BIR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C3 | H33 | sing | 1.09Å | 1.11Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | P4 | sing | 1.82Å | 1.74Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| N1 | HN12 | sing | 1.01Å | 1.02Å | |
| P4 | O6 | doub | 1.48Å | 1.50Å | |
| P4 | O5 | sing | 1.61Å | 1.50Å | |
| P4 | C7 | sing | 1.82Å | 1.73Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C10 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| C10 | O23 | doub | 1.21Å | 1.22Å | |
| C10 | N24 | sing | 1.35Å | 1.33Å | |
| N24 | C25 | sing | 1.46Å | 1.45Å | |
| N24 | H24 | sing | 0.97Å | 1.02Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | C27 | sing | 1.51Å | 1.49Å | |
| C25 | H25 | sing | 1.09Å | 1.12Å | |
| C26 | H261 | sing | 1.09Å | 1.11Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| C26 | H263 | sing | 1.09Å | 1.12Å | |
| C27 | O28 | sing | 1.34Å | 1.23Å | |
| C27 | O29 | doub | 1.21Å | 1.22Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å | |
| C9 | C11 | sing | 1.51Å | 1.50Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.48Å | 1.47Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | H31 | 112.2° | 109.4° |
| C2 | C3 | H32 | 109.6° | 109.5° |
| C2 | C3 | H33 | 112.1° | 109.5° |
| C3 | C2 | N1 | 109.6° | 109.5° |
| C3 | C2 | P4 | 109.2° | 109.5° |
| C3 | C2 | H2 | 110.8° | 109.5° |
| H31 | C3 | H32 | 112.1° | 109.5° |
| H31 | C3 | H33 | 98.3° | 109.4° |
| H32 | C3 | H33 | 112.2° | 109.5° |
| N1 | C2 | P4 | 112.8° | 109.5° |
| N1 | C2 | H2 | 107.0° | 109.4° |
| C2 | N1 | HN11 | 112.2° | 106.7° |
| C2 | N1 | HN12 | 109.6° | 106.7° |
| P4 | C2 | H2 | 107.5° | 109.4° |
| C2 | P4 | O6 | 103.4° | 109.5° |
| C2 | P4 | O5 | 110.3° | 109.4° |
| C2 | P4 | C7 | 107.6° | 109.5° |
| HN11 | N1 | HN12 | 112.2° | 106.7° |
| O6 | P4 | O5 | 117.5° | 109.5° |
| O6 | P4 | C7 | 108.3° | 109.5° |
| O5 | P4 | C7 | 109.1° | 109.5° |
| P4 | O5 | HO5 | 110.3° | 106.9° |
| P4 | C7 | C8 | 114.7° | 109.5° |
| P4 | C7 | H71 | 110.3° | 109.5° |
| P4 | C7 | H72 | 110.3° | 109.5° |
| C8 | C7 | H71 | 110.3° | 109.5° |
| C8 | C7 | H72 | 110.3° | 109.5° |
| C7 | C8 | C10 | 111.2° | 109.5° |
| C7 | C8 | C9 | 109.1° | 109.5° |
| C7 | C8 | H8 | 108.9° | 109.5° |
| H71 | C7 | H72 | 100.0° | 109.4° |
| C10 | C8 | C9 | 110.3° | 109.4° |
| C10 | C8 | H8 | 107.6° | 109.4° |
| C8 | C10 | O23 | 121.3° | 120.0° |
| C8 | C10 | N24 | 117.9° | 120.0° |
| C9 | C8 | H8 | 109.7° | 109.5° |
| C8 | C9 | C11 | 111.5° | 109.5° |
| C8 | C9 | H91 | 111.5° | 109.4° |
