P7J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.54Å | 1.49Å | |
| C22 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | C19 | sing | 1.54Å | 1.55Å | |
| C20 | C17 | sing | 1.54Å | 1.57Å | |
| C19 | C18 | sing | 1.54Å | 1.56Å | |
| C19 | C01 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.54Å | 1.54Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| N03 | C04 | sing | 1.47Å | 1.51Å | |
| N03 | C02 | sing | 1.47Å | 1.48Å | |
| C01 | C02 | sing | 1.54Å | 1.50Å | |
| C01 | C15 | sing | 1.53Å | 1.59Å | |
| C04 | C05 | sing | 1.51Å | 1.58Å | |
| C10 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.57Å | |
| C05 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | C11 | sing | 1.48Å | 1.46Å | |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| O12 | C11 | doub | 1.22Å | 1.24Å | |
| C11 | N13 | sing | 1.35Å | 1.41Å | |
| N13 | O14 | sing | 1.42Å | 1.36Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C02 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.08Å | 1.08Å | |
| C07 | H16 | sing | 1.08Å | 1.08Å | |
| C09 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.10Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| N13 | H23 | sing | 0.97Å | 1.00Å | |
| O14 | H24 | sing | 0.97Å | 0.95Å | |
| C04 | H25 | sing | 1.09Å | 1.10Å | |
| N03 | H26 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C22 | 110.9° | 111.5° |
| C21 | C20 | C19 | 109.0° | 113.5° |
| C21 | C20 | C17 | 112.9° | 113.5° |
| C20 | C21 | H5 | 109.5° | 109.5° |
| C20 | C21 | H6 | 109.5° | 109.5° |
| C20 | C21 | H7 | 109.5° | 109.5° |
| C22 | C20 | C19 | 119.1° | 115.4° |
| C22 | C20 | C17 | 116.8° | 115.4° |
| C20 | C22 | H8 | 109.5° | 109.5° |
| C20 | C22 | H9 | 109.5° | 109.5° |
| C20 | C22 | H10 | 109.4° | 109.5° |
| C19 | C20 | C17 | 85.9° | 85.3° |
| C20 | C19 | C18 | 88.4° | 85.8° |
| C20 | C19 | C01 | 114.7° | 112.8° |
| C20 | C19 | H22 | 114.6° | 115.3° |
| C20 | C17 | C18 | 88.4° | 85.8° |
| C20 | C17 | C16 | 111.1° | 112.8° |
| C20 | C17 | H4 | 115.1° | 115.3° |
| C18 | C19 | C01 | 106.5° | 110.9° |
| C19 | C18 | C17 | 86.8° | 85.1° |
| C19 | C18 | H20 | 114.8° | 113.7° |
| C19 | C18 | H21 | 114.8° | 114.8° |
| C18 | C19 | H22 | 114.4° | 114.9° |
| C19 | C01 | C02 | 106.2° | 109.0° |
| C19 | C01 | C15 | 108.3° | 109.3° |
| C19 | C01 | H11 | 110.0° | 111.3° |
| C01 | C19 | H22 | 115.1° | 114.1° |
| C18 | C17 | C16 | 106.9° | 110.8° |
| C18 | C17 | H4 | 115.7° | 114.9° |
| C17 | C18 | H20 | 114.8° | 113.6° |
| C17 | C18 | H21 | 114.8° | 114.7° |
| C17 | C16 | C15 | 110.5° | 109.4° |
| C16 | C17 | H4 | 116.2° | 114.1° |
| C17 | C16 | H18 | 109.2° | 108.6° |
| C17 | C16 | H19 | 109.2° | 111.8° |
| C04 | N03 | C02 | 116.3° | 111.0° |
