N9C
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C29 | C28 | doub | 1.38Å | 1.54Å | Aromatic |
C29 | N10 | sing | 1.31Å | 1.49Å | Aromatic |
C28 | C23 | sing | 1.38Å | 1.50Å | Aromatic |
N10 | C17 | doub | 1.33Å | 1.50Å | Aromatic |
O06 | C25 | sing | 1.43Å | 1.40Å | |
C23 | C16 | doub | 1.40Å | 1.51Å | Aromatic |
C25 | C18 | sing | 1.53Å | 1.52Å | |
C17 | C16 | sing | 1.39Å | 1.51Å | Aromatic |
C17 | N08 | sing | 1.37Å | 1.45Å | |
C18 | N08 | sing | 1.47Å | 1.44Å | |
C16 | C14 | sing | 1.48Å | 1.55Å | |
N08 | C15 | sing | 1.33Å | 1.43Å | |
C22 | C14 | doub | 1.40Å | 1.54Å | Aromatic |
C22 | C26 | sing | 1.38Å | 1.53Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.50Å | Aromatic |
C15 | O04 | doub | 1.21Å | 1.18Å | |
C15 | C12 | sing | 1.50Å | 1.51Å | |
C26 | C24 | doub | 1.38Å | 1.54Å | Aromatic |
C13 | C12 | sing | 1.51Å | 1.55Å | |
C13 | C19 | doub | 1.38Å | 1.54Å | Aromatic |
C12 | N09 | sing | 1.46Å | 1.45Å | |
C24 | C19 | sing | 1.38Å | 1.53Å | Aromatic |
N09 | C21 | sing | 1.35Å | 1.45Å | |
O05 | C21 | doub | 1.21Å | 1.18Å | |
C21 | C20 | sing | 1.51Å | 1.52Å | |
F02 | C33 | sing | 1.40Å | 1.36Å | |
C20 | C27 | sing | 1.53Å | 1.52Å | |
C20 | N11 | sing | 1.47Å | 1.44Å | |
N11 | C30 | sing | 1.35Å | 1.44Å | |
F03 | C33 | sing | 1.40Å | 1.36Å | |
C33 | F01 | sing | 1.40Å | 1.36Å | |
C33 | C32 | sing | 1.53Å | 1.52Å | |
O07 | C30 | doub | 1.21Å | 1.18Å | |
C30 | C31 | sing | 1.51Å | 1.52Å | |
C32 | C31 | sing | 1.53Å | 1.52Å | |
C20 | H1 | sing | 1.09Å | 1.10Å | |
C22 | H2 | sing | 1.08Å | 1.08Å | |
C24 | H3 | sing | 1.08Å | 1.08Å | |
C26 | H4 | sing | 1.08Å | 1.08Å | |
C28 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C18 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H8 | sing | 1.09Å | 1.10Å | |
C19 | H9 | sing | 1.08Å | 1.08Å | |
C23 | H10 | sing | 1.08Å | 1.08Å | |
C25 | H11 | sing | 1.09Å | 1.10Å | |
C25 | H12 | sing | 1.09Å | 1.10Å | |
C27 | H13 | sing | 1.09Å | 1.10Å | |
C27 | H14 | sing | 1.09Å | 1.10Å | |
C27 | H15 | sing | 1.09Å | 1.10Å | |
C29 | H16 | sing | 1.08Å | 1.08Å | |
C31 | H17 | sing | 1.09Å | 1.10Å | |
C31 | H18 | sing | 1.09Å | 1.10Å | |
C32 | H19 | sing | 1.09Å | 1.10Å | |
C32 | H20 | sing | 1.09Å | 1.10Å | |
N09 | H21 | sing | 0.97Å | 1.00Å | |
N11 | H22 | sing | 0.97Å | 1.00Å | |
