P04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | doub | 1.31Å | 1.36Å | Aromatic |
| N01 | N05 | sing | 1.40Å | 1.36Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C33 | C03 | sing | 1.51Å | 1.51Å | |
| C03 | C04 | doub | 1.38Å | 1.45Å | Aromatic |
| C04 | N06 | sing | 1.35Å | 1.35Å | Aromatic |
| C04 | N05 | sing | 1.38Å | 1.37Å | Aromatic |
| N05 | C09 | sing | 1.37Å | 1.32Å | Aromatic |
| N06 | C07 | doub | 1.31Å | 1.33Å | Aromatic |
| C07 | N17 | sing | 1.40Å | 1.36Å | |
| C07 | N08 | sing | 1.35Å | 1.33Å | Aromatic |
| C09 | N08 | doub | 1.32Å | 1.33Å | Aromatic |
| C09 | N10 | sing | 1.37Å | 1.35Å | |
| N10 | C11 | sing | 1.46Å | 1.46Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C18 | N17 | sing | 1.41Å | 1.36Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N27 | C20 | sing | 1.42Å | 1.36Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | N27 | sing | 1.36Å | 1.35Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| O29 | C28 | doub | 1.21Å | 1.23Å | |
| C28 | C30 | sing | 1.51Å | 1.52Å | |
| C30 | C31 | sing | 1.54Å | 1.53Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | N05 | 108.1° | 108.2° |
| N01 | C02 | C03 | 109.9° | 109.5° |
| N01 | C02 | H02 | 125.0° | 125.3° |
| N01 | N05 | C04 | 110.5° | 108.2° |
| N01 | N05 | C09 | 128.7° | 132.6° |
| C03 | C02 | H02 | 125.0° | 125.2° |
| C02 | C03 | C33 | 124.1° | 124.7° |
| C02 | C03 | C04 | 104.7° | 107.6° |
| C33 | C03 | C04 | 131.1° | 127.7° |
| C03 | C33 | C32 | 110.6° | 110.1° |
| C03 | C33 | H33 | 109.1° | 109.4° |
| C03 | C33 | H33A | 108.9° | 109.4° |
| C03 | C04 | N06 | 134.3° | 134.5° |
| C03 | C04 | N05 | 106.8° | 106.4° |
| N06 | C04 | N05 | 118.9° | 119.1° |
| C04 | N06 | C07 | 117.9° | 120.1° |
| C04 | N05 | C09 | 120.8° | 119.1° |
| N05 | C09 | N08 | 120.8° | 119.5° |
| N05 | C09 | N10 | 118.2° | 120.2° |
| N06 | C07 | N17 | 122.6° | 124.0° |
| N06 | C07 | N08 | 123.4° | 121.1° |
| N17 | C07 | N08 | 114.0° | 114.8° |
| C07 | N17 | C18 | 129.8° | 117.0° |
| C07 | N17 | HN17 | 115.1° | 121.5° |
| C07 | N08 | C09 | 118.2° | 120.9° |
| N08 | C09 | N10 | 121.0° | 120.2° |
| C09 | N10 | C11 | 119.1° | 120.0° |
| C09 | N10 | HN10 | 106.4° | 120.0° |
| C11 | N10 | HN10 | 106.4° | 120.0° |
| N10 | C11 | C12 | 109.8° | 117.5° |
| N10 | C11 | C13 | 110.4° | 117.5° |
| N10 | C11 | H11 | 101.1° | 115.6° |
| C12 | C11 | C13 | 60.2° | 60.0° |
| C12 | C11 | H11 | 135.7° | 117.5° |
