JVR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | O02 | sing | 1.43Å | 1.44Å | |
| O02 | C13 | sing | 1.36Å | 1.38Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.54Å | 1.55Å | |
| C08 | C07 | sing | 1.54Å | 1.54Å | |
| C09 | C05 | sing | 1.51Å | 1.51Å | |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | N04 | sing | 1.33Å | 1.34Å | Aromatic |
| C06 | C03 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | N01 | sing | 1.41Å | 1.44Å | |
| C16 | N05 | sing | 1.40Å | 1.41Å | |
| N04 | C04 | doub | 1.32Å | 1.35Å | Aromatic |
| C03 | N01 | sing | 1.39Å | 1.42Å | |
| C03 | N02 | doub | 1.33Å | 1.35Å | Aromatic |
| N01 | C02 | sing | 1.47Å | 1.49Å | |
| C04 | N02 | sing | 1.32Å | 1.36Å | Aromatic |
| C04 | N03 | sing | 1.38Å | 1.40Å | |
| N05 | C01 | sing | 1.35Å | 1.37Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C01 | O01 | doub | 1.21Å | 1.23Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| N03 | H15 | sing | 0.97Å | 1.00Å | |
| N05 | H17 | sing | 0.97Å | 1.00Å | |
| N03 | C1 | sing | 1.47Å | 41.17Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C3 | C1 | sing | 1.53Å | 0.00Å | |
| C1 | H16 | sing | 1.09Å | 0.00Å | |
| C2 | H18 | sing | 1.09Å | 0.00Å | |
| C2 | H19 | sing | 1.09Å | 0.00Å | |
| C3 | H20 | sing | 1.09Å | 0.00Å | |
| C3 | H21 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | O02 | C13 | 125.0° | 117.0° |
| O02 | C14 | H11 | 109.5° | 109.5° |
| O02 | C14 | H12 | 109.5° | 109.5° |
| O02 | C14 | H13 | 109.5° | 109.5° |
| O02 | C13 | C12 | 123.4° | 119.9° |
| O02 | C13 | C15 | 115.5° | 119.9° |
| C13 | C12 | C11 | 119.9° | 120.1° |
| C12 | C13 | C15 | 121.1° | 120.2° |
| C13 | C12 | H10 | 120.1° | 119.9° |
| C12 | C11 | C10 | 119.6° | 119.8° |
| C12 | C11 | H9 | 120.2° | 120.1° |
| C11 | C12 | H10 | 120.1° | 119.9° |
| C13 | C15 | C16 | 118.7° | 119.8° |
| C13 | C15 | H14 | 120.7° | 120.1° |
| C11 | C10 | C16 | 119.2° | 120.3° |
| C11 | C10 | N01 | 123.5° | 121.0° |
| C10 | C11 | H9 | 120.2° | 120.1° |
| C09 | C08 | C07 | 105.2° | 102.4° |
| C08 | C09 | C05 | 100.7° | 105.2° |
| C09 | C08 | H5 | 110.5° | 110.8° |
| C09 | C08 | H6 | 110.5° | 110.9° |
| C08 | C09 | H7 | 111.6° | 110.3° |
| C08 | C09 | H8 | 111.6° | 110.3° |
| C08 | C07 | C06 | 101.1° | 105.1° |
| C08 | C07 | H3 | 111.5° | 110.3° |
| C08 | C07 | H4 | 111.6° | 110.4° |
| C07 | C08 | H5 | 110.5° | 110.8° |
| C07 | C08 | H6 | 110.5° | 110.8° |