| N03 | C04 | C05 | 121.0° | 109.5° |
| N03 | C04 | H14 | 106.5° | 109.4° |
| N03 | C04 | H25 | 106.5° | 109.4° |
| C04 | N03 | H26 | 107.7° | 111.0° |
| N03 | C02 | C01 | 115.7° | 109.5° |
| N03 | C02 | H12 | 107.9° | 109.4° |
| N03 | C02 | H13 | 107.9° | 109.5° |
| C02 | N03 | H26 | 107.7° | 111.0° |
| C02 | C01 | C15 | 112.8° | 108.9° |
| C02 | C01 | H11 | 110.3° | 108.0° |
| C01 | C02 | H12 | 107.9° | 109.4° |
| C01 | C02 | H13 | 107.9° | 109.5° |
| C01 | C15 | C16 | 117.8° | 110.3° |
| C01 | C15 | H2 | 107.4° | 109.6° |
| C01 | C15 | H3 | 107.3° | 109.3° |
| C15 | C01 | H11 | 109.1° | 110.2° |
| C04 | C05 | C10 | 122.4° | 119.8° |
| C04 | C05 | C06 | 124.3° | 119.9° |
| C05 | C04 | H14 | 106.5° | 109.5° |
| C05 | C04 | H25 | 106.5° | 109.5° |
| C05 | C10 | C09 | 123.2° | 120.2° |
| C10 | C05 | C06 | 113.2° | 120.3° |
| C05 | C10 | H1 | 118.4° | 120.0° |
| C10 | C09 | C08 | 123.0° | 119.9° |
| C09 | C10 | H1 | 118.4° | 119.9° |
| C10 | C09 | H17 | 118.5° | 120.1° |
| C16 | C15 | H2 | 107.4° | 109.7° |
| C16 | C15 | H3 | 107.4° | 109.3° |
| C15 | C16 | H18 | 109.2° | 108.5° |
| C15 | C16 | H19 | 109.2° | 110.8° |
| C05 | C06 | C07 | 124.1° | 120.2° |
| C05 | C06 | H15 | 117.9° | 119.9° |
| C09 | C08 | C07 | 114.7° | 119.7° |
| C09 | C08 | C11 | 122.9° | 120.2° |
| C08 | C09 | H17 | 118.5° | 120.0° |
| C07 | C08 | C11 | 122.5° | 120.1° |
| C08 | C07 | C06 | 121.8° | 119.8° |
| C08 | C07 | H16 | 119.1° | 120.1° |
| C08 | C11 | O12 | 120.2° | 120.0° |
| C08 | C11 | N13 | 122.6° | 120.0° |
| C07 | C06 | H15 | 117.9° | 119.9° |
| C06 | C07 | H16 | 119.1° | 120.1° |
| O12 | C11 | N13 | 117.2° | 120.0° |
| C11 | N13 | O14 | 117.3° | 120.0° |
| C11 | N13 | H23 | 121.4° | 120.0° |
| O14 | N13 | H23 | 121.4° | 120.0° |
| N13 | O14 | H24 | 109.5° | 114.0° |
| H2 | C15 | H3 | 109.4° | 108.6° |
| H5 | C21 | H6 | 109.4° | 109.5° |
| H5 | C21 | H7 | 109.5° | 109.4° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.4° |
| H8 | C22 | H10 | 109.4° | 109.5° |
| H9 | C22 | H10 | 109.5° | 109.4° |
| H12 | C02 | H13 | 109.4° | 109.4° |
| H14 | C04 | H25 | 109.5° | 109.4° |
| H18 | C16 | H19 | 109.5° | 107.6° |
| H20 | C18 | H21 | 109.5° | 112.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C22 | C19 | 127.7° | 131.4° |
| C21 | C20 | C22 | C17 | 131.4° | 131.4° |
| C21 | C20 | C19 | C17 | 112.9° | 113.6° |
| C21 | C20 | C19 | C18 | 88.9° | 82.2° |
| C21 | C20 | C19 | C01 | 163.7° | 166.8° |
| C21 | C20 | C17 | C18 | 84.6° | 82.3° |
| C21 | C20 | C17 | C16 | 167.8° | 166.9° |
| C21 | C20 | C17 | H4 | 33.1° | 33.4° |
| C20 | C21 | H5 | H6 | 120.0° | 120.0° |
| C20 | C21 | H5 | H7 | 120.0° | 120.0° |
| C20 | C21 | H6 | H7 | 120.0° | 120.0° |
| C21 | C20 | C22 | H8 | 180.0° | 71.4° |
