8JA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C02 | doub | 1.22Å | 1.21Å | |
C02 | N03 | sing | 1.35Å | 1.33Å | |
C02 | C08 | sing | 1.42Å | 1.39Å | |
N09 | C10 | sing | 1.35Å | 1.34Å | |
N09 | C08 | sing | 1.41Å | 1.34Å | |
C12 | C10 | sing | 1.51Å | 1.51Å | |
C12 | C13 | sing | 1.53Å | 1.51Å | |
C10 | O11 | doub | 1.21Å | 1.35Å | |
C13 | C14 | sing | 1.53Å | 1.51Å | |
N03 | C04 | sing | 1.35Å | 1.33Å | |
C08 | C07 | doub | 1.35Å | 1.40Å | |
C04 | O05 | doub | 1.22Å | 1.21Å | |
C04 | N06 | sing | 1.34Å | 1.34Å | |
C14 | C15 | sing | 1.53Å | 1.51Å | |
C07 | N06 | sing | 1.37Å | 1.35Å | |
C15 | C16 | sing | 1.53Å | 1.51Å | |
C16 | C17 | sing | 1.53Å | 1.51Å | |
C17 | C18 | sing | 1.51Å | 1.51Å | |
O19 | C18 | doub | 1.21Å | 1.36Å | |
C18 | N20 | sing | 1.35Å | 1.34Å | |
N20 | O21 | sing | 1.42Å | 1.37Å | |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C07 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C16 | H13 | sing | 1.09Å | 1.10Å | |
N03 | H14 | sing | 0.97Å | 1.00Å | |
N09 | H16 | sing | 0.97Å | 1.00Å | |
N20 | H17 | sing | 0.97Å | 1.00Å | |
O21 | H18 | sing | 0.97Å | 0.95Å | |
N06 | H15 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | N03 | 120.1° | 120.3° |
O01 | C02 | C08 | 120.1° | 120.4° |
N03 | C02 | C08 | 119.8° | 119.4° |
C02 | N03 | C04 | 122.4° | 120.4° |
C02 | N03 | H14 | 118.8° | 119.8° |
C02 | C08 | N09 | 121.2° | 120.5° |
C02 | C08 | C07 | 117.7° | 119.0° |
C10 | N09 | C08 | 120.0° | 120.0° |
N09 | C10 | C12 | 121.0° | 120.0° |
N09 | C10 | O11 | 118.0° | 120.0° |
C10 | N09 | H16 | 120.0° | 120.0° |
N09 | C08 | C07 | 121.1° | 120.5° |
C08 | N09 | H16 | 120.0° | 119.9° |
C10 | C12 | C13 | 112.3° | 109.5° |
C12 | C10 | O11 | 121.0° | 120.0° |
C10 | C12 | H8 | 108.8° | 109.4° |
C10 | C12 | H9 | 108.8° | 109.5° |
C12 | C13 | C14 | 112.2° | 109.5° |
C12 | C13 | H1 | 108.8° | 109.5° |
C12 | C13 | H2 | 108.8° | 109.5° |
C13 | C12 | H8 | 108.7° | 109.5° |
C13 | C12 | H9 | 108.8° | 109.5° |
C13 | C14 | C15 | 112.2° | 109.5° |
C14 | C13 | H1 | 108.8° | 109.4° |
C14 | C13 | H2 | 108.7° | 109.5° |
C13 | C14 | H10 | 108.8° | 109.5° |
C13 | C14 | H11 | 108.8° | 109.5° |
N03 | C04 | O05 | 120.1° | 119.5° |
N03 | C04 | N06 | 119.8° | 121.0° |
C04 | N03 | H14 | 118.8° | 119.8° |
C08 | C07 | N06 | 119.2° | 119.6° |
C08 | C07 | H7 | 120.4° | 120.2° |
O05 | C04 | N06 | 120.0° | 119.5° |
C04 | N06 | C07 | 121.1° | 120.7° |
C04 | N06 | H15 | 119.4° | 119.6° |
C14 | C15 | C16 | 112.3° | 109.5° |
C14 | C15 | H3 | 108.8° | 109.5° |
C14 | C15 | H4 | 108.8° | 109.5° |
C15 | C14 | H10 | 108.7° | 109.5° |
C15 | C14 | H11 | 108.8° | 109.5° |
N06 | C07 | H7 | 120.4° | 120.2° |
C07 | N06 | H15 | 119.5° | 119.7° |
C15 | C16 | C17 | 112.3° | 109.5° |
C16 | C15 | H3 | 108.8° | 109.5° |
C16 | C15 | H4 | 108.8° | 109.5° |
C15 | C16 | H12 | 108.7° | 109.5° |
C15 | C16 | H13 | 108.8° | 109.5° |
C16 | C17 | C18 | 112.2° | 109.5° |
C16 | C17 | H5 | 108.8° | 109.5° |
