OFQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C | sing | 1.43Å | 1.42Å | |
C | C1 | sing | 1.53Å | 1.53Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | C1 | sing | 1.53Å | 1.55Å | |
C2 | C7 | sing | 1.53Å | 1.53Å | |
N | C1 | sing | 1.47Å | 1.48Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C1 | C9 | sing | 1.53Å | 1.55Å | |
C7 | C6 | sing | 1.53Å | 1.53Å | |
C4 | C10 | sing | 1.53Å | 1.53Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C9 | C10 | sing | 1.53Å | 1.53Å | |
C9 | C8 | sing | 1.53Å | 1.53Å | |
C6 | C5 | sing | 1.53Å | 1.53Å | |
C6 | C8 | sing | 1.53Å | 1.53Å | |
C2 | H1 | sing | 1.09Å | 1.10Å | |
C3 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H6 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C6 | H12 | sing | 1.09Å | 1.10Å | |
C7 | H13 | sing | 1.09Å | 1.10Å | |
C7 | H14 | sing | 1.09Å | 1.10Å | |
N | H15 | sing | 1.01Å | 1.00Å | |
N | H17 | sing | 1.01Å | 1.00Å | |
C | H18 | sing | 1.09Å | 1.10Å | |
C | H19 | sing | 1.09Å | 1.10Å | |
O | H20 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C | C1 | 111.8° | 109.5° |
O | C | H18 | 108.9° | 109.4° |
O | C | H19 | 108.9° | 109.5° |
C | O | H20 | 109.5° | 114.0° |
C | C1 | C2 | 110.5° | 109.5° |
C | C1 | N | 111.4° | 109.4° |
C | C1 | C9 | 109.1° | 109.5° |
C1 | C | H18 | 108.9° | 109.5° |
C1 | C | H19 | 108.9° | 109.5° |
C3 | C2 | C1 | 110.0° | 109.5° |
C3 | C2 | C7 | 108.5° | 109.5° |
C2 | C3 | C4 | 109.9° | 109.5° |
C3 | C2 | H1 | 109.5° | 109.5° |
C2 | C3 | H2 | 109.4° | 109.5° |
C2 | C3 | H3 | 109.4° | 109.5° |
C1 | C2 | C7 | 110.1° | 109.5° |
C2 | C1 | N | 109.1° | 109.5° |
C2 | C1 | C9 | 107.8° | 109.5° |
C1 | C2 | H1 | 109.3° | 109.5° |
C2 | C7 | C6 | 109.8° | 109.5° |
C7 | C2 | H1 | 109.5° | 109.5° |
C2 | C7 | H13 | 109.4° | 109.5° |
C2 | C7 | H14 | 109.4° | 109.5° |
N | C1 | C9 | 108.8° | 109.4° |
C1 | N | H15 | 109.5° | 111.0° |
C1 | N | H17 | 109.5° | 111.0° |
C3 | C4 | C10 | 109.4° | 109.5° |
C3 | C4 | C5 | 109.5° | 109.5° |
C4 | C3 | H2 | 109.3° | 109.5° |
C4 | C3 | H3 | 109.4° | 109.4° |
C3 | C4 | H4 | 109.5° | 109.4° |
C1 | C9 | C10 | 109.9° | 109.4° |
C1 | C9 | C8 | 110.0° | 109.5° |
C1 | C9 | H9 | 109.3° | 109.5° |
C7 | C6 | C5 | 109.5° | 109.5° |
C7 | C6 | C8 | 109.5° | 109.5° |
C7 | C6 | H12 | 109.5° | 109.5° |
C6 | C7 | H13 | 109.4° | 109.5° |
C6 | C7 | H14 | 109.4° | 109.5° |
C10 | C4 | C5 | 109.5° | 109.5° |
C4 | C10 | C9 | 109.9° | 109.5° |
C10 | C4 | H4 | 109.5° | 109.5° |