| C21 | C20 | C22 | H9 | 60.0° | 48.5° |
| C21 | C20 | C22 | H10 | 60.0° | 168.5° |
| C21 | C20 | C19 | H22 | 27.3° | 33.3° |
| C22 | C20 | C19 | C17 | 118.5° | 115.9° |
| C22 | C20 | C19 | C18 | 142.5° | 147.2° |
| C22 | C20 | C19 | C01 | 35.1° | 36.3° |
| C22 | C20 | C17 | C18 | 144.9° | 147.3° |
| C22 | C20 | C17 | C16 | 37.4° | 36.5° |
| C22 | C20 | C17 | H4 | 97.4° | 97.1° |
| C22 | C20 | C21 | H5 | 180.0° | 167.6° |
| C22 | C20 | C21 | H6 | 60.0° | 47.6° |
| C22 | C20 | C21 | H7 | 60.0° | 72.4° |
| C20 | C22 | H8 | H9 | 120.0° | 120.0° |
| C20 | C22 | H8 | H10 | 120.0° | 120.0° |
| C20 | C22 | H9 | H10 | 120.0° | 120.0° |
| C22 | C20 | C19 | H22 | 101.3° | 97.2° |
| C20 | C19 | C18 | C01 | 115.3° | 112.9° |
| C20 | C19 | C18 | H22 | 116.3° | 116.0° |
| C20 | C19 | C01 | H22 | 136.1° | 134.1° |
| C19 | C20 | C17 | C18 | 24.3° | 31.3° |
| C19 | C20 | C17 | C16 | 83.3° | 79.5° |
| C20 | C19 | C01 | C02 | 175.2° | 172.2° |
| C20 | C19 | C01 | C15 | 53.8° | 68.8° |
| C19 | C20 | C17 | H4 | 142.0° | 147.0° |
| C19 | C20 | C21 | H5 | 47.0° | 60.0° |
| C19 | C20 | C21 | H6 | 167.0° | 180.0° |
| C19 | C20 | C21 | H7 | 73.0° | 60.0° |
| C19 | C20 | C22 | H8 | 52.3° | 60.0° |
| C19 | C20 | C22 | H9 | 67.7° | 180.0° |
| C19 | C20 | C22 | H10 | 172.3° | 60.0° |
| C20 | C19 | C01 | H11 | 65.4° | 53.2° |
| C20 | C19 | C18 | H20 | 91.5° | 144.9° |
| C20 | C19 | C18 | H21 | 140.3° | 83.7° |
| C17 | C20 | C19 | C01 | 83.4° | 79.6° |
| C20 | C17 | C18 | C16 | 111.6° | 112.8° |
| C20 | C17 | C18 | H4 | 117.2° | 116.1° |
| C20 | C17 | C16 | H4 | 134.2° | 134.1° |
| C20 | C17 | C16 | C15 | 56.9° | 68.8° |
| C17 | C20 | C21 | H5 | 46.6° | 35.3° |
| C17 | C20 | C21 | H6 | 73.3° | 84.7° |
| C17 | C20 | C21 | H7 | 166.6° | 155.3° |
| C17 | C20 | C22 | H8 | 48.6° | 157.2° |
| C17 | C20 | C22 | H9 | 168.6° | 82.8° |
| C17 | C20 | C22 | H10 | 71.4° | 37.2° |
| C20 | C17 | C16 | H18 | 63.2° | 172.9° |
| C20 | C17 | C16 | H19 | 177.1° | 54.4° |
| C20 | C17 | C18 | H20 | 91.8° | 145.1° |
| C20 | C17 | C18 | H21 | 140.0° | 83.8° |
| C17 | C20 | C19 | H22 | 140.2° | 146.9° |
| C18 | C19 | C01 | H22 | 127.9° | 131.6° |
| C19 | C18 | C17 | H20 | 115.9° | 113.8° |
| C19 | C18 | C17 | H21 | 115.9° | 115.0° |
| C19 | C18 | C17 | C16 | 87.4° | 81.5° |
| C18 | C19 | C01 | C02 | 79.3° | 93.4° |
| C18 | C19 | C01 | C15 | 42.2° | 25.5° |
| C19 | C18 | C17 | H4 | 141.3° | 147.3° |
| C18 | C19 | C01 | H11 | 161.4° | 147.5° |
| C19 | C18 | H20 | H21 | 130.8° | 132.6° |
| C01 | C19 | C18 | C17 | 90.9° | 81.6° |
| C19 | C01 | C02 | N03 | 46.4° | 175.9° |
| C19 | C01 | C02 | C15 | 118.5° | 119.2° |
| C19 | C01 | C02 | H11 | 119.2° | 121.1° |
| C19 | C01 | C15 | H11 | 119.7° | 122.6° |