O06 | H23 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C28 | C29 | N10 | 119.6° | 120.9° |
C29 | C28 | C23 | 119.6° | 119.0° |
C29 | C28 | H5 | 120.2° | 120.5° |
C28 | C29 | H16 | 120.2° | 119.5° |
C29 | N10 | C17 | 120.4° | 122.6° |
N10 | C29 | H16 | 120.2° | 119.6° |
C28 | C23 | C16 | 120.1° | 119.0° |
C23 | C28 | H5 | 120.2° | 120.5° |
C28 | C23 | H10 | 120.0° | 120.6° |
N10 | C17 | C16 | 120.6° | 119.7° |
N10 | C17 | N08 | 118.0° | 116.3° |
O06 | C25 | C18 | 109.1° | 109.5° |
O06 | C25 | H11 | 109.6° | 109.5° |
O06 | C25 | H12 | 109.6° | 109.4° |
C25 | O06 | H23 | 109.5° | 114.0° |
C23 | C16 | C17 | 119.7° | 118.8° |
C23 | C16 | C14 | 117.5° | 116.9° |
C16 | C23 | H10 | 120.0° | 120.5° |
C25 | C18 | N08 | 108.4° | 109.5° |
C25 | C18 | H7 | 109.7° | 109.5° |
C25 | C18 | H8 | 109.7° | 109.5° |
C18 | C25 | H11 | 109.6° | 109.5° |
C18 | C25 | H12 | 109.6° | 109.5° |
C16 | C17 | N08 | 121.4° | 124.1° |
C17 | C16 | C14 | 122.7° | 124.3° |
C17 | N08 | C18 | 116.1° | 117.0° |
C17 | N08 | C15 | 127.4° | 126.3° |
C18 | N08 | C15 | 116.5° | 116.7° |
N08 | C18 | H7 | 109.7° | 109.4° |
N08 | C18 | H8 | 109.7° | 109.5° |
C16 | C14 | C22 | 118.5° | 118.0° |
C16 | C14 | C13 | 121.4° | 122.7° |
N08 | C15 | O04 | 121.0° | 119.0° |
N08 | C15 | C12 | 118.3° | 122.0° |
C14 | C22 | C26 | 119.9° | 120.2° |
C22 | C14 | C13 | 120.1° | 119.3° |
C14 | C22 | H2 | 120.1° | 119.9° |
C22 | C26 | C24 | 119.9° | 120.1° |
C26 | C22 | H2 | 120.1° | 119.8° |
C22 | C26 | H4 | 120.0° | 120.0° |
C14 | C13 | C12 | 119.2° | 121.0° |
C14 | C13 | C19 | 120.7° | 120.2° |
O04 | C15 | C12 | 120.6° | 119.0° |
C15 | C12 | C13 | 108.0° | 109.0° |
C15 | C12 | N09 | 107.5° | 109.6° |
C15 | C12 | H6 | 110.1° | 109.5° |
C26 | C24 | C19 | 119.6° | 120.0° |
C26 | C24 | H3 | 120.2° | 120.0° |
C24 | C26 | H4 | 120.1° | 120.0° |
C12 | C13 | C19 | 120.1° | 118.8° |
C13 | C12 | N09 | 110.7° | 109.5° |
C13 | C12 | H6 | 109.6° | 109.6° |
C13 | C19 | C24 | 119.8° | 120.2° |
C13 | C19 | H9 | 120.1° | 119.9° |
C12 | N09 | C21 | 120.6° | 120.0° |
N09 | C12 | H6 | 110.9° | 109.6° |
C12 | N09 | H21 | 119.7° | 120.0° |
C19 | C24 | H3 | 120.2° | 120.0° |
C24 | C19 | H9 | 120.1° | 119.9° |
N09 | C21 | O05 | 120.4° | 120.0° |
N09 | C21 | C20 | 119.1° | 120.0° |
C21 | N09 | H21 | 119.7° | 120.0° |
O05 | C21 | C20 | 120.5° | 120.0° |
C21 | C20 | C27 | 108.4° | 109.5° |