| C11 | C12 | C13 | 59.9° | 60.0° |
| C11 | C12 | H12 | 131.0° | 117.5° |
| C11 | C12 | H12A | 136.0° | 117.5° |
| C13 | C11 | H11 | 135.2° | 117.5° |
| C11 | C13 | C12 | 59.9° | 60.0° |
| C11 | C13 | H13 | 130.9° | 117.5° |
| C11 | C13 | H13A | 136.0° | 117.5° |
| C13 | C12 | H12 | 131.0° | 117.5° |
| C13 | C12 | H12A | 136.1° | 117.5° |
| C12 | C13 | H13 | 130.9° | 117.5° |
| C12 | C13 | H13A | 136.0° | 117.5° |
| H12 | C12 | H12A | 74.7° | 115.6° |
| H13 | C13 | H13A | 74.7° | 115.6° |
| C18 | N17 | HN17 | 115.1° | 121.5° |
| N17 | C18 | C19 | 124.2° | 122.9° |
| N17 | C18 | C23 | 117.7° | 117.2° |
| C19 | C18 | C23 | 118.1° | 119.9° |
| C18 | C19 | C20 | 122.6° | 119.4° |
| C18 | C19 | H19 | 118.7° | 120.3° |
| C18 | C23 | C22 | 120.8° | 120.7° |
| C18 | C23 | H23 | 119.6° | 119.6° |
| C20 | C19 | H19 | 118.7° | 120.3° |
| C19 | C20 | N27 | 124.9° | 120.2° |
| C19 | C20 | C21 | 117.8° | 120.0° |
| N27 | C20 | C21 | 117.4° | 119.8° |
| C20 | N27 | C28 | 132.2° | 113.6° |
| C20 | N27 | HN27 | 113.9° | 123.2° |
| C20 | C21 | C22 | 121.2° | 120.8° |
| C20 | C21 | H21 | 119.4° | 119.6° |
| C22 | C21 | H21 | 119.4° | 119.6° |
| C21 | C22 | C23 | 119.5° | 119.2° |
| C21 | C22 | H22 | 120.3° | 120.4° |
| C23 | C22 | H22 | 120.2° | 120.4° |
| C22 | C23 | H23 | 119.6° | 119.7° |
| C28 | N27 | HN27 | 113.9° | 123.2° |
| N27 | C28 | O29 | 122.1° | 120.0° |
| N27 | C28 | C30 | 120.8° | 120.0° |
| O29 | C28 | C30 | 117.0° | 120.0° |
| C28 | C30 | C31 | 108.5° | 106.9° |
| C28 | C30 | H30 | 109.8° | 110.0° |
| C28 | C30 | H30A | 110.0° | 110.0° |
| C31 | C30 | H30 | 109.8° | 110.0° |
| C31 | C30 | H30A | 110.0° | 110.0° |
| C30 | C31 | C32 | 114.5° | 107.3° |
| C30 | C31 | H31 | 107.8° | 109.8° |
| C30 | C31 | H31A | 106.7° | 109.9° |
| H30 | C30 | H30A | 108.7° | 110.0° |
| C32 | C31 | H31 | 107.9° | 109.9° |
| C32 | C31 | H31A | 106.7° | 109.9° |
| C31 | C32 | C33 | 110.6° | 110.4° |
| C31 | C32 | H32 | 109.1° | 109.3° |
| C31 | C32 | H32A | 108.8° | 109.4° |
| H31 | C31 | H31A | 113.4° | 110.0° |
| C33 | C32 | H32 | 109.1° | 109.3° |
| C33 | C32 | H32A | 108.9° | 109.3° |
| C32 | C33 | H33 | 109.1° | 109.4° |
| C32 | C33 | H33A | 108.8° | 109.3° |
| H32 | C32 | H32A | 110.4° | 109.2° |
| H33 | C33 | H33A | 110.4° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H02 | 180.0° | 179.9° |
| N01 | C02 | C03 | C33 | 178.0° | 178.5° |
| N01 | C02 | C03 | C04 | 0.4° | 0.9° |
| C02 | N01 | N05 | C04 | 0.3° | 1.7° |