| C19 | C01 | C15 | C16 | 13.3° | 40.2° |
| C19 | C01 | C15 | H2 | 107.9° | 80.7° |
| C19 | C01 | C15 | H3 | 134.5° | 160.4° |
| C19 | C01 | C02 | H12 | 74.5° | 64.2° |
| C19 | C01 | C02 | H13 | 167.3° | 55.8° |
| C01 | C19 | C18 | H20 | 153.2° | 32.0° |
| C01 | C19 | C18 | H21 | 25.0° | 163.4° |
| C18 | C17 | C16 | H4 | 130.9° | 131.6° |
| C18 | C17 | C16 | C15 | 38.0° | 25.5° |
| C18 | C17 | C16 | H18 | 158.2° | 92.8° |
| C18 | C17 | C16 | H19 | 82.2° | 148.7° |
| C17 | C18 | H20 | H21 | 130.8° | 132.3° |
| C17 | C18 | C19 | H22 | 140.8° | 147.2° |
| C17 | C16 | C15 | C01 | 15.9° | 40.2° |
| C17 | C16 | C15 | H18 | 120.2° | 118.3° |
| C17 | C16 | C15 | H19 | 120.2° | 123.7° |
| C17 | C16 | C15 | H2 | 105.3° | 80.6° |
| C17 | C16 | C15 | H3 | 137.1° | 160.4° |
| C17 | C16 | H18 | H19 | 119.5° | 121.2° |
| C16 | C17 | C18 | H20 | 156.7° | 32.3° |
| C16 | C17 | C18 | H21 | 28.5° | 163.5° |
| C04 | N03 | C02 | H26 | 121.0° | 124.0° |
| C04 | N03 | C02 | C01 | 127.4° | 180.0° |
| N03 | C04 | C05 | H14 | 121.6° | 120.0° |
| N03 | C04 | C05 | H25 | 121.6° | 120.0° |
| N03 | C04 | C05 | C10 | 123.2° | 90.0° |
| N03 | C04 | C05 | C06 | 59.8° | 90.0° |
| C04 | N03 | C02 | H12 | 111.7° | 60.0° |
| C04 | N03 | C02 | H13 | 6.5° | 59.9° |
| N03 | C04 | H14 | H25 | 114.8° | 119.9° |
| N03 | C02 | C01 | H12 | 120.9° | 120.0° |
| N03 | C02 | C01 | H13 | 120.9° | 120.1° |
| N03 | C02 | C01 | C15 | 164.9° | 64.9° |
| C02 | N03 | C04 | C05 | 13.1° | 179.9° |
| N03 | C02 | C01 | H11 | 72.7° | 54.8° |
| N03 | C02 | H12 | H13 | 117.2° | 120.0° |
| C02 | N03 | C04 | H14 | 108.5° | 59.9° |
| C02 | N03 | C04 | H25 | 134.7° | 60.0° |
| C02 | C01 | C15 | H11 | 123.1° | 118.3° |
| C02 | C01 | C15 | C16 | 130.5° | 159.2° |
| C02 | C01 | C15 | H2 | 9.3° | 38.3° |
| C02 | C01 | C15 | H3 | 108.2° | 80.6° |
| C01 | C02 | H12 | H13 | 117.2° | 120.0° |
| C02 | C01 | C19 | H22 | 48.7° | 38.2° |
| C01 | C02 | N03 | H26 | 6.4° | 56.0° |
| C01 | C15 | C16 | H2 | 121.2° | 120.9° |
| C01 | C15 | C16 | H3 | 121.2° | 120.2° |
| C01 | C15 | H2 | H3 | 116.2° | 119.3° |
| C15 | C01 | C02 | H12 | 43.9° | 55.0° |
| C15 | C01 | C02 | H13 | 74.2° | 175.0° |
| C01 | C15 | C16 | H18 | 104.3° | 158.5° |
| C01 | C15 | C16 | H19 | 136.0° | 83.5° |
| C15 | C01 | C19 | H22 | 170.1° | 157.1° |
| C04 | C05 | C10 | C06 | 177.2° | 180.0° |
| C04 | C05 | C10 | C09 | 178.4° | 180.0° |
| C04 | C05 | C06 | C07 | 179.0° | 180.0° |
| C04 | C05 | C10 | H1 | 1.6° | 0.3° |
| C05 | C04 | H14 | H25 | 114.8° | 120.0° |
| C04 | C05 | C06 | H15 | 1.0° | 0.1° |
| C05 | C04 | N03 | H26 | 107.9° | 56.0° |
| C05 | C10 | C09 | H1 | 180.0° | 179.7° |
| C05 | C10 | C09 | C08 | 0.4° | 0.1° |
| C10 | C05 | C06 | C07 | 1.8° | 0.0° |