C4 | C10 | H10 | 109.4° | 109.5° |
C4 | C10 | H11 | 109.4° | 109.5° |
C4 | C5 | C6 | 109.3° | 109.5° |
C5 | C4 | H4 | 109.5° | 109.5° |
C4 | C5 | H5 | 109.5° | 109.5° |
C4 | C5 | H6 | 109.5° | 109.5° |
C10 | C9 | C8 | 108.6° | 109.5° |
C10 | C9 | H9 | 109.5° | 109.5° |
C9 | C10 | H10 | 109.4° | 109.4° |
C9 | C10 | H11 | 109.4° | 109.4° |
C9 | C8 | C6 | 109.9° | 109.4° |
C9 | C8 | H7 | 109.3° | 109.4° |
C9 | C8 | H8 | 109.3° | 109.5° |
C8 | C9 | H9 | 109.5° | 109.5° |
C5 | C6 | C8 | 109.4° | 109.5° |
C6 | C5 | H5 | 109.5° | 109.4° |
C6 | C5 | H6 | 109.5° | 109.4° |
C5 | C6 | H12 | 109.4° | 109.5° |
C6 | C8 | H7 | 109.4° | 109.5° |
C6 | C8 | H8 | 109.3° | 109.5° |
C8 | C6 | H12 | 109.5° | 109.4° |
H2 | C3 | H3 | 109.5° | 109.5° |
H5 | C5 | H6 | 109.4° | 109.5° |
H7 | C8 | H8 | 109.5° | 109.5° |
H10 | C10 | H11 | 109.5° | 109.5° |
H13 | C7 | H14 | 109.5° | 109.4° |
H15 | N | H17 | 109.5° | 110.9° |
H18 | C | H19 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C | C1 | H18 | 120.4° | 120.0° |
O | C | C1 | H19 | 120.4° | 120.1° |
O | C | C1 | C2 | 78.7° | 65.0° |
O | C | C1 | N | 42.8° | 55.0° |
O | C | C1 | C9 | 163.0° | 174.9° |
O | C | H18 | H19 | 118.9° | 120.0° |
C | C1 | C2 | C3 | 59.4° | 60.0° |
C | C1 | C2 | N | 122.8° | 120.0° |
C | C1 | C2 | C9 | 119.2° | 120.0° |
C | C1 | C2 | C7 | 178.9° | 180.0° |
C | C1 | N | C9 | 120.4° | 120.0° |
C | C1 | C9 | C10 | 60.2° | 60.0° |
C | C1 | C9 | C8 | 179.7° | 180.0° |
C | C1 | C2 | H1 | 60.8° | 60.0° |
C | C1 | C9 | H9 | 60.1° | 60.0° |
C | C1 | N | H15 | 180.0° | 60.1° |
C | C1 | N | H17 | 60.0° | 176.1° |
C1 | C | H18 | H19 | 118.9° | 120.0° |
C1 | C | O | H20 | 180.0° | 180.0° |
C3 | C2 | C1 | C7 | 119.5° | 120.0° |
C3 | C2 | C1 | H1 | 120.2° | 120.0° |
C3 | C2 | C7 | H1 | 119.4° | 120.0° |
C3 | C2 | C1 | N | 177.8° | 180.0° |
C2 | C3 | C4 | H2 | 120.0° | 120.1° |
C2 | C3 | C4 | H3 | 120.1° | 120.0° |
C3 | C2 | C1 | C9 | 59.8° | 60.0° |
C3 | C2 | C7 | C6 | 60.0° | 60.0° |
C2 | C3 | C4 | C10 | 59.6° | 60.0° |
C2 | C3 | C4 | C5 | 60.4° | 60.0° |
C2 | C3 | H2 | H3 | 119.8° | 120.1° |
C2 | C3 | C4 | H4 | 179.6° | 180.0° |
C3 | C2 | C7 | H13 | 180.0° | 180.0° |
C3 | C2 | C7 | H14 | 60.1° | 60.0° |
C1 | C2 | C7 | H1 | 120.2° | 120.0° |
C2 | C1 | N | C9 | 117.4° | 120.0° |
C1 | C2 | C3 | C4 | 60.5° | 60.0° |
C1 | C2 | C7 | C6 | 60.4° | 60.0° |
C2 | C1 | C9 | C10 | 59.9° | 60.0° |
C2 | C1 | C9 | C8 | 59.6° | 60.0° |
C1 | C2 | C3 | H2 | 179.5° | 180.0° |
