J9D
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N11 | C10 | sing | 1.39Å | 1.46Å | |
C10 | N09 | doub | 1.33Å | 1.32Å | Aromatic |
C10 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
N09 | C08 | sing | 1.32Å | 1.33Å | Aromatic |
O20 | C19 | sing | 1.43Å | 1.41Å | |
C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C08 | N07 | sing | 1.39Å | 1.45Å | |
C08 | N22 | doub | 1.32Å | 1.30Å | Aromatic |
N07 | C06 | sing | 1.39Å | 1.46Å | |
C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
C13 | N22 | sing | 1.33Å | 1.32Å | Aromatic |
C13 | N14 | sing | 1.40Å | 1.32Å | |
C06 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
C21 | N14 | sing | 1.37Å | 1.33Å | Aromatic |
C21 | C17 | doub | 1.35Å | 1.39Å | Aromatic |
C04 | C03 | doub | 1.40Å | 1.38Å | Aromatic |
N14 | C15 | sing | 1.36Å | 1.33Å | Aromatic |
C19 | C18 | sing | 1.53Å | 1.53Å | |
C17 | C18 | sing | 1.51Å | 1.53Å | |
C17 | N16 | sing | 1.34Å | 1.33Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | N16 | doub | 1.30Å | 1.32Å | Aromatic |
C03 | C24 | sing | 1.40Å | 1.38Å | Aromatic |
C03 | C02 | sing | 1.43Å | 1.53Å | |
C02 | N01 | trip | 1.14Å | 1.13Å | |
C15 | H1 | sing | 1.08Å | 1.08Å | |
C21 | H2 | sing | 1.08Å | 1.08Å | |
C24 | H3 | sing | 1.08Å | 1.08Å | |
C04 | H4 | sing | 1.08Å | 1.08Å | |
C05 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H6 | sing | 1.08Å | 1.08Å | |
C18 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H8 | sing | 1.09Å | 1.10Å | |
C19 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H10 | sing | 1.09Å | 1.10Å | |
C23 | H11 | sing | 1.08Å | 1.08Å | |
N07 | H12 | sing | 0.97Å | 1.00Å | |
N11 | H13 | sing | 0.97Å | 1.00Å | |
N11 | H14 | sing | 0.97Å | 1.00Å | |
O20 | H15 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N11 | C10 | N09 | 121.3° | 120.5° |
N11 | C10 | C12 | 120.3° | 120.4° |
C10 | N11 | H13 | 109.5° | 120.0° |
C10 | N11 | H14 | 109.5° | 120.0° |
N09 | C10 | C12 | 118.5° | 119.1° |
C10 | N09 | C08 | 121.2° | 120.7° |
C10 | C12 | C13 | 118.7° | 118.4° |
C10 | C12 | H6 | 120.6° | 120.8° |
N09 | C08 | N07 | 118.6° | 119.1° |
N09 | C08 | N22 | 121.0° | 121.7° |
O20 | C19 | C18 | 110.3° | 109.5° |
O20 | C19 | H9 | 109.3° | 109.4° |
O20 | C19 | H10 | 109.3° | 109.5° |
C19 | O20 | H15 | 109.5° | 114.0° |
C12 | C13 | N22 | 118.6° | 119.1° |
C12 | C13 | N14 | 121.6° | 120.4° |
C13 | C12 | H6 | 120.7° | 120.7° |
N07 | C08 | N22 | 120.4° | 119.2° |
C08 | N07 | C06 | 128.1° | 120.0° |
C08 | N07 | H12 | 116.0° | 120.0° |
C08 | N22 | C13 | 121.9° | 120.9° |
N07 | C06 | C05 | 117.0° | 119.9° |
N07 | C06 | C23 | 123.3° | 119.9° |
C06 | N07 | H12 | 116.0° | 120.0° |
C06 | C05 | C04 | 120.2° | 120.1° |
C05 | C06 | C23 | 119.6° | 120.1° |
C06 | C05 | H5 | 119.9° | 120.0° |
C05 | C04 | C03 | 120.0° | 119.9° |
C05 | C04 | H4 | 120.0° | 120.1° |
C04 | C05 | H5 | 119.9° | 119.9° |
N22 | C13 | N14 | 119.7° | 120.5° |
C13 | N14 | C21 | 126.5° | 126.4° |