| C10 | C05 | C04 | H14 | 115.2° | 150.0° |
| C10 | C05 | C06 | H15 | 178.2° | 180.0° |
| C05 | C10 | C09 | H17 | 179.6° | 180.0° |
| C10 | C05 | C04 | H25 | 1.6° | 30.0° |
| C09 | C10 | C05 | C06 | 1.2° | 0.0° |
| C10 | C09 | C08 | H17 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 0.1° | 0.1° |
| C10 | C09 | C08 | C11 | 179.9° | 179.9° |
| C16 | C15 | H2 | H3 | 116.3° | 119.4° |
| C15 | C16 | C17 | H4 | 168.9° | 157.1° |
| C16 | C15 | C01 | H11 | 106.4° | 82.4° |
| C15 | C16 | H18 | H19 | 119.5° | 120.0° |
| C05 | C06 | C07 | C08 | 1.7° | 0.0° |
| C05 | C06 | C07 | H15 | 180.0° | 179.9° |
| C06 | C05 | C10 | H1 | 178.8° | 179.7° |
| C06 | C05 | C04 | H14 | 61.7° | 30.0° |
| C05 | C06 | C07 | H16 | 178.3° | 179.9° |
| C06 | C05 | C04 | H25 | 178.6° | 150.0° |
| C09 | C08 | C07 | C11 | 179.8° | 180.0° |
| C09 | C08 | C07 | C06 | 0.7° | 0.1° |
| C09 | C08 | C11 | O12 | 0.6° | 180.0° |
| C09 | C08 | C11 | N13 | 179.8° | 0.0° |
| C08 | C09 | C10 | H1 | 179.6° | 179.7° |
| C09 | C08 | C07 | H16 | 179.3° | 180.0° |
| C08 | C07 | C06 | H16 | 180.0° | 179.9° |
| C07 | C08 | C11 | O12 | 179.2° | 0.0° |
| C07 | C08 | C11 | N13 | 0.4° | 180.0° |
| C08 | C07 | C06 | H15 | 178.3° | 180.0° |
| C07 | C08 | C09 | H17 | 179.9° | 180.0° |
| C11 | C08 | C07 | C06 | 179.5° | 180.0° |
| C08 | C11 | O12 | N13 | 179.6° | 180.0° |
| C08 | C11 | N13 | O14 | 179.5° | 180.0° |
| C11 | C08 | C07 | H16 | 0.5° | 0.0° |
| C11 | C08 | C09 | H17 | 0.1° | 0.0° |
| C08 | C11 | N13 | H23 | 0.5° | 0.0° |
| O12 | C11 | N13 | O14 | 0.9° | 0.1° |
| O12 | C11 | N13 | H23 | 179.1° | 180.0° |
| C11 | N13 | O14 | H23 | 180.0° | 179.9° |
| C11 | N13 | O14 | H24 | 0.4° | 180.0° |
| H1 | C10 | C09 | H17 | 0.4° | 0.3° |
| H2 | C15 | C01 | H11 | 132.4° | 156.6° |
| H2 | C15 | C16 | H18 | 134.5° | 37.7° |
| H2 | C15 | C16 | H19 | 14.8° | 155.6° |
| H3 | C15 | C01 | H11 | 14.8° | 37.8° |
| H3 | C15 | C16 | H18 | 16.9° | 81.3° |
| H3 | C15 | C16 | H19 | 102.8° | 36.7° |
| H4 | C17 | C16 | H18 | 70.9° | 38.8° |
| H4 | C17 | C16 | H19 | 48.7° | 79.7° |
| H4 | C17 | C18 | H20 | 25.4° | 98.9° |
| H4 | C17 | C18 | H21 | 102.8° | 32.3° |
| H5 | C21 | H6 | H7 | 120.0° | 120.0° |
| H8 | C22 | H9 | H10 | 120.0° | 120.0° |
| H11 | C01 | C02 | H12 | 166.3° | 174.7° |
| H11 | C01 | C02 | H13 | 48.2° | 65.3° |
| H11 | C01 | C19 | H22 | 70.7° | 80.9° |
| H12 | C02 | N03 | H26 | 127.3° | 64.0° |
| H13 | C02 | N03 | H26 | 114.5° | 176.0° |
| H14 | C04 | N03 | H26 | 130.5° | 176.0° |
| H15 | C06 | C07 | H16 | 1.6° | 0.0° |
| H20 | C18 | C19 | H22 | 24.9° | 99.2° |
| H21 | C18 | C19 | H22 | 103.3° | 32.3° |
| H23 | N13 | O14 | H24 | 179.6° | 0.1° |
| H25 | C04 | N03 | H26 | 13.7° | 64.0° |