| C8 | C9 | H92 | 111.5° | 109.5° |
| O23 | C10 | N24 | 120.9° | 120.0° |
| C10 | N24 | C25 | 118.0° | 120.0° |
| C10 | N24 | H24 | 116.7° | 120.0° |
| C25 | N24 | H24 | 125.4° | 120.0° |
| N24 | C25 | C26 | 110.3° | 109.5° |
| N24 | C25 | C27 | 110.9° | 109.4° |
| N24 | C25 | H25 | 107.9° | 109.5° |
| C26 | C25 | C27 | 109.5° | 109.4° |
| C26 | C25 | H25 | 109.4° | 109.5° |
| C25 | C26 | H261 | 111.9° | 109.5° |
| C25 | C26 | H262 | 110.3° | 109.5° |
| C25 | C26 | H263 | 111.9° | 109.5° |
| C27 | C25 | H25 | 108.8° | 109.5° |
| C25 | C27 | O28 | 119.7° | 120.0° |
| C25 | C27 | O29 | 118.7° | 120.0° |
| H261 | C26 | H262 | 111.9° | 109.4° |
| H261 | C26 | H263 | 98.5° | 109.5° |
| H262 | C26 | H263 | 111.9° | 109.4° |
| O28 | C27 | O29 | 121.6° | 120.0° |
| C27 | O28 | H28 | 119.7° | 120.0° |
| C11 | C9 | H91 | 111.5° | 109.4° |
| C11 | C9 | H92 | 111.5° | 109.5° |
| C9 | C11 | C12 | 120.2° | 119.9° |
| C9 | C11 | C16 | 120.3° | 119.9° |
| H91 | C9 | H92 | 98.9° | 109.5° |
| C12 | C11 | C16 | 119.5° | 120.2° |
| C11 | C12 | C13 | 120.3° | 120.1° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| C11 | C16 | C15 | 120.3° | 120.2° |
| C11 | C16 | H16 | 120.0° | 119.9° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C12 | C13 | C14 | 120.6° | 119.9° |
| C12 | C13 | H13 | 119.4° | 120.1° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | C15 | 118.7° | 119.7° |
| C13 | C14 | C17 | 120.7° | 120.2° |
| C15 | C14 | C17 | 120.5° | 120.1° |
| C14 | C15 | C16 | 120.6° | 119.9° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C14 | C17 | C18 | 120.5° | 120.1° |
| C14 | C17 | C22 | 120.8° | 120.1° |
| C16 | C15 | H15 | 119.4° | 120.1° |
| C15 | C16 | H16 | 119.7° | 119.9° |
| C18 | C17 | C22 | 118.8° | 119.7° |
| C17 | C18 | C19 | 120.6° | 119.9° |
| C17 | C18 | H18 | 120.0° | 120.1° |
| C17 | C22 | C21 | 120.6° | 119.9° |
| C17 | C22 | H22 | 120.0° | 120.1° |
| C19 | C18 | H18 | 119.4° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.1° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C20 | C19 | H19 | 120.0° | 119.9° |
| C19 | C20 | C21 | 119.8° | 120.3° |
| C19 | C20 | H20 | 120.1° | 119.9° |
| C21 | C20 | H20 | 120.1° | 119.8° |
| C20 | C21 | C22 | 120.1° | 120.1° |
| C20 | C21 | H21 | 120.0° | 120.0° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | H22 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | H31 | H32 | 123.8° | 120.0° |
| C2 | C3 | H31 | H33 | 118.0° | 120.0° |
| C2 | C3 | H32 | H33 | 125.3° | 120.0° |