C21 | C20 | N11 | 109.8° | 109.5° |
C21 | C20 | H1 | 109.5° | 109.5° |
F02 | C33 | F03 | 109.5° | 109.5° |
F02 | C33 | F01 | 109.2° | 109.5° |
F02 | C33 | C32 | 110.0° | 109.4° |
C27 | C20 | N11 | 108.9° | 109.5° |
C27 | C20 | H1 | 109.5° | 109.5° |
C20 | C27 | H13 | 109.5° | 109.5° |
C20 | C27 | H14 | 109.5° | 109.4° |
C20 | C27 | H15 | 109.5° | 109.5° |
C20 | N11 | C30 | 118.8° | 120.0° |
N11 | C20 | H1 | 110.6° | 109.4° |
C20 | N11 | H22 | 120.6° | 120.0° |
N11 | C30 | O07 | 120.0° | 120.0° |
N11 | C30 | C31 | 120.3° | 120.0° |
C30 | N11 | H22 | 120.6° | 120.0° |
F03 | C33 | F01 | 109.8° | 109.5° |
F03 | C33 | C32 | 108.7° | 109.5° |
F01 | C33 | C32 | 109.7° | 109.5° |
C33 | C32 | C31 | 108.4° | 109.5° |
C33 | C32 | H19 | 109.7° | 109.5° |
C33 | C32 | H20 | 109.8° | 109.5° |
O07 | C30 | C31 | 119.7° | 120.0° |
C30 | C31 | C32 | 108.6° | 109.5° |
C30 | C31 | H17 | 109.7° | 109.5° |
C30 | C31 | H18 | 109.7° | 109.5° |
C32 | C31 | H17 | 109.7° | 109.5° |
C32 | C31 | H18 | 109.7° | 109.5° |
C31 | C32 | H19 | 109.7° | 109.4° |
C31 | C32 | H20 | 109.7° | 109.5° |
H7 | C18 | H8 | 109.5° | 109.5° |
H11 | C25 | H12 | 109.4° | 109.4° |
H13 | C27 | H14 | 109.5° | 109.5° |
H13 | C27 | H15 | 109.5° | 109.5° |
H14 | C27 | H15 | 109.5° | 109.5° |
H17 | C31 | H18 | 109.5° | 109.4° |
H19 | C32 | H20 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C28 | C29 | N10 | H16 | 180.0° | 180.0° |
C29 | C28 | C23 | H5 | 180.0° | 179.9° |
C28 | C29 | N10 | C17 | 0.2° | 0.0° |
C29 | C28 | C23 | C16 | 0.2° | 0.1° |
C29 | C28 | C23 | H10 | 179.8° | 179.9° |
N10 | C29 | C28 | C23 | 0.1° | 0.1° |
C29 | N10 | C17 | C16 | 0.5° | 0.3° |
C29 | N10 | C17 | N08 | 179.7° | 179.8° |
N10 | C29 | C28 | H5 | 179.9° | 179.8° |
C28 | C23 | C16 | H10 | 180.0° | 179.9° |
C28 | C23 | C16 | C17 | 0.4° | 0.3° |
C28 | C23 | C16 | C14 | 180.0° | 179.6° |
C23 | C28 | C29 | H16 | 179.9° | 179.9° |
N10 | C17 | C16 | C23 | 0.5° | 0.5° |
N10 | C17 | C16 | N08 | 179.2° | 179.9° |
N10 | C17 | N08 | C18 | 42.9° | 41.9° |
N10 | C17 | C16 | C14 | 179.8° | 179.5° |
N10 | C17 | N08 | C15 | 135.9° | 138.5° |
C17 | N10 | C29 | H16 | 179.7° | 179.9° |
O06 | C25 | C18 | H11 | 120.0° | 120.0° |
O06 | C25 | C18 | H12 | 119.9° | 120.0° |
O06 | C25 | C18 | N08 | 141.0° | 65.0° |
O06 | C25 | C18 | H7 | 21.2° | 175.1° |