| C02 | N01 | N05 | C09 | 179.6° | 177.7° |
| N05 | N01 | C02 | C03 | 0.0° | 0.5° |
| N05 | N01 | C02 | H02 | 180.0° | 179.4° |
| N01 | N05 | C04 | C03 | 0.5° | 2.2° |
| N01 | N05 | C04 | N06 | 179.6° | 178.4° |
| N01 | N05 | C04 | C09 | 179.9° | 179.5° |
| N01 | N05 | C09 | N08 | 179.9° | 180.0° |
| N01 | N05 | C09 | N10 | 0.2° | 0.0° |
| C02 | C03 | C33 | C04 | 177.9° | 179.3° |
| C02 | C03 | C04 | N06 | 179.7° | 178.8° |
| C02 | C03 | C04 | N05 | 0.5° | 1.9° |
| C02 | C03 | C33 | C32 | 140.1° | 149.0° |
| C02 | C03 | C33 | H33 | 99.9° | 90.8° |
| C02 | C03 | C33 | H33A | 20.6° | 28.9° |
| H02 | C02 | C03 | C33 | 2.0° | 1.4° |
| H02 | C02 | C03 | C04 | 179.7° | 179.2° |
| C33 | C03 | C04 | N06 | 2.1° | 1.8° |
| C33 | C03 | C04 | N05 | 177.6° | 177.5° |
| C03 | C33 | C32 | C31 | 96.1° | 143.9° |
| C03 | C33 | C32 | H33 | 120.0° | 120.2° |
| C03 | C33 | C32 | H33A | 119.5° | 120.2° |
| C03 | C33 | C32 | H32 | 23.9° | 95.8° |
| C03 | C33 | C32 | H32A | 144.4° | 23.6° |
| C03 | C33 | H33 | H33A | 119.6° | 119.8° |
| C03 | C04 | N06 | N05 | 179.7° | 179.2° |
| C03 | C04 | N05 | C09 | 179.3° | 177.3° |
| C03 | C04 | N06 | C07 | 179.4° | 176.1° |
| C04 | C03 | C33 | C32 | 37.8° | 31.7° |
| C04 | C03 | C33 | H33 | 82.2° | 88.5° |
| C04 | C03 | C33 | H33A | 157.3° | 151.8° |
| N06 | C04 | N05 | C09 | 0.5° | 2.1° |
| C04 | N06 | C07 | N17 | 179.8° | 177.6° |
| C04 | N06 | C07 | N08 | 0.0° | 2.6° |
| N05 | C04 | N06 | C07 | 0.4° | 3.1° |
| C04 | N05 | C09 | N08 | 0.2° | 0.6° |
| C04 | N05 | C09 | N10 | 179.9° | 179.4° |
| N05 | C09 | N08 | C07 | 0.2° | 0.1° |
| N05 | C09 | N08 | N10 | 179.7° | 180.0° |
| N05 | C09 | N10 | C11 | 177.3° | 180.0° |
| N05 | C09 | N10 | HN10 | 62.7° | 0.0° |
| N06 | C07 | N17 | N08 | 179.8° | 179.7° |
| N06 | C07 | N08 | C09 | 0.3° | 1.1° |
| N06 | C07 | N17 | C18 | 5.2° | 25.3° |
| N06 | C07 | N17 | HN17 | 174.8° | 154.6° |
| N17 | C07 | N08 | C09 | 179.5° | 179.1° |
| C07 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C07 | N17 | C18 | C19 | 2.4° | 5.3° |
| C07 | N17 | C18 | C23 | 177.3° | 175.0° |
| C07 | N08 | C09 | N10 | 179.6° | 179.9° |
| N08 | C07 | N17 | C18 | 174.6° | 154.4° |
| N08 | C07 | N17 | HN17 | 5.5° | 25.6° |
| N08 | C09 | N10 | C11 | 2.5° | 0.0° |
| N08 | C09 | N10 | HN10 | 117.6° | 180.0° |
| C09 | N10 | C11 | HN10 | 120.0° | 180.0° |
| C09 | N10 | C11 | C12 | 93.6° | 155.0° |
| C09 | N10 | C11 | C13 | 158.1° | 136.3° |