| C09 | C05 | C06 | 111.6° | 109.8° |
| C09 | C05 | N04 | 126.0° | 131.1° |
| C05 | C09 | H7 | 111.6° | 110.3° |
| C05 | C09 | H8 | 111.6° | 110.3° |
| C07 | C06 | C05 | 110.1° | 110.0° |
| C07 | C06 | C03 | 132.1° | 131.3° |
| C06 | C07 | H3 | 111.5° | 110.4° |
| C06 | C07 | H4 | 111.5° | 110.3° |
| C15 | C16 | C10 | 121.6° | 119.7° |
| C15 | C16 | N05 | 118.7° | 120.7° |
| C16 | C15 | H14 | 120.7° | 120.0° |
| C06 | C05 | N04 | 122.4° | 119.1° |
| C05 | C06 | C03 | 117.8° | 118.7° |
| C05 | N04 | C04 | 117.9° | 121.0° |
| C06 | C03 | N01 | 123.2° | 120.5° |
| C06 | C03 | N02 | 119.6° | 119.0° |
| C16 | C10 | N01 | 117.3° | 118.7° |
| C10 | C16 | N05 | 119.7° | 119.6° |
| C10 | N01 | C03 | 122.8° | 121.1° |
| C10 | N01 | C02 | 117.4° | 117.8° |
| C16 | N05 | C01 | 122.5° | 120.7° |
| C16 | N05 | H17 | 118.7° | 119.6° |
| N04 | C04 | N02 | 123.2° | 121.7° |
| N04 | C04 | N03 | 116.3° | 119.1° |
| N01 | C03 | N02 | 117.2° | 120.5° |
| C03 | N01 | C02 | 119.5° | 121.1° |
| C03 | N02 | C04 | 119.1° | 120.5° |
| N01 | C02 | C01 | 109.6° | 109.0° |
| N01 | C02 | H1 | 109.4° | 109.5° |
| N01 | C02 | H2 | 109.5° | 109.6° |
| N02 | C04 | N03 | 120.5° | 119.2° |
| C04 | N03 | H15 | 118.7° | 120.0° |
| C04 | N03 | C1 | 67.4° | 120.0° |
| N05 | C01 | C02 | 118.6° | 120.8° |
| N05 | C01 | O01 | 117.0° | 119.6° |
| C01 | N05 | H17 | 118.8° | 119.7° |
| C02 | C01 | O01 | 124.5° | 119.6° |
| C01 | C02 | H1 | 109.4° | 109.6° |
| C01 | C02 | H2 | 109.4° | 109.5° |
| H1 | C02 | H2 | 109.5° | 109.6° |
| H3 | C07 | H4 | 109.4° | 110.3° |
| H5 | C08 | H6 | 109.5° | 110.9° |
| H7 | C09 | H8 | 109.5° | 110.3° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.4° |
| H15 | N03 | C1 | 118.7° | 120.0° |
| N03 | C1 | C2 | 90.0° | 117.5° |
| N03 | C1 | C3 | 90.0° | 117.5° |
| N03 | C1 | H16 | 90.0° | 115.6° |
| C1 | C2 | C3 | 90.0° | 60.0° |
| C2 | C1 | C3 | 90.0° | 60.0° |
| C2 | C1 | H16 | 90.0° | 117.5° |
| C1 | C2 | H18 | 90.0° | 117.5° |
| C1 | C2 | H19 | 90.0° | 117.5° |
| C2 | C3 | C1 | 90.0° | 60.0° |
| C3 | C2 | H18 | 90.0° | 117.5° |
| C3 | C2 | H19 | 90.0° | 117.5° |
| C2 | C3 | H20 | 90.0° | 117.5° |
| C2 | C3 | H21 | 90.0° | 117.5° |
| C3 | C1 | H16 | 90.0° | 117.5° |
| C1 | C3 | H20 | 90.0° | 117.5° |
| C1 | C3 | H21 | 90.0° | 117.5° |
| H18 | C2 | H19 | 90.0° | 115.6° |
| H20 | C3 | H21 | 90.0° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | O02 | C13 | C12 | 20.3° | 0.0° |