C1 | C2 | C3 | H3 | 59.6° | 59.9° |
C2 | C1 | C9 | H9 | 179.9° | 180.0° |
C1 | C2 | C7 | H13 | 59.6° | 60.0° |
C1 | C2 | C7 | H14 | 179.5° | 180.0° |
C2 | C1 | N | H15 | 57.7° | 59.9° |
C2 | C1 | N | H17 | 177.7° | 63.9° |
C2 | C1 | C | H18 | 41.7° | 175.0° |
C2 | C1 | C | H19 | 161.0° | 55.0° |
C7 | C2 | C1 | N | 58.3° | 60.0° |
C7 | C2 | C3 | C4 | 60.0° | 60.0° |
C7 | C2 | C1 | C9 | 59.7° | 60.0° |
C2 | C7 | C6 | H13 | 120.0° | 120.0° |
C2 | C7 | C6 | H14 | 120.1° | 120.0° |
C2 | C7 | C6 | C5 | 60.4° | 60.0° |
C2 | C7 | C6 | C8 | 59.5° | 60.0° |
C7 | C2 | C3 | H2 | 60.0° | 60.0° |
C7 | C2 | C3 | H3 | 179.9° | 180.0° |
C2 | C7 | C6 | H12 | 179.6° | 180.0° |
C2 | C7 | H13 | H14 | 119.9° | 120.0° |
N | C1 | C9 | C10 | 178.1° | 180.0° |
N | C1 | C9 | C8 | 58.6° | 60.1° |
N | C1 | C2 | H1 | 62.0° | 60.0° |
N | C1 | C9 | H9 | 61.7° | 60.0° |
C1 | N | H15 | H17 | 120.0° | 123.9° |
N | C1 | C | H18 | 163.2° | 65.0° |
N | C1 | C | H19 | 77.5° | 175.1° |
C3 | C4 | C10 | C5 | 120.0° | 120.0° |
C3 | C4 | C10 | H4 | 120.0° | 120.0° |
C3 | C4 | C5 | H4 | 120.0° | 120.0° |
C3 | C4 | C10 | C9 | 59.6° | 60.0° |
C3 | C4 | C5 | C6 | 59.9° | 60.0° |
C4 | C3 | C2 | H1 | 179.4° | 180.0° |
C4 | C3 | H2 | H3 | 119.8° | 119.9° |
C3 | C4 | C5 | H5 | 60.1° | 60.0° |
C3 | C4 | C5 | H6 | 179.9° | 180.0° |
C3 | C4 | C10 | H10 | 179.6° | 179.9° |
C3 | C4 | C10 | H11 | 60.5° | 60.0° |
C1 | C9 | C10 | C4 | 60.5° | 60.0° |
C1 | C9 | C10 | C8 | 120.3° | 120.0° |
C1 | C9 | C10 | H9 | 120.1° | 120.0° |
C1 | C9 | C8 | H9 | 120.1° | 120.0° |
C1 | C9 | C8 | C6 | 60.4° | 60.0° |
C9 | C1 | C2 | H1 | 180.0° | 180.0° |
C1 | C9 | C8 | H7 | 179.5° | 180.0° |
C1 | C9 | C8 | H8 | 59.6° | 60.0° |
C1 | C9 | C10 | H10 | 179.4° | 180.0° |
C1 | C9 | C10 | H11 | 59.5° | 60.1° |
C9 | C1 | N | H15 | 59.7° | 180.0° |
C9 | C1 | N | H17 | 60.4° | 56.1° |
C9 | C1 | C | H18 | 76.7° | 54.9° |
C9 | C1 | C | H19 | 42.6° | 65.0° |
C7 | C6 | C5 | C4 | 60.0° | 60.0° |
C7 | C6 | C8 | C9 | 59.6° | 60.0° |
C7 | C6 | C5 | C8 | 120.0° | 120.0° |
C7 | C6 | C5 | H12 | 120.0° | 120.0° |
C7 | C6 | C8 | H12 | 120.0° | 120.0° |
C6 | C7 | C2 | H1 | 179.4° | 180.0° |
C7 | C6 | C5 | H5 | 60.0° | 60.0° |
C7 | C6 | C5 | H6 | 180.0° | 180.0° |
C7 | C6 | C8 | H7 | 179.7° | 180.0° |
C7 | C6 | C8 | H8 | 60.4° | 60.0° |
C6 | C7 | H13 | H14 | 119.8° | 120.0° |
C10 | C4 | C5 | H4 | 120.0° | 120.0° |
C4 | C10 | C9 | H10 | 120.0° | 120.0° |
C4 | C10 | C9 | H11 | 120.1° | 120.1° |
C4 | C10 | C9 | C8 | 59.8° | 60.0° |