O06 | C25 | C18 | H8 | 99.1° | 55.0° |
O06 | C25 | H11 | H12 | 120.2° | 120.0° |
C23 | C16 | C17 | C14 | 179.7° | 180.0° |
C23 | C16 | C17 | N08 | 179.7° | 179.7° |
C23 | C16 | C14 | C22 | 40.3° | 39.1° |
C23 | C16 | C14 | C13 | 138.3° | 140.4° |
C16 | C23 | C28 | H5 | 179.8° | 180.0° |
C25 | C18 | N08 | C17 | 79.9° | 90.0° |
C25 | C18 | N08 | H7 | 119.8° | 120.0° |
C25 | C18 | N08 | H8 | 119.8° | 120.0° |
C25 | C18 | N08 | C15 | 101.2° | 90.4° |
C25 | C18 | H7 | H8 | 120.5° | 120.0° |
C18 | C25 | H11 | H12 | 120.2° | 120.0° |
C18 | C25 | O06 | H23 | 180.0° | 180.0° |
C16 | C17 | N08 | C18 | 137.9° | 138.2° |
C16 | C17 | N08 | C15 | 43.4° | 41.4° |
C17 | C16 | C14 | C22 | 139.4° | 140.9° |
C17 | C16 | C14 | C13 | 42.0° | 39.6° |
C17 | C16 | C23 | H10 | 179.6° | 179.8° |
C17 | N08 | C18 | C15 | 178.9° | 179.7° |
N08 | C17 | C16 | C14 | 0.6° | 0.4° |
C17 | N08 | C15 | O04 | 180.0° | 178.2° |
C17 | N08 | C15 | C12 | 1.4° | 1.8° |
C17 | N08 | C18 | H7 | 39.9° | 30.0° |
C17 | N08 | C18 | H8 | 160.3° | 150.0° |
C18 | N08 | C15 | O04 | 1.2° | 2.2° |
C18 | N08 | C15 | C12 | 179.8° | 177.9° |
N08 | C18 | H7 | H8 | 120.5° | 120.0° |
N08 | C18 | C25 | H11 | 99.0° | 175.0° |
N08 | C18 | C25 | H12 | 21.1° | 55.0° |
C16 | C14 | C22 | C13 | 178.6° | 179.5° |
C16 | C14 | C22 | C26 | 179.6° | 179.2° |
C16 | C14 | C13 | C12 | 1.7° | 1.0° |
C16 | C14 | C13 | C19 | 179.9° | 179.3° |
C16 | C14 | C22 | H2 | 0.5° | 0.9° |
C14 | C16 | C23 | H10 | 0.0° | 0.3° |
N08 | C15 | O04 | C12 | 178.6° | 180.0° |
N08 | C15 | C12 | C13 | 71.2° | 64.0° |
N08 | C15 | C12 | N09 | 169.4° | 55.9° |
N08 | C15 | C12 | H6 | 48.4° | 176.2° |
C15 | N08 | C18 | H7 | 139.0° | 149.6° |
C15 | N08 | C18 | H8 | 18.6° | 29.6° |
C14 | C22 | C26 | H2 | 180.0° | 179.9° |
C14 | C22 | C26 | C24 | 0.4° | 0.2° |
C22 | C14 | C13 | C12 | 179.7° | 179.5° |
C22 | C14 | C13 | C19 | 1.3° | 0.2° |
C14 | C22 | C26 | H4 | 179.6° | 180.0° |
C26 | C22 | C14 | C13 | 0.9° | 0.3° |
C22 | C26 | C24 | H4 | 180.0° | 179.8° |
C22 | C26 | C24 | C19 | 0.1° | 0.0° |
C22 | C26 | C24 | H3 | 179.9° | 179.9° |
C14 | C13 | C12 | C15 | 69.1° | 61.9° |
C14 | C13 | C12 | C19 | 178.5° | 179.7° |
C14 | C13 | C12 | N09 | 173.5° | 57.9° |
C14 | C13 | C19 | C24 | 1.1° | 0.0° |
C13 | C14 | C22 | H2 | 179.1° | 179.6° |
C14 | C13 | C12 | H6 | 50.8° | 178.2° |