| C3 | C2 | N1 | P4 | 121.8° | 120.1° |
| C3 | C2 | N1 | H2 | 120.2° | 120.0° |
| C3 | C2 | P4 | H2 | 120.2° | 120.0° |
| C3 | C2 | N1 | HN11 | 54.7° | 60.0° |
| C3 | C2 | N1 | HN12 | 180.0° | 53.8° |
| C3 | C2 | P4 | O6 | 62.0° | 60.0° |
| C3 | C2 | P4 | O5 | 64.5° | 60.0° |
| C3 | C2 | P4 | C7 | 176.5° | 180.0° |
| H31 | C3 | H32 | H33 | 109.5° | 120.0° |
| H31 | C3 | C2 | N1 | 54.7° | 60.0° |
| H31 | C3 | C2 | P4 | 69.3° | 60.0° |
| H31 | C3 | C2 | H2 | 172.6° | 180.0° |
| H32 | C3 | C2 | N1 | 180.0° | 180.0° |
| H32 | C3 | C2 | P4 | 56.0° | 60.0° |
| H32 | C3 | C2 | H2 | 62.2° | 60.0° |
| H33 | C3 | C2 | N1 | 54.7° | 59.9° |
| H33 | C3 | C2 | P4 | 178.7° | 180.0° |
| H33 | C3 | C2 | H2 | 63.1° | 60.0° |
| N1 | C2 | P4 | H2 | 117.7° | 119.9° |
| C2 | N1 | HN11 | HN12 | 123.9° | 113.8° |
| N1 | C2 | P4 | O6 | 175.9° | 180.0° |
| N1 | C2 | P4 | O5 | 57.6° | 60.0° |
| N1 | C2 | P4 | C7 | 61.4° | 60.0° |
| P4 | C2 | N1 | HN11 | 176.6° | 60.0° |
| P4 | C2 | N1 | HN12 | 58.2° | 173.8° |
| C2 | P4 | O6 | O5 | 121.8° | 120.0° |
| C2 | P4 | O6 | C7 | 114.0° | 120.0° |
| C2 | P4 | O5 | C7 | 118.0° | 120.0° |
| C2 | P4 | O5 | HO5 | 180.0° | 55.4° |
| C2 | P4 | C7 | C8 | 130.7° | 172.5° |
| C2 | P4 | C7 | H71 | 5.4° | 67.5° |
| C2 | P4 | C7 | H72 | 104.1° | 52.4° |
| H2 | C2 | N1 | HN11 | 65.5° | 180.0° |
| H2 | C2 | N1 | HN12 | 59.8° | 66.2° |
| H2 | C2 | P4 | O6 | 58.2° | 60.1° |
| H2 | C2 | P4 | O5 | 175.3° | 179.9° |
| H2 | C2 | P4 | C7 | 56.3° | 60.0° |
| O6 | P4 | O5 | C7 | 123.8° | 120.0° |
| O6 | P4 | O5 | HO5 | 61.8° | 175.4° |
| O6 | P4 | C7 | C8 | 19.5° | 52.4° |
| O6 | P4 | C7 | H71 | 105.8° | 172.5° |
| O6 | P4 | C7 | H72 | 144.7° | 67.6° |
| O5 | P4 | C7 | C8 | 109.6° | 67.6° |
| O5 | P4 | C7 | H71 | 125.1° | 52.5° |
| O5 | P4 | C7 | H72 | 15.6° | 172.4° |
| C7 | P4 | O5 | HO5 | 62.0° | 64.7° |
| P4 | C7 | C8 | H71 | 125.3° | 120.1° |
| P4 | C7 | C8 | H72 | 125.3° | 120.0° |
| P4 | C7 | H71 | H72 | 116.1° | 120.0° |
| P4 | C7 | C8 | C10 | 80.0° | 165.0° |
| P4 | C7 | C8 | C9 | 158.1° | 75.0° |
| P4 | C7 | C8 | H8 | 38.4° | 45.0° |
| C8 | C7 | H71 | H72 | 116.1° | 120.0° |
| C7 | C8 | C10 | C9 | 121.2° | 120.0° |
| C7 | C8 | C10 | H8 | 119.1° | 120.0° |
| C7 | C8 | C9 | H8 | 119.2° | 120.0° |
| C7 | C8 | C10 | O23 | 145.2° | 84.1° |
| C7 | C8 | C10 | N24 | 33.7° | 95.8° |
| C7 | C8 | C9 | C11 | 175.6° | 175.2° |
| C7 | C8 | C9 | H91 | 59.1° | 55.2° |
| C7 | C8 | C9 | H92 | 50.4° | 64.7° |
| H71 | C7 | C8 | C10 | 45.3° | 74.9° |