C13 | N14 | C15 | 125.3° | 126.5° |
C06 | C23 | C24 | 120.0° | 120.0° |
C06 | C23 | H11 | 120.0° | 120.0° |
N14 | C21 | C17 | 107.3° | 106.8° |
C21 | N14 | C15 | 108.2° | 107.0° |
N14 | C21 | H2 | 126.3° | 126.6° |
C21 | C17 | C18 | 127.5° | 125.9° |
C21 | C17 | N16 | 106.4° | 108.2° |
C17 | C21 | H2 | 126.4° | 126.6° |
C04 | C03 | C24 | 120.4° | 119.9° |
C04 | C03 | C02 | 118.7° | 120.0° |
C03 | C04 | H4 | 120.0° | 120.0° |
N14 | C15 | N16 | 109.2° | 108.6° |
N14 | C15 | H1 | 125.4° | 125.7° |
C19 | C18 | C17 | 115.2° | 109.5° |
C19 | C18 | H7 | 108.0° | 109.4° |
C19 | C18 | H8 | 108.0° | 109.5° |
C18 | C19 | H9 | 109.3° | 109.4° |
C18 | C19 | H10 | 109.2° | 109.5° |
C18 | C17 | N16 | 126.1° | 125.9° |
C17 | C18 | H7 | 108.0° | 109.4° |
C17 | C18 | H8 | 108.0° | 109.5° |
C17 | N16 | C15 | 108.8° | 109.4° |
C23 | C24 | C03 | 119.7° | 119.9° |
C23 | C24 | H3 | 120.1° | 120.0° |
C24 | C23 | H11 | 120.0° | 120.0° |
N16 | C15 | H1 | 125.4° | 125.7° |
C24 | C03 | C02 | 120.9° | 120.1° |
C03 | C24 | H3 | 120.1° | 120.0° |
C03 | C02 | N01 | 179.0° | 179.9° |
H7 | C18 | H8 | 109.5° | 109.5° |
H9 | C19 | H10 | 109.5° | 109.5° |
H13 | N11 | H14 | 109.5° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N11 | C10 | N09 | C12 | 178.7° | 179.8° |
N11 | C10 | N09 | C08 | 179.5° | 179.7° |
N11 | C10 | C12 | C13 | 179.1° | 179.7° |
N11 | C10 | C12 | H6 | 0.8° | 0.3° |
C10 | N11 | H13 | H14 | 120.0° | 180.0° |
N09 | C10 | C12 | C13 | 2.2° | 0.0° |
C10 | N09 | C08 | N07 | 179.5° | 180.0° |
C10 | N09 | C08 | N22 | 1.1° | 0.1° |
N09 | C10 | C12 | H6 | 177.8° | 179.9° |
N09 | C10 | N11 | H13 | 0.0° | 0.1° |
N09 | C10 | N11 | H14 | 120.0° | 179.9° |
C12 | C10 | N09 | C08 | 1.8° | 0.0° |
C10 | C12 | C13 | H6 | 180.0° | 179.9° |
C10 | C12 | C13 | N22 | 1.9° | 0.0° |
C10 | C12 | C13 | N14 | 179.6° | 180.0° |
C12 | C10 | N11 | H13 | 178.6° | 179.7° |
C12 | C10 | N11 | H14 | 61.3° | 0.3° |
N09 | C08 | N07 | N22 | 179.4° | 180.0° |
N09 | C08 | N07 | C06 | 179.2° | 5.5° |
N09 | C08 | N22 | C13 | 0.8° | 0.1° |
N09 | C08 | N07 | H12 | 0.9° | 174.5° |
O20 | C19 | C18 | H9 | 120.1° | 119.9° |
O20 | C19 | C18 | H10 | 120.1° | 120.1° |
O20 | C19 | C18 | C17 | 58.9° | 180.0° |
O20 | C19 | C18 | H7 | 62.0° | 60.1° |
O20 | C19 | C18 | H8 | 179.7° | 60.0° |
O20 | C19 | H9 | H10 | 119.6° | 120.0° |
C12 | C13 | N22 | C08 | 1.2° | 0.0° |
C12 | C13 | N22 | N14 | 177.7° | 179.9° |
C12 | C13 | N14 | C21 | 6.6° | 180.0° |
C12 | C13 | N14 | C15 | 175.4° | 0.1° |
C08 | N07 | C06 | H12 | 180.0° | 180.0° |
C08 | N07 | C06 | C05 | 164.3° | 146.2° |
N07 | C08 | N22 | C13 | 179.9° | 180.0° |
C08 | N07 | C06 | C23 | 16.7° | 34.1° |
N22 | C08 | N07 | C06 | 1.5° | 174.4° |
C08 | N22 | C13 | N14 | 178.9° | 180.0° |
N22 | C08 | N07 | H12 | 178.5° | 5.6° |
N07 | C06 | C05 | C23 | 179.0° | 179.8° |
N07 | C06 | C05 | C04 | 179.6° | 180.0° |
N07 | C06 | C23 | C24 | 179.7° | 179.7° |
N07 | C06 | C05 | H5 | 0.4° | 0.3° |
N07 | C06 | C23 | H11 | 0.3° | 0.2° |