| C14 | O02 | C13 | C15 | 160.0° | 180.0° |
| O02 | C14 | H11 | H12 | 120.0° | 120.0° |
| O02 | C14 | H11 | H13 | 120.0° | 120.0° |
| O02 | C14 | H12 | H13 | 120.0° | 120.0° |
| O02 | C13 | C12 | C15 | 179.7° | 179.9° |
| O02 | C13 | C12 | C11 | 179.9° | 179.8° |
| O02 | C13 | C15 | C16 | 179.5° | 180.0° |
| O02 | C13 | C12 | H10 | 0.1° | 0.1° |
| C13 | O02 | C14 | H11 | 180.0° | 180.0° |
| C13 | O02 | C14 | H12 | 60.0° | 60.0° |
| C13 | O02 | C14 | H13 | 60.0° | 60.0° |
| O02 | C13 | C15 | H14 | 0.5° | 0.0° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.4° | 0.1° |
| C12 | C13 | C15 | C16 | 0.2° | 0.0° |
| C13 | C12 | C11 | H9 | 179.6° | 180.0° |
| C12 | C13 | C15 | H14 | 179.8° | 180.0° |
| C11 | C12 | C13 | C15 | 0.2° | 0.1° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C16 | 0.1° | 0.1° |
| C12 | C11 | C10 | N01 | 179.4° | 179.6° |
| C13 | C15 | C16 | H14 | 180.0° | 180.0° |
| C13 | C15 | C16 | C10 | 0.4° | 0.2° |
| C13 | C15 | C16 | N05 | 179.9° | 179.6° |
| C15 | C13 | C12 | H10 | 179.8° | 180.0° |
| C11 | C10 | C16 | C15 | 0.3° | 0.2° |
| C11 | C10 | C16 | N01 | 179.6° | 179.7° |
| C11 | C10 | C16 | N05 | 180.0° | 179.6° |
| C11 | C10 | N01 | C03 | 38.9° | 29.6° |
| C11 | C10 | N01 | C02 | 148.3° | 150.5° |
| C10 | C11 | C12 | H10 | 179.6° | 180.0° |
| C09 | C08 | C07 | H5 | 119.3° | 118.2° |
| C09 | C08 | C07 | H6 | 119.3° | 118.3° |
| C08 | C09 | C05 | H7 | 118.6° | 118.9° |
| C08 | C09 | C05 | H8 | 118.6° | 118.9° |
| C09 | C08 | C07 | C06 | 32.0° | 26.0° |
| C08 | C09 | C05 | C06 | 20.1° | 17.1° |
| C08 | C09 | C05 | N04 | 159.3° | 162.9° |
| C09 | C08 | C07 | H3 | 150.6° | 145.0° |
| C09 | C08 | C07 | H4 | 86.7° | 92.9° |
| C09 | C08 | H5 | H6 | 122.0° | 123.6° |
| C08 | C09 | H7 | H8 | 124.1° | 122.1° |
| C07 | C08 | C09 | C05 | 31.9° | 26.1° |
| C08 | C07 | C06 | H3 | 118.6° | 118.9° |
| C08 | C07 | C06 | H4 | 118.7° | 118.9° |
| C08 | C07 | C06 | C05 | 20.1° | 17.0° |
| C08 | C07 | C06 | C03 | 159.5° | 163.0° |
| C08 | C07 | H3 | H4 | 123.9° | 122.2° |
| C07 | C08 | H5 | H6 | 122.0° | 123.5° |
| C07 | C08 | C09 | H7 | 86.7° | 92.9° |
| C07 | C08 | C09 | H8 | 150.4° | 145.0° |
| C09 | C05 | C06 | C07 | 0.0° | 0.1° |
| C09 | C05 | C06 | N04 | 179.4° | 180.0° |
| C09 | C05 | C06 | C03 | 179.7° | 180.0° |
| C09 | C05 | N04 | C04 | 179.3° | 179.8° |
| C05 | C09 | C08 | H5 | 87.5° | 92.1° |