C16 | C17 | H6 | 108.8° | 109.5° |
C17 | C16 | H12 | 108.8° | 109.4° |
C17 | C16 | H13 | 108.7° | 109.5° |
C17 | C18 | O19 | 121.3° | 120.0° |
C17 | C18 | N20 | 121.3° | 120.0° |
C18 | C17 | H5 | 108.8° | 109.5° |
C18 | C17 | H6 | 108.8° | 109.5° |
O19 | C18 | N20 | 117.4° | 120.0° |
C18 | N20 | O21 | 120.1° | 120.0° |
C18 | N20 | H17 | 119.9° | 120.0° |
O21 | N20 | H17 | 120.0° | 120.0° |
N20 | O21 | H18 | 109.5° | 114.0° |
H1 | C13 | H2 | 109.5° | 109.4° |
H3 | C15 | H4 | 109.5° | 109.4° |
H5 | C17 | H6 | 109.5° | 109.4° |
H8 | C12 | H9 | 109.5° | 109.5° |
H10 | C14 | H11 | 109.5° | 109.5° |
H12 | C16 | H13 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | N03 | C08 | 179.9° | 179.7° |
O01 | C02 | C08 | N09 | 0.0° | 0.4° |
O01 | C02 | N03 | C04 | 180.0° | 179.7° |
O01 | C02 | C08 | C07 | 180.0° | 179.7° |
O01 | C02 | N03 | H14 | 0.0° | 0.3° |
N03 | C02 | C08 | N09 | 180.0° | 180.0° |
C02 | N03 | C04 | H14 | 180.0° | 180.0° |
N03 | C02 | C08 | C07 | 0.1° | 0.1° |
C02 | N03 | C04 | O05 | 180.0° | 180.0° |
C02 | N03 | C04 | N06 | 0.0° | 0.1° |
C02 | C08 | N09 | C10 | 129.2° | 58.3° |
C02 | C08 | N09 | C07 | 180.0° | 179.9° |
C08 | C02 | N03 | C04 | 0.1° | 0.1° |
C02 | C08 | C07 | N06 | 0.0° | 0.0° |
C02 | C08 | C07 | H7 | 180.0° | 180.0° |
C08 | C02 | N03 | H14 | 179.9° | 180.0° |
C02 | C08 | N09 | H16 | 50.8° | 121.7° |
C10 | N09 | C08 | H16 | 180.0° | 180.0° |
N09 | C10 | C12 | O11 | 180.0° | 179.8° |
N09 | C10 | C12 | C13 | 175.9° | 179.7° |
C10 | N09 | C08 | C07 | 50.8° | 121.6° |
N09 | C10 | C12 | H8 | 63.7° | 59.7° |
N09 | C10 | C12 | H9 | 55.4° | 60.2° |
C08 | N09 | C10 | C12 | 153.9° | 174.8° |
C08 | N09 | C10 | O11 | 26.1° | 5.0° |
N09 | C08 | C07 | N06 | 180.0° | 180.0° |
N09 | C08 | C07 | H7 | 0.0° | 0.1° |
C10 | C12 | C13 | H8 | 120.4° | 119.9° |
C10 | C12 | C13 | H9 | 120.4° | 120.1° |
C10 | C12 | C13 | C14 | 72.5° | 180.0° |
C10 | C12 | C13 | H1 | 167.1° | 60.1° |
C10 | C12 | C13 | H2 | 47.9° | 59.9° |
C10 | C12 | H8 | H9 | 118.7° | 120.0° |
C12 | C10 | N09 | H16 | 26.1° | 5.2° |
C13 | C12 | C10 | O11 | 4.1° | 0.1° |
C12 | C13 | C14 | H1 | 120.4° | 120.0° |
C12 | C13 | C14 | H2 | 120.4° | 120.1° |
C12 | C13 | C14 | C15 | 61.0° | 180.0° |
C12 | C13 | H1 | H2 | 118.8° | 120.0° |
C13 | C12 | H8 | H9 | 118.7° | 120.0° |
C12 | C13 | C14 | H10 | 178.6° | 60.0° |
C12 | C13 | C14 | H11 | 59.4° | 60.0° |
O11 | C10 | C12 | H8 | 116.3° | 120.1° |
O11 | C10 | C12 | H9 | 124.6° | 120.0° |
O11 | C10 | N09 | H16 | 153.9° | 175.0° |
C13 | C14 | C15 | H10 | 120.4° | 120.0° |
C13 | C14 | C15 | H11 | 120.4° | 120.0° |
C13 | C14 | C15 | C16 | 88.9° | 180.0° |
C14 | C13 | H1 | H2 | 118.7° | 120.0° |
C13 | C14 | C15 | H3 | 150.7° | 60.0° |
C13 | C14 | C15 | H4 | 31.5° | 60.0° |
C14 | C13 | C12 | H8 | 47.9° | 60.0° |
C14 | C13 | C12 | H9 | 167.1° | 60.0° |
C13 | C14 | H10 | H11 | 118.7° | 120.0° |
N03 | C04 | O05 | N06 | 180.0° | 180.0° |
N03 | C04 | N06 | C07 | 0.0° | 0.1° |