C06 | C05 | C04 | H5 | 180.0° | 179.7° |
C06 | C05 | C04 | C03 | 0.4° | 0.0° |
C05 | C06 | C23 | C24 | 0.7° | 0.5° |
C06 | C05 | C04 | H4 | 179.6° | 180.0° |
C05 | C06 | C23 | H11 | 179.3° | 180.0° |
C05 | C06 | N07 | H12 | 15.7° | 33.8° |
C04 | C05 | C06 | C23 | 0.6° | 0.3° |
C05 | C04 | C03 | H4 | 180.0° | 180.0° |
C05 | C04 | C03 | C24 | 0.4° | 0.0° |
C05 | C04 | C03 | C02 | 179.9° | 180.0° |
N22 | C13 | N14 | C21 | 171.1° | 0.1° |
N22 | C13 | N14 | C15 | 6.9° | 180.0° |
N22 | C13 | C12 | H6 | 178.1° | 179.9° |
C13 | N14 | C21 | C15 | 178.3° | 179.9° |
C13 | N14 | C21 | C17 | 178.7° | 179.7° |
C13 | N14 | C15 | N16 | 179.0° | 180.0° |
C13 | N14 | C15 | H1 | 1.1° | 0.4° |
C13 | N14 | C21 | H2 | 1.3° | 0.1° |
N14 | C13 | C12 | H6 | 0.4° | 0.0° |
C06 | C23 | C24 | H11 | 180.0° | 179.5° |
C06 | C23 | C24 | C03 | 0.7° | 0.5° |
C06 | C23 | C24 | H3 | 179.2° | 179.8° |
C23 | C06 | C05 | H5 | 179.5° | 179.9° |
C23 | C06 | N07 | H12 | 163.3° | 145.9° |
N14 | C21 | C17 | H2 | 180.0° | 179.8° |
N14 | C21 | C17 | C18 | 179.7° | 179.9° |
N14 | C21 | C17 | N16 | 0.0° | 0.4° |
C21 | N14 | C15 | N16 | 0.7° | 0.1° |
C21 | N14 | C15 | H1 | 179.4° | 179.7° |
C17 | C21 | N14 | C15 | 0.4° | 0.2° |
C21 | C17 | C18 | C19 | 1.6° | 124.6° |
C21 | C17 | C18 | N16 | 179.6° | 179.5° |
C21 | C17 | N16 | C15 | 0.4° | 0.4° |
C21 | C17 | C18 | H7 | 119.2° | 115.5° |
C21 | C17 | C18 | H8 | 122.4° | 4.5° |
C04 | C03 | C24 | C23 | 0.6° | 0.2° |
C04 | C03 | C24 | C02 | 179.7° | 179.9° |
C04 | C03 | C02 | N01 | 5.0° | 155.7° |
C04 | C03 | C24 | H3 | 179.4° | 179.9° |
C03 | C04 | C05 | H5 | 179.6° | 179.7° |
N14 | C15 | N16 | C17 | 0.6° | 0.3° |
N14 | C15 | N16 | H1 | 180.0° | 179.7° |
C15 | N14 | C21 | H2 | 179.6° | 180.0° |
C19 | C18 | C17 | H7 | 120.8° | 119.9° |
C19 | C18 | C17 | H8 | 120.8° | 120.0° |
C19 | C18 | C17 | N16 | 178.8° | 54.9° |
C19 | C18 | H7 | H8 | 117.4° | 120.1° |
C18 | C19 | H9 | H10 | 119.6° | 120.1° |
C18 | C19 | O20 | H15 | 180.0° | 180.0° |
C18 | C17 | N16 | C15 | 179.3° | 180.0° |
C18 | C17 | C21 | H2 | 0.3° | 0.3° |
C17 | C18 | H7 | H8 | 117.4° | 120.0° |
C17 | C18 | C19 | H9 | 179.0° | 60.1° |
C17 | C18 | C19 | H10 | 61.3° | 59.9° |
C17 | N16 | C15 | H1 | 179.4° | 180.0° |
N16 | C17 | C21 | H2 | 180.0° | 179.8° |
N16 | C17 | C18 | H7 | 60.4° | 65.0° |
N16 | C17 | C18 | H8 | 58.0° | 174.9° |
C23 | C24 | C03 | H3 | 180.0° | 179.7° |
C23 | C24 | C03 | C02 | 179.7° | 179.7° |
C24 | C03 | C02 | N01 | 174.7° | 24.4° |
C24 | C03 | C04 | H4 | 179.6° | 180.0° |
C03 | C24 | C23 | H11 | 179.3° | 180.0° |
C02 | C03 | C24 | H3 | 0.3° | 0.0° |
C02 | C03 | C04 | H4 | 0.1° | 0.1° |
H3 | C24 | C23 | H11 | 0.8° | 0.3° |
H4 | C04 | C05 | H5 | 0.4° | 0.3° |
H7 | C18 | C19 | H9 | 58.2° | 180.0° |
H7 | C18 | C19 | H10 | 177.9° | 60.0° |
H8 | C18 | C19 | H9 | 60.2° | 59.9° |
H8 | C18 | C19 | H10 | 59.6° | 180.0° |
H9 | C19 | O20 | H15 | 59.9° | 60.0° |
H10 | C19 | O20 | H15 | 59.9° | 59.9° |