| C05 | C09 | C08 | H6 | 151.2° | 144.3° |
| C05 | C09 | H7 | H8 | 124.1° | 122.1° |
| C07 | C06 | C05 | C03 | 179.6° | 179.9° |
| C07 | C06 | C05 | N04 | 179.4° | 179.9° |
| C07 | C06 | C03 | N01 | 0.2° | 0.1° |
| C07 | C06 | C03 | N02 | 179.6° | 179.7° |
| C06 | C07 | H3 | H4 | 123.9° | 122.1° |
| C06 | C07 | C08 | H5 | 87.4° | 92.2° |
| C06 | C07 | C08 | H6 | 151.3° | 144.3° |
| C15 | C16 | C10 | N05 | 179.7° | 179.8° |
| C15 | C16 | C10 | N01 | 179.9° | 179.4° |
| C15 | C16 | N05 | C01 | 163.7° | 165.9° |
| C15 | C16 | N05 | H17 | 16.3° | 14.1° |
| C06 | C05 | N04 | C04 | 0.0° | 0.2° |
| C05 | C06 | C03 | N01 | 179.7° | 180.0° |
| C05 | C06 | C03 | N02 | 0.0° | 0.3° |
| C05 | C06 | C07 | H3 | 138.7° | 135.9° |
| C05 | C06 | C07 | H4 | 98.5° | 102.0° |
| C06 | C05 | C09 | H7 | 98.5° | 101.8° |
| C06 | C05 | C09 | H8 | 138.6° | 136.0° |
| N04 | C05 | C06 | C03 | 0.2° | 0.0° |
| C05 | N04 | C04 | N02 | 0.6° | 0.2° |
| C05 | N04 | C04 | N03 | 179.9° | 179.7° |
| N04 | C05 | C09 | H7 | 82.1° | 78.1° |
| N04 | C05 | C09 | H8 | 40.8° | 44.0° |
| C06 | C03 | N01 | C10 | 39.7° | 172.6° |
| C06 | C03 | N01 | N02 | 179.7° | 179.7° |
| C06 | C03 | N01 | C02 | 132.9° | 7.4° |
| C06 | C03 | N02 | C04 | 0.5° | 0.3° |
| C03 | C06 | C07 | H3 | 40.8° | 44.1° |
| C03 | C06 | C07 | H4 | 81.9° | 78.1° |
| C16 | C10 | N01 | C03 | 140.7° | 150.8° |
| C16 | C10 | N01 | C02 | 32.1° | 29.2° |
| C10 | C16 | N05 | C01 | 16.0° | 14.3° |
| C16 | C10 | C11 | H9 | 179.9° | 179.9° |
| C10 | C16 | C15 | H14 | 179.6° | 179.8° |
| C10 | C16 | N05 | H17 | 164.0° | 165.7° |
| N01 | C10 | C16 | N05 | 0.4° | 0.7° |
| C10 | N01 | C03 | C02 | 172.6° | 179.9° |
| C10 | N01 | C03 | N02 | 140.6° | 7.1° |
| C10 | N01 | C02 | C01 | 44.7° | 42.0° |
| C10 | N01 | C02 | H1 | 75.4° | 77.9° |
| C10 | N01 | C02 | H2 | 164.7° | 161.8° |
| N01 | C10 | C11 | H9 | 0.6° | 0.5° |
| C16 | N05 | C01 | H17 | 180.0° | 180.0° |
| C16 | N05 | C01 | C02 | 0.1° | 2.4° |
| C16 | N05 | C01 | O01 | 179.8° | 177.6° |
| N05 | C16 | C15 | H14 | 0.1° | 0.3° |
| N04 | C04 | N02 | C03 | 0.8° | 0.0° |
| N04 | C04 | N02 | N03 | 179.5° | 180.0° |
| N04 | C04 | N03 | H15 | 42.5° | 0.0° |
| N04 | C04 | N03 | C1 | 69.0° | 180.0° |
| N01 | C03 | N02 | C04 | 179.2° | 180.0° |
| C03 | N01 | C02 | C01 | 128.3° | 138.0° |
| C03 | N01 | C02 | H1 | 111.6° | 102.1° |
| C03 | N01 | C02 | H2 | 8.3° | 18.1° |