N03 | C04 | N06 | H15 | 180.0° | 180.0° |
C08 | C07 | N06 | C04 | 0.0° | 0.0° |
C08 | C07 | N06 | H7 | 180.0° | 180.0° |
C07 | C08 | N09 | H16 | 129.2° | 58.4° |
C08 | C07 | N06 | H15 | 180.0° | 180.0° |
O05 | C04 | N06 | C07 | 180.0° | 180.0° |
O05 | C04 | N03 | H14 | 0.0° | 0.0° |
O05 | C04 | N06 | H15 | 0.1° | 0.0° |
C04 | N06 | C07 | H15 | 180.0° | 180.0° |
C04 | N06 | C07 | H7 | 180.0° | 180.0° |
N06 | C04 | N03 | H14 | 180.0° | 180.0° |
C14 | C15 | C16 | H3 | 120.4° | 120.0° |
C14 | C15 | C16 | H4 | 120.4° | 120.0° |
C14 | C15 | C16 | C17 | 127.0° | 180.0° |
C15 | C14 | C13 | H1 | 59.4° | 60.0° |
C15 | C14 | C13 | H2 | 178.6° | 60.0° |
C14 | C15 | H3 | H4 | 118.7° | 120.0° |
C15 | C14 | H10 | H11 | 118.7° | 120.0° |
C14 | C15 | C16 | H12 | 112.5° | 60.1° |
C14 | C15 | C16 | H13 | 6.6° | 60.0° |
C15 | C16 | C17 | H12 | 120.4° | 120.0° |
C15 | C16 | C17 | H13 | 120.4° | 120.0° |
C15 | C16 | C17 | C18 | 47.3° | 180.0° |
C16 | C15 | H3 | H4 | 118.7° | 120.0° |
C15 | C16 | C17 | H5 | 167.7° | 60.0° |
C15 | C16 | C17 | H6 | 73.2° | 59.9° |
C16 | C15 | C14 | H10 | 31.5° | 60.0° |
C16 | C15 | C14 | H11 | 150.7° | 60.0° |
C15 | C16 | H12 | H13 | 118.7° | 120.1° |
C16 | C17 | C18 | H5 | 120.4° | 120.0° |
C16 | C17 | C18 | H6 | 120.4° | 120.0° |
C16 | C17 | C18 | O19 | 93.8° | 0.0° |
C16 | C17 | C18 | N20 | 86.3° | 180.0° |
C17 | C16 | C15 | H3 | 6.6° | 60.0° |
C17 | C16 | C15 | H4 | 112.6° | 60.0° |
C16 | C17 | H5 | H6 | 118.7° | 120.0° |
C17 | C16 | H12 | H13 | 118.7° | 120.0° |
C17 | C18 | O19 | N20 | 179.9° | 179.9° |
C17 | C18 | N20 | O21 | 76.0° | 180.0° |
C18 | C17 | H5 | H6 | 118.7° | 120.0° |
C18 | C17 | C16 | H12 | 73.1° | 60.0° |
C18 | C17 | C16 | H13 | 167.7° | 60.0° |
C17 | C18 | N20 | H17 | 104.0° | 0.0° |
O19 | C18 | N20 | O21 | 103.9° | 0.0° |
O19 | C18 | C17 | H5 | 26.6° | 120.0° |
O19 | C18 | C17 | H6 | 145.8° | 120.1° |
O19 | C18 | N20 | H17 | 76.1° | 180.0° |
C18 | N20 | O21 | H17 | 180.0° | 180.0° |
N20 | C18 | C17 | H5 | 153.3° | 60.0° |
N20 | C18 | C17 | H6 | 34.2° | 60.0° |
C18 | N20 | O21 | H18 | 180.0° | 180.0° |
H1 | C13 | C12 | H8 | 72.5° | NaN° |
H1 | C13 | C12 | H9 | 46.7° | 60.0° |
H1 | C13 | C14 | H10 | 61.0° | 180.0° |
H1 | C13 | C14 | H11 | 179.8° | 60.0° |
H2 | C13 | C12 | H8 | 168.3° | 60.0° |
H2 | C13 | C12 | H9 | 72.5° | 180.0° |
H2 | C13 | C14 | H10 | 58.2° | 60.0° |
H2 | C13 | C14 | H11 | 61.0° | 180.0° |
H3 | C15 | C14 | H10 | 88.9° | 180.0° |
H3 | C15 | C14 | H11 | 30.3° | 60.0° |
H3 | C15 | C16 | H12 | 127.1° | 179.9° |
H3 | C15 | C16 | H13 | 113.8° | 60.0° |
H4 | C15 | C14 | H10 | 151.9° | 60.0° |
H4 | C15 | C14 | H11 | 88.9° | 180.0° |
H4 | C15 | C16 | H12 | 7.9° | 59.9° |
H4 | C15 | C16 | H13 | 127.0° | 180.0° |
H5 | C17 | C16 | H12 | 47.3° | 180.0° |
H5 | C17 | C16 | H13 | 71.9° | 60.0° |
H6 | C17 | C16 | H12 | 166.4° | 60.0° |
H6 | C17 | C16 | H13 | 47.2° | 180.0° |
H7 | C07 | N06 | H15 | 0.0° | 0.0° |
H17 | N20 | O21 | H18 | 0.1° | 0.0° |