| C09 | N10 | C11 | H11 | 54.3° | 9.3° |
| N10 | C11 | C12 | C13 | 102.8° | 107.5° |
| N10 | C11 | C12 | H11 | 131.5° | 145.0° |
| N10 | C11 | C13 | H11 | 131.9° | 145.0° |
| N10 | C11 | C12 | H12 | 137.2° | 145.1° |
| N10 | C11 | C12 | H12A | 23.9° | 0.0° |
| N10 | C11 | C13 | H13 | 18.3° | 0.1° |
| N10 | C11 | C13 | H13A | 131.6° | 145.0° |
| HN10 | N10 | C11 | C12 | 26.4° | 25.0° |
| HN10 | N10 | C11 | C13 | 38.1° | 43.6° |
| HN10 | N10 | C11 | H11 | 174.3° | 170.7° |
| C12 | C11 | C13 | H11 | 126.5° | 107.5° |
| C11 | C12 | C13 | H12 | 120.0° | 107.5° |
| C11 | C12 | C13 | H12A | 126.7° | 107.5° |
| C11 | C12 | H12 | H12A | 138.6° | 145.7° |
| C12 | C11 | C13 | H13 | 120.0° | 107.4° |
| C12 | C11 | C13 | H13A | 126.7° | 107.4° |
| C11 | C13 | H13 | H13A | 138.6° | 145.8° |
| H11 | C11 | C12 | H12 | 5.7° | 0.0° |
| H11 | C11 | C12 | H12A | 107.6° | 145.0° |
| H11 | C11 | C13 | H13 | 113.6° | 145.1° |
| H11 | C11 | C13 | H13A | 0.2° | 0.0° |
| C13 | C12 | H12 | H12A | 138.6° | 145.7° |
| C12 | C13 | H13 | H13A | 138.6° | 145.6° |
| H12 | C12 | C13 | H13 | 120.0° | 145.0° |
| H12 | C12 | C13 | H13A | 6.7° | 0.1° |
| H12A | C12 | C13 | H13 | 6.7° | 0.0° |
| H12A | C12 | C13 | H13A | 106.6° | 145.0° |
| N17 | C18 | C19 | C23 | 179.7° | 179.6° |
| N17 | C18 | C19 | C20 | 179.7° | 179.7° |
| N17 | C18 | C19 | H19 | 0.3° | 0.3° |
| N17 | C18 | C23 | C22 | 179.6° | 179.4° |
| N17 | C18 | C23 | H23 | 0.4° | 0.5° |
| HN17 | N17 | C18 | C19 | 177.6° | 174.6° |
| HN17 | N17 | C18 | C23 | 2.7° | 5.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | N27 | 179.5° | 178.3° |
| C18 | C19 | C20 | C21 | 0.1° | 0.9° |
| C19 | C18 | C23 | C22 | 0.1° | 0.9° |
| C19 | C18 | C23 | H23 | 179.9° | 179.1° |
| C23 | C18 | C19 | C20 | 0.1° | 0.1° |
| C23 | C18 | C19 | H19 | 179.9° | 179.9° |
| C18 | C23 | C22 | C21 | 0.1° | 0.8° |
| C18 | C23 | C22 | H23 | 180.0° | 179.9° |
| C18 | C23 | C22 | H22 | 179.9° | 179.2° |
| C19 | C20 | N27 | C21 | 179.4° | 179.2° |
| C19 | C20 | C21 | C22 | 0.2° | 1.0° |
| C19 | C20 | C21 | H21 | 179.8° | 179.0° |
| C19 | C20 | N27 | C28 | 30.0° | 19.4° |
| C19 | C20 | N27 | HN27 | 150.0° | 160.7° |
| H19 | C19 | C20 | N27 | 0.5° | 1.7° |
| H19 | C19 | C20 | C21 | 179.9° | 179.1° |
| N27 | C20 | C21 | C22 | 179.6° | 178.1° |
| N27 | C20 | C21 | H21 | 0.3° | 1.9° |
| C20 | N27 | C28 | HN27 | 180.0° | 179.9° |
| C20 | N27 | C28 | O29 | 174.7° | 15.1° |