| N02 | C03 | N01 | C02 | 46.8° | 172.8° |
| C03 | N02 | C04 | N03 | 179.7° | 180.0° |
| N01 | C02 | C01 | N05 | 28.7° | 29.1° |
| N01 | C02 | C01 | H1 | 120.0° | 119.9° |
| N01 | C02 | C01 | H2 | 120.0° | 119.9° |
| N01 | C02 | C01 | O01 | 151.3° | 150.9° |
| N01 | C02 | H1 | H2 | 120.0° | 120.3° |
| N02 | C04 | N03 | H15 | 138.0° | 180.0° |
| N02 | C04 | N03 | C1 | 110.5° | 0.0° |
| C04 | N03 | H15 | C1 | 78.5° | 180.0° |
| C04 | N03 | C1 | C2 | 90.0° | 155.0° |
| C04 | N03 | C1 | C3 | 90.0° | 136.4° |
| C04 | N03 | C1 | H16 | 90.0° | 9.3° |
| N05 | C01 | C02 | O01 | 179.9° | 180.0° |
| N05 | C01 | C02 | H1 | 91.3° | 90.8° |
| N05 | C01 | C02 | H2 | 148.8° | 149.0° |
| C01 | C02 | H1 | H2 | 119.9° | 120.2° |
| C02 | C01 | N05 | H17 | 179.9° | 177.6° |
| O01 | C01 | C02 | H1 | 88.6° | 89.2° |
| O01 | C01 | C02 | H2 | 31.3° | 31.0° |
| O01 | C01 | N05 | H17 | 0.2° | 2.4° |
| H3 | C07 | C08 | H5 | 31.3° | 26.8° |
| H3 | C07 | C08 | H6 | 90.1° | 96.8° |
| H4 | C07 | C08 | H5 | 154.0° | 148.9° |
| H4 | C07 | C08 | H6 | 32.6° | 25.4° |
| H5 | C08 | C09 | H7 | 154.0° | 148.9° |
| H5 | C08 | C09 | H8 | 31.1° | 26.8° |
| H6 | C08 | C09 | H7 | 32.6° | 25.4° |
| H6 | C08 | C09 | H8 | 90.3° | 96.8° |
| H9 | C11 | C12 | H10 | 0.4° | 0.1° |
| H11 | C14 | H12 | H13 | 120.0° | 120.0° |
| H15 | N03 | C1 | C2 | 90.0° | 25.0° |
| H15 | N03 | C1 | C3 | 90.0° | 43.7° |
| H15 | N03 | C1 | H16 | 90.0° | 170.6° |
| N03 | C1 | C2 | C3 | 90.0° | 107.5° |
| N03 | C1 | C2 | H16 | 90.0° | 145.0° |
| N03 | C1 | C3 | H16 | 90.0° | 145.1° |
| N03 | C1 | C2 | H18 | 90.0° | 145.0° |
| N03 | C1 | C2 | H19 | 90.0° | 0.0° |
| N03 | C1 | C3 | H20 | 90.0° | 0.0° |
| N03 | C1 | C3 | H21 | 90.0° | 145.0° |
| C1 | C2 | C3 | H18 | 90.0° | 107.4° |
| C1 | C2 | C3 | H19 | 90.0° | 107.5° |
| C2 | C1 | C3 | H16 | 90.0° | 107.5° |
| C1 | C2 | H18 | H19 | 90.0° | 145.7° |
| C2 | C1 | C3 | H20 | 90.0° | 107.4° |
| C2 | C1 | C3 | H21 | 90.0° | 107.5° |
| C3 | C2 | H18 | H19 | 90.0° | 145.8° |
| C2 | C3 | H20 | H21 | 90.0° | 145.6° |
| C1 | C3 | H20 | H21 | 90.0° | 145.7° |
| H16 | C1 | C2 | H18 | 90.0° | 0.0° |
| H16 | C1 | C2 | H19 | 90.0° | 145.0° |
| H16 | C1 | C3 | H20 | 90.0° | 145.1° |
| H16 | C1 | C3 | H21 | 90.0° | 0.0° |
| H18 | C2 | C3 | H20 | 90.0° | 145.0° |
| H18 | C2 | C3 | H21 | 90.0° | 0.1° |
| H19 | C2 | C3 | H20 | 90.0° | 0.1° |
| H19 | C2 | C3 | H21 | 90.0° | 145.0° |