| H71 | C7 | C8 | C9 | 76.6° | 45.1° |
| H71 | C7 | C8 | H8 | 163.7° | 165.1° |
| H72 | C7 | C8 | C10 | 154.7° | 45.0° |
| H72 | C7 | C8 | C9 | 32.9° | 165.0° |
| H72 | C7 | C8 | H8 | 86.9° | 75.0° |
| C10 | C8 | C9 | H8 | 118.4° | 119.9° |
| C8 | C10 | O23 | N24 | 178.9° | 179.9° |
| C8 | C10 | N24 | C25 | 176.0° | 180.0° |
| C8 | C10 | N24 | H24 | 4.1° | 0.1° |
| C10 | C8 | C9 | C11 | 62.0° | 64.8° |
| C10 | C8 | C9 | H91 | 63.2° | 175.3° |
| C10 | C8 | C9 | H92 | 172.7° | 55.3° |
| C9 | C8 | C10 | O23 | 93.7° | 35.9° |
| C9 | C8 | C10 | N24 | 87.4° | 144.2° |
| C8 | C9 | C11 | H91 | 125.3° | 119.9° |
| C8 | C9 | C11 | H92 | 125.3° | 120.1° |
| C8 | C9 | H91 | H92 | 117.4° | 120.0° |
| C8 | C9 | C11 | C12 | 121.8° | 90.3° |
| C8 | C9 | C11 | C16 | 57.5° | 90.0° |
| H8 | C8 | C10 | O23 | 26.1° | 155.8° |
| H8 | C8 | C10 | N24 | 152.9° | 24.3° |
| H8 | C8 | C9 | C11 | 56.4° | 55.2° |
| H8 | C8 | C9 | H91 | 178.3° | 64.8° |
| H8 | C8 | C9 | H92 | 68.8° | 175.2° |
| O23 | C10 | N24 | C25 | 5.1° | 0.1° |
| O23 | C10 | N24 | H24 | 174.9° | 180.0° |
| C10 | N24 | C25 | H24 | 180.0° | 179.9° |
| C10 | N24 | C25 | C26 | 96.0° | 85.1° |
| C10 | N24 | C25 | C27 | 142.5° | 155.0° |
| C10 | N24 | C25 | H25 | 23.4° | 34.9° |
| N24 | C25 | C26 | C27 | 122.4° | 119.9° |
| N24 | C25 | C26 | H25 | 118.5° | 120.0° |
| N24 | C25 | C27 | H25 | 118.5° | 120.0° |
| N24 | C25 | C26 | H261 | 54.7° | 60.0° |
| N24 | C25 | C26 | H262 | 180.0° | 60.0° |
| N24 | C25 | C26 | H263 | 54.8° | 180.0° |
| N24 | C25 | C27 | O28 | 5.9° | 180.0° |
| N24 | C25 | C27 | O29 | 173.7° | 0.1° |
| H24 | N24 | C25 | C26 | 84.0° | 95.0° |
| H24 | N24 | C25 | C27 | 37.5° | 24.9° |
| H24 | N24 | C25 | H25 | 156.6° | 145.0° |
| C26 | C25 | C27 | H25 | 119.5° | 120.0° |
| C25 | C26 | H261 | H262 | 124.4° | 120.0° |
| C25 | C26 | H261 | H263 | 117.8° | 120.0° |
| C25 | C26 | H262 | H263 | 125.2° | 120.0° |
| C26 | C25 | C27 | O28 | 116.1° | 60.0° |
| C26 | C25 | C27 | O29 | 64.3° | 120.0° |
| C27 | C25 | C26 | H261 | 67.6° | 180.0° |
| C27 | C25 | C26 | H262 | 57.6° | 60.0° |
| C27 | C25 | C26 | H263 | 177.1° | 60.0° |
| C25 | C27 | O28 | O29 | 179.7° | 179.9° |
| C25 | C27 | O28 | H28 | 180.0° | 180.0° |
| H25 | C25 | C26 | H261 | 173.3° | 60.0° |
| H25 | C25 | C26 | H262 | 61.5° | 180.0° |
| H25 | C25 | C26 | H263 | 63.8° | 60.0° |
| H25 | C25 | C27 | O28 | 124.4° | 60.0° |
| H25 | C25 | C27 | O29 | 55.2° | 120.0° |
| H261 | C26 | H262 | H263 | 109.5° | 119.9° |
| O29 | C27 | O28 | H28 | 0.4° | 0.1° |