C10 | C4 | C5 | C6 | 60.1° | 60.0° |
C10 | C4 | C3 | H2 | 179.6° | 180.0° |
C10 | C4 | C3 | H3 | 60.5° | 60.0° |
C10 | C4 | C5 | H5 | 179.9° | 180.0° |
C10 | C4 | C5 | H6 | 59.9° | 60.0° |
C4 | C10 | C9 | H9 | 179.3° | 180.0° |
C4 | C10 | H10 | H11 | 119.8° | 120.1° |
C5 | C4 | C10 | C9 | 60.4° | 60.0° |
C4 | C5 | C6 | H5 | 120.0° | 120.0° |
C4 | C5 | C6 | H6 | 120.0° | 120.1° |
C4 | C5 | C6 | C8 | 60.0° | 60.0° |
C5 | C4 | C3 | H2 | 59.6° | 60.0° |
C5 | C4 | C3 | H3 | 179.5° | 180.0° |
C4 | C5 | H5 | H6 | 120.1° | 120.1° |
C5 | C4 | C10 | H10 | 59.6° | 60.0° |
C5 | C4 | C10 | H11 | 179.5° | 180.0° |
C4 | C5 | C6 | H12 | 180.0° | 180.0° |
C10 | C9 | C8 | H9 | 119.6° | 120.0° |
C10 | C9 | C8 | C6 | 59.9° | 60.0° |
C9 | C10 | C4 | H4 | 179.6° | 180.0° |
C10 | C9 | C8 | H7 | 60.2° | 60.0° |
C10 | C9 | C8 | H8 | 179.9° | 180.0° |
C9 | C10 | H10 | H11 | 119.9° | 119.9° |
C9 | C8 | C6 | C5 | 60.4° | 60.0° |
C9 | C8 | C6 | H7 | 120.0° | 120.0° |
C9 | C8 | C6 | H8 | 120.1° | 120.0° |
C9 | C8 | H7 | H8 | 119.8° | 120.0° |
C8 | C9 | C10 | H10 | 60.3° | 60.0° |
C8 | C9 | C10 | H11 | 179.8° | 180.0° |
C9 | C8 | C6 | H12 | 179.7° | 180.0° |
C5 | C6 | C8 | H12 | 119.9° | 120.0° |
C6 | C5 | C4 | H4 | 179.9° | 179.9° |
C6 | C5 | H5 | H6 | 120.1° | 119.9° |
C5 | C6 | C8 | H7 | 59.6° | 60.0° |
C5 | C6 | C8 | H8 | 179.5° | 180.0° |
C5 | C6 | C7 | H13 | 179.5° | 180.0° |
C5 | C6 | C7 | H14 | 59.6° | 60.0° |
C8 | C6 | C5 | H5 | 180.0° | 180.0° |
C8 | C6 | C5 | H6 | 60.0° | 60.0° |
C6 | C8 | H7 | H8 | 119.8° | 120.0° |
C6 | C8 | C9 | H9 | 179.4° | 180.0° |
C8 | C6 | C7 | H13 | 60.5° | 60.0° |
C8 | C6 | C7 | H14 | 179.6° | 179.9° |
H1 | C2 | C3 | H2 | 59.4° | 60.0° |
H1 | C2 | C3 | H3 | 60.5° | 60.0° |
H1 | C2 | C7 | H13 | 60.6° | 60.0° |
H1 | C2 | C7 | H14 | 59.3° | 60.0° |
H2 | C3 | C4 | H4 | 60.4° | 59.9° |
H3 | C3 | C4 | H4 | 59.5° | 60.0° |
H4 | C4 | C5 | H5 | 59.9° | 60.0° |
H4 | C4 | C5 | H6 | 60.1° | 60.0° |
H4 | C4 | C10 | H10 | 60.4° | 60.1° |
H4 | C4 | C10 | H11 | 59.5° | 60.0° |
H5 | C5 | C6 | H12 | 60.0° | 60.0° |
H6 | C5 | C6 | H12 | 60.0° | 59.9° |
H7 | C8 | C9 | H9 | 59.4° | 60.0° |
H7 | C8 | C6 | H12 | 60.3° | 60.0° |
H8 | C8 | C9 | H9 | 60.5° | 60.0° |
H8 | C8 | C6 | H12 | 59.6° | 60.0° |
H9 | C9 | C10 | H10 | 59.3° | 60.0° |
H9 | C9 | C10 | H11 | 60.6° | 59.9° |
H12 | C6 | C7 | H13 | 59.5° | 60.0° |
H12 | C6 | C7 | H14 | 60.4° | 60.0° |
H18 | C | O | H20 | 59.6° | 60.0° |
H19 | C | O | H20 | 59.7° | 59.9° |