C14 | C13 | C19 | H9 | 178.9° | 180.0° |
O04 | C15 | C12 | C13 | 107.4° | 116.1° |
O04 | C15 | C12 | N09 | 12.0° | 124.1° |
O04 | C15 | C12 | H6 | 132.9° | 3.8° |
C15 | C12 | C13 | N09 | 117.4° | 119.9° |
C15 | C12 | C13 | H6 | 119.9° | 119.8° |
C15 | C12 | C13 | C19 | 109.3° | 117.7° |
C15 | C12 | N09 | H6 | 120.4° | 120.2° |
C15 | C12 | N09 | C21 | 155.8° | 85.4° |
C15 | C12 | N09 | H21 | 24.2° | 94.5° |
C26 | C24 | C19 | C13 | 0.5° | 0.1° |
C26 | C24 | C19 | H3 | 180.0° | 179.9° |
C24 | C26 | C22 | H2 | 179.7° | 179.7° |
C26 | C24 | C19 | H9 | 179.5° | 179.9° |
C13 | C12 | N09 | H6 | 121.9° | 120.2° |
C12 | C13 | C19 | C24 | 179.5° | 179.7° |
C13 | C12 | N09 | C21 | 86.5° | 155.1° |
C12 | C13 | C19 | H9 | 0.5° | 0.3° |
C13 | C12 | N09 | H21 | 93.5° | 25.0° |
C19 | C13 | C12 | N09 | 8.1° | 122.4° |
C13 | C19 | C24 | H9 | 180.0° | 180.0° |
C13 | C19 | C24 | H3 | 179.5° | 180.0° |
C19 | C13 | C12 | H6 | 130.7° | 2.1° |
C12 | N09 | C21 | H21 | 180.0° | 179.9° |
C12 | N09 | C21 | O05 | 0.5° | 0.1° |
C12 | N09 | C21 | C20 | 179.6° | 180.0° |
C19 | C24 | C26 | H4 | 179.9° | 179.8° |
N09 | C21 | O05 | C20 | 180.0° | 179.9° |
N09 | C21 | C20 | C27 | 100.1° | 60.0° |
N09 | C21 | C20 | N11 | 141.0° | 179.9° |
N09 | C21 | C20 | H1 | 19.4° | 60.0° |
C21 | N09 | C12 | H6 | 35.4° | 34.8° |
O05 | C21 | C20 | C27 | 80.0° | 120.0° |
O05 | C21 | C20 | N11 | 38.9° | 0.0° |
O05 | C21 | C20 | H1 | 160.6° | 120.0° |
O05 | C21 | N09 | H21 | 179.5° | 180.0° |
C21 | C20 | C27 | N11 | 119.5° | 120.0° |
C21 | C20 | C27 | H1 | 119.5° | 120.0° |
C21 | C20 | N11 | H1 | 121.0° | 120.0° |
C21 | C20 | N11 | C30 | 78.0° | 155.0° |
C21 | C20 | C27 | H13 | 180.0° | 60.0° |
C21 | C20 | C27 | H14 | 60.0° | 60.0° |
C21 | C20 | C27 | H15 | 60.0° | 180.0° |
C20 | C21 | N09 | H21 | 0.4° | 0.1° |
C21 | C20 | N11 | H22 | 102.0° | 25.0° |
F02 | C33 | F03 | F01 | 119.9° | 120.0° |
F02 | C33 | F03 | C32 | 120.2° | 120.0° |
F02 | C33 | F01 | C32 | 120.6° | 120.0° |
F02 | C33 | C32 | C31 | 76.9° | 180.0° |
F02 | C33 | C32 | H19 | 42.9° | 60.0° |
F02 | C33 | C32 | H20 | 163.2° | 60.0° |
C27 | C20 | N11 | H1 | 120.4° | 120.0° |
C27 | C20 | N11 | C30 | 163.4° | 85.0° |
C20 | C27 | H13 | H14 | 120.0° | 119.9° |
C20 | C27 | H13 | H15 | 120.0° | 120.0° |
C20 | C27 | H14 | H15 | 120.0° | 120.0° |
C27 | C20 | N11 | H22 | 16.6° | 95.0° |
