 | 143.6° | 143.6° |
C24 | N19 | C25 | C29 | 88.4° | 88.4° |
N19 | C24 | C27 | H12 | 142.0° | 142.0° |
N19 | C24 | C27 | H13 | 0.7° | 0.8° |
C24 | N19 | C25 | H20 | 56.0° | 56.0° |
N19 | C24 | C26 | H21 | 1.0° | 1.0° |
N19 | C24 | C26 | H22 | 140.1° | 140.1° |
N19 | C25 | C28 | C29 | 109.0° | 109.0° |
N19 | C25 | C28 | H20 | 145.1° | 145.1° |
C25 | N19 | C24 | C27 | 71.7° | 71.7° |
C25 | N19 | C24 | C26 | 0.8° | 0.8° |
N19 | C25 | C29 | H20 | 144.4° | 144.4° |
C25 | N19 | C24 | H10 | 142.8° | 142.8° |
N19 | C25 | C28 | H23 | 0.5° | 0.5° |
N19 | C25 | C28 | H24 | 141.6° | 141.6° |
N19 | C25 | C29 | H25 | 0.3° | 0.3° |
N19 | C25 | C29 | H26 | 140.8° | 140.8° |
C25 | C28 | C29 | H23 | 109.4° | 109.4° |
C25 | C28 | C29 | H24 | 109.4° | 109.5° |
C28 | C25 | C29 | H20 | 105.9° | 105.9° |
C25 | C28 | H23 | H24 | 144.8° | 144.8° |
C25 | C28 | C29 | H25 | 109.5° | 109.5° |
C25 | C28 | C29 | H26 | 109.5° | 109.5° |
C29 | C28 | H23 | H24 | 144.8° | 144.8° |
C28 | C29 | H25 | H26 | 144.7° | 144.7° |
C27 | C24 | C26 | H10 | 105.9° | 105.9° |
C24 | C27 | C26 | H12 | 109.4° | 109.4° |
C24 | C27 | C26 | H13 | 109.4° | 109.4° |
C24 | C27 | H12 | H13 | 144.9° | 144.8° |
C27 | C24 | C26 | H21 | 109.4° | 109.4° |
C27 | C24 | C26 | H22 | 109.4° | 109.4° |
C24 | C26 | H21 | H22 | 144.8° | 144.8° |
C25 | C29 | H25 | H26 | 144.8° | 144.8° |
C26 | C27 | H12 | H13 | 144.8° | 144.8° |
C27 | C26 | H21 | H22 | 144.9° | 144.9° |
H1 | C18 | H2 | H3 | 120.0° | 120.0° |
H1 | C18 | N15 | H17 | 58.1° | 58.1° |
H2 | C18 | N15 | H17 | 61.8° | 61.8° |
H3 | C18 | N15 | H17 | 178.1° | 178.1° |
H4 | C17 | H5 | H6 | 120.0° | 120.0° |
H7 | C16 | C21 | H8 | 151.8° | 151.8° |
H7 | C16 | C21 | H9 | 31.8° | 31.8° |
H7 | C16 | C14 | H15 | 156.4° | 156.4° |
H7 | C16 | C14 | H16 | 84.6° | 84.6° |
H7 | C16 | O23 | H19 | 63.7° | 63.8° |
H8 | C21 | O22 | H18 | 60.0° | 60.0° |
H9 | C21 | O22 | H18 | 60.0° | 60.0° |
H10 | C24 | C27 | H12 | 3.6° | 3.6° |
H10 | C24 | C27 | H13 | 144.8° | 144.7° |
H10 | C24 | C26 | H21 | 144.7° | 144.7° |
H10 | C24 | C26 | H22 | 3.6° | 3.6° |
H12 | C27 | C26 | H21 | 141.1° | 141.1° |
H12 | C27 | C26 | H22 | 0.0° | 0.0° |
H13 | C27 | C26 | H21 | 0.0° | 0.0° |
H13 | C27 | C26 | H22 | 141.2° | 141.2° |
H20 | C25 | C28 | H23 | 144.6° | 144.6° |
H20 | C25 | C28 | H24 | 3.5° | 3.5° |
H20 | C25 | C29 | H25 | 144.7° | 144.7° |
H20 | C25 | C29 | H26 | 3.5° | 3.5° |
H23 | C28 | C29 | H25 | 0.0° | 0.0° |
H23 | C28 | C29 | H26 | 141.1° | 141.1° |
H24 | C28 | C29 | H25 | 141.1° | 141.0° |
H24 | C28 | C29 | H26 | 0.0° | 0.0° |