| C20 | N27 | C28 | C30 | 5.6° | 164.8° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.2° |
| C20 | C21 | C22 | H22 | 179.9° | 179.8° |
| C21 | C20 | N27 | C28 | 150.6° | 161.4° |
| C21 | C20 | N27 | HN27 | 29.4° | 18.5° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | H23 | 179.9° | 179.3° |
| H21 | C21 | C22 | C23 | 179.8° | 179.8° |
| H21 | C21 | C22 | H22 | 0.1° | 0.2° |
| H22 | C22 | C23 | H23 | 0.1° | 0.7° |
| N27 | C28 | O29 | C30 | 179.7° | 179.9° |
| N27 | C28 | C30 | C31 | 95.3° | 128.0° |
| N27 | C28 | C30 | H30 | 24.7° | 112.6° |
| N27 | C28 | C30 | H30A | 144.3° | 8.6° |
| HN27 | N27 | C28 | O29 | 5.3° | 164.7° |
| HN27 | N27 | C28 | C30 | 174.4° | 15.3° |
| O29 | C28 | C30 | C31 | 84.9° | 51.9° |
| O29 | C28 | C30 | H30 | 155.1° | 67.4° |
| O29 | C28 | C30 | H30A | 35.5° | 171.3° |
| C28 | C30 | C31 | H30 | 120.0° | 119.4° |
| C28 | C30 | C31 | H30A | 120.4° | 119.4° |
| C28 | C30 | H30 | H30A | 120.4° | 121.2° |
| C28 | C30 | C31 | C32 | 166.4° | 1.0° |
| C28 | C30 | C31 | H31 | 46.3° | 118.4° |
| C28 | C30 | C31 | H31A | 75.8° | 120.5° |
| C31 | C30 | H30 | H30A | 120.4° | 121.3° |
| C30 | C31 | C32 | H31 | 120.0° | 119.4° |
| C30 | C31 | C32 | H31A | 117.8° | 119.4° |
| C30 | C31 | H31 | H31A | 117.9° | 121.0° |
| C30 | C31 | C32 | C33 | 177.6° | 167.3° |
| C30 | C31 | C32 | H32 | 57.6° | 72.5° |
| C30 | C31 | C32 | H32A | 62.8° | 47.0° |
| H30 | C30 | C31 | C32 | 73.6° | 120.4° |
| H30 | C30 | C31 | H31 | 166.4° | 0.9° |
| H30 | C30 | C31 | H31A | 44.2° | 120.2° |
| H30A | C30 | C31 | C32 | 46.0° | 118.4° |
| H30A | C30 | C31 | H31 | 74.1° | 122.2° |
| H30A | C30 | C31 | H31A | 163.8° | 1.1° |
| C32 | C31 | H31 | H31A | 118.0° | 121.2° |
| C31 | C32 | C33 | H32 | 120.0° | 120.3° |
| C31 | C32 | C33 | H32A | 119.5° | 120.3° |
| C31 | C32 | H32 | H32A | 119.5° | 119.6° |
| C31 | C32 | C33 | H33 | 23.8° | 95.9° |
| C31 | C32 | C33 | H33A | 144.3° | 23.7° |
| H31 | C31 | C32 | C33 | 62.3° | 47.9° |
| H31 | C31 | C32 | H32 | 177.7° | 168.2° |
| H31 | C31 | C32 | H32A | 57.2° | 72.3° |
| H31A | C31 | C32 | C33 | 59.8° | 73.3° |
| H31A | C31 | C32 | H32 | 60.1° | 47.0° |
| H31A | C31 | C32 | H32A | 179.4° | 166.5° |
| C33 | C32 | H32 | H32A | 119.6° | 119.5° |
| C32 | C33 | H33 | H33A | 119.5° | 119.6° |
| H32 | C32 | C33 | H33 | 143.8° | 24.4° |
| H32 | C32 | C33 | H33A | 95.7° | 144.0° |
| H32A | C32 | C33 | H33 | 95.7° | 143.8° |
| H32A | C32 | C33 | H33A | 24.8° | 96.6° |