C20 | N11 | C30 | H22 | 180.0° | 179.9° |
C20 | N11 | C30 | O07 | 0.5° | 0.1° |
C20 | N11 | C30 | C31 | 180.0° | 180.0° |
N11 | C20 | C27 | H13 | 60.5° | 60.0° |
N11 | C20 | C27 | H14 | 59.5° | 180.0° |
N11 | C20 | C27 | H15 | 179.5° | 60.0° |
N11 | C30 | O07 | C31 | 179.4° | 180.0° |
N11 | C30 | C31 | C32 | 162.4° | 180.0° |
C30 | N11 | C20 | H1 | 43.0° | 35.0° |
N11 | C30 | C31 | H17 | 42.6° | 59.9° |
N11 | C30 | C31 | H18 | 77.7° | 60.0° |
F03 | C33 | F01 | C32 | 119.3° | 120.0° |
F03 | C33 | C32 | C31 | 42.9° | 60.0° |
F03 | C33 | C32 | H19 | 162.8° | 180.0° |
F03 | C33 | C32 | H20 | 76.9° | 60.0° |
F01 | C33 | C32 | C31 | 162.9° | 60.0° |
F01 | C33 | C32 | H19 | 77.2° | 60.0° |
F01 | C33 | C32 | H20 | 43.1° | 180.0° |
C33 | C32 | C31 | C30 | 87.6° | 180.0° |
C33 | C32 | C31 | H19 | 119.8° | 120.0° |
C33 | C32 | C31 | H20 | 119.9° | 120.0° |
C33 | C32 | C31 | H17 | 32.3° | 60.0° |
C33 | C32 | C31 | H18 | 152.6° | 60.0° |
C33 | C32 | H19 | H20 | 120.5° | 120.0° |
O07 | C30 | C31 | C32 | 17.0° | 0.0° |
O07 | C30 | C31 | H17 | 136.9° | 120.0° |
O07 | C30 | C31 | H18 | 102.9° | 120.1° |
O07 | C30 | N11 | H22 | 179.5° | 180.0° |
C30 | C31 | C32 | H17 | 119.9° | 120.0° |
C30 | C31 | C32 | H18 | 119.8° | 120.0° |
C30 | C31 | H17 | H18 | 120.4° | 120.0° |
C30 | C31 | C32 | H19 | 32.2° | 60.0° |
C30 | C31 | C32 | H20 | 152.6° | 60.0° |
C31 | C30 | N11 | H22 | 0.0° | 0.0° |
C32 | C31 | H17 | H18 | 120.4° | 120.0° |
C31 | C32 | H19 | H20 | 120.5° | 120.0° |
H1 | C20 | C27 | H13 | 60.5° | 180.0° |
H1 | C20 | C27 | H14 | 179.5° | 60.0° |
H1 | C20 | C27 | H15 | 59.5° | 60.0° |
H1 | C20 | N11 | H22 | 137.0° | 145.0° |
H2 | C22 | C26 | H4 | 0.3° | 0.1° |
H3 | C24 | C26 | H4 | 0.2° | 0.1° |
H3 | C24 | C19 | H9 | 0.5° | 0.0° |
H5 | C28 | C23 | H10 | 0.2° | 0.1° |
H5 | C28 | C29 | H16 | 0.1° | 0.1° |
H6 | C12 | N09 | H21 | 144.6° | 145.3° |
H7 | C18 | C25 | H11 | 141.2° | 55.0° |
H7 | C18 | C25 | H12 | 98.7° | 65.0° |
H8 | C18 | C25 | H11 | 20.8° | 65.0° |
H8 | C18 | C25 | H12 | 140.9° | 175.0° |
H11 | C25 | O06 | H23 | 60.0° | 60.0° |
H12 | C25 | O06 | H23 | 60.1° | 60.0° |
H13 | C27 | H14 | H15 | 120.0° | 120.1° |
H17 | C31 | C32 | H19 | 152.1° | 180.0° |
H17 | C31 | C32 | H20 | 87.6° | 60.0° |
H18 | C31 | C32 | H19 | 87.6° | 60.1° |
H18 | C31 | C32 | H20 | 32.7° | 180.0° |