| C11 | C9 | H91 | H92 | 117.4° | 120.0° |
| C9 | C11 | C12 | C16 | 179.4° | 179.7° |
| C9 | C11 | C12 | C13 | 179.2° | 180.0° |
| C9 | C11 | C12 | H12 | 0.8° | 0.1° |
| C9 | C11 | C16 | C15 | 179.0° | 179.8° |
| C9 | C11 | C16 | H16 | 1.0° | 0.3° |
| H91 | C9 | C11 | C12 | 3.5° | 29.7° |
| H91 | C9 | C11 | C16 | 177.2° | 150.1° |
| H92 | C9 | C11 | C12 | 112.9° | 149.7° |
| H92 | C9 | C11 | C16 | 67.7° | 30.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C12 | C11 | C16 | C15 | 0.4° | 0.5° |
| C12 | C11 | C16 | H16 | 179.7° | 180.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.3° |
| C16 | C11 | C12 | H12 | 179.8° | 179.8° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.5° |
| C11 | C16 | C15 | H15 | 179.9° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C12 | C13 | C14 | C17 | 179.1° | 180.0° |
| H12 | C12 | C13 | C14 | 179.7° | 180.0° |
| H12 | C12 | C13 | H13 | 0.3° | 0.1° |
| C13 | C14 | C15 | C17 | 179.6° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.2° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| C13 | C14 | C17 | C18 | 134.9° | 140.3° |
| C13 | C14 | C17 | C22 | 44.9° | 40.0° |
| H13 | C13 | C14 | C15 | 179.5° | 180.0° |
| H13 | C13 | C14 | C17 | 0.9° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C17 | C18 | 44.7° | 39.8° |
| C15 | C14 | C17 | C22 | 135.5° | 140.0° |
| C17 | C14 | C15 | C16 | 179.3° | 179.8° |
| C17 | C14 | C15 | H15 | 0.7° | 0.0° |
| C14 | C17 | C18 | C22 | 179.8° | 179.8° |
| C14 | C17 | C18 | C19 | 179.8° | 180.0° |
| C14 | C17 | C18 | H18 | 0.2° | 0.1° |
| C14 | C17 | C22 | C21 | 180.0° | 179.6° |
| C14 | C17 | C22 | H22 | 0.0° | 0.3° |
| H15 | C15 | C16 | H16 | 0.1° | 0.2° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C18 | C17 | C22 | C21 | 0.2° | 0.6° |
| C18 | C17 | C22 | H22 | 179.8° | 179.9° |
| C22 | C17 | C18 | C19 | 0.0° | 0.2° |
| C22 | C17 | C18 | H18 | 180.0° | 179.7° |
| C17 | C22 | C21 | C20 | 0.2° | 0.7° |
| C17 | C22 | C21 | H22 | 180.0° | 179.3° |
| C17 | C22 | C21 | H21 | 179.8° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| H18 | C18 | C19 | C20 | 179.8° | 180.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.4° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| H19 | C19 | C20 | C21 | 179.9° | 179.9° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.6° |
| C20 | C21 | C22 | H22 | 179.8° | 180.0° |
| H20 | C20 | C21 | C22 | 179.9° | 179.7° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| H21 | C21 | C22 | H22 | 0.2° | 0.4° |
