TIT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | doub | 1.38Å | 1.44Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.43Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.42Å | |
| C23 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.38Å | 1.43Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | BR | sing | 1.89Å | 1.51Å | |
| C26 | C27 | doub | 1.38Å | 1.43Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C21 | O07 | sing | 1.43Å | 1.40Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C20 | O07 | sing | 1.43Å | 1.39Å | |
| C20 | C08 | sing | 1.53Å | 1.44Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C08 | C07 | sing | 1.53Å | 1.45Å | |
| C08 | N04 | sing | 1.47Å | 1.36Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C07 | C06 | sing | 1.53Å | 1.44Å | |
| C07 | O04 | sing | 1.43Å | 1.37Å | |
| C07 | H07 | sing | 1.09Å | 1.10Å | |
| C06 | C05 | sing | 1.51Å | 1.41Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C05 | O03 | doub | 1.21Å | 1.36Å | |
| C05 | N03 | sing | 1.35Å | 1.36Å | |
| O04 | HA | sing | 0.97Å | 0.95Å | |
| N01 | C01 | sing | 1.35Å | 1.34Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N04 | C09 | sing | 1.35Å | 1.35Å | |
| N04 | H04 | sing | 0.97Å | 1.00Å | |
| N02 | C02 | sing | 1.47Å | 1.36Å | |
| N02 | C03 | sing | 1.35Å | 1.34Å | |
| N02 | H02 | sing | 0.97Å | 1.00Å | |
| C02 | C29 | sing | 1.53Å | 1.39Å | |
| C02 | C01 | sing | 1.51Å | 1.40Å | |
| C02 | HB | sing | 1.09Å | 1.10Å | |
| C29 | C30 | sing | 1.53Å | 1.40Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.53Å | 1.39Å | |
| C30 | C32 | sing | 1.53Å | 1.41Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C01 | O01 | doub | 1.21Å | 1.38Å | |
| N03 | C04 | sing | 1.47Å | 1.36Å | |
| N03 | H03 | sing | 0.97Å | 1.00Å | |
| C04 | C28 | sing | 1.53Å | 1.41Å | |
| C04 | C03 | sing | 1.51Å | 1.41Å | |
| C04 | HC | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C03 | O02 | doub | 1.21Å | 1.37Å | |
| N05 | C10 | sing | 1.47Å | 1.36Å | |
| N05 | C11 | sing | 1.35Å | 1.36Å | |
| N05 | H05 | sing | 0.97Å | 1.00Å | |
| C10 | C17 | sing | 1.53Å | 1.46Å | |
| C10 | C09 | sing | 1.51Å | 1.42Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.40Å | |
| C17 | C19 | sing | 1.53Å | 1.40Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C09 | O05 | doub | 1.21Å | 1.36Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.41Å | |
| C12 | N06 | sing | 1.33Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | N06 | doub | 1.32Å | 1.37Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.39Å | 1.36Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | O06 | doub | 1.21Å | 1.37Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C27 | 118.9° | 120.0° |
| C23 | C22 | C21 | 121.4° | 120.0° |
| C22 | C23 | C24 | 120.4° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C27 | C22 | C21 | 119.6° | 120.0° |
| C22 | C27 | C26 | 121.0° | 120.0° |
| C22 | C27 | H27 | 119.5° | 120.0° |
| C22 | C21 | O07 | 113.2° | 109.4° |
| C22 | C21 | H211 | 107.4° | 109.4° |
| C22 | C21 | H212 | 108.2° | 109.5° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C23 | C24 | H24 | 119.9° | 120.0° |
| C25 | C24 | H24 | 119.9° | 120.0° |
| C24 | C25 | C26 | 119.9° | 119.9° |
| C24 | C25 | BR | 120.1° | 120.0° |
| C26 | C25 | BR | 119.9° | 120.0° |
| C25 | C26 | C27 | 119.5° | 120.0° |
| C25 | C26 | H26 | 120.2° | 120.0° |
| C27 | C26 | H26 | 120.2° | 120.0° |
| C26 | C27 | H27 | 119.5° | 120.0° |
| O07 | C21 | H211 | 107.4° | 109.5° |
| O07 | C21 | H212 | 108.3° | 109.5° |
| C21 | O07 | C20 | 121.5° | 106.8° |
| H211 | C21 | H212 | 112.4° | 109.5° |
| O07 | C20 | C08 | 111.0° | 109.5° |
| O07 | C20 | H201 | 108.6° | 109.5° |
| O07 | C20 | H202 | 109.0° | 109.4° |
| C08 | C20 | H201 | 108.6° | 109.4° |
| C08 | C20 | H202 | 108.9° | 109.5° |
| C20 | C08 | C07 | 111.2° | 109.5° |
| C20 | C08 | N04 | 109.5° | 109.4° |
| C20 | C08 | H08 | 109.1° | 109.5° |
| H201 | C20 | H202 | 110.7° | 109.5° |
| C07 | C08 | N04 | 111.9° | 109.5° |
| C07 | C08 | H08 | 106.6° | 109.5° |
| C08 | C07 | C06 | 112.7° | 109.4° |
| C08 | C07 | O04 | 109.6° | 109.5° |
| C08 | C07 | H07 | 106.5° | 109.4° |
| N04 | C08 | H08 | 108.4° | 109.5° |
| C08 | N04 | C09 | 122.6° | 120.0° |
| C08 | N04 | H04 | 118.7° | 120.0° |
| C06 | C07 | O04 | 107.4° | 109.5° |
| C06 | C07 | H07 | 108.8° | 109.5° |
| C07 | C06 | C05 | 112.6° | 109.5° |
| C07 | C06 | H061 | 107.7° | 109.5° |
| C07 | C06 | H062 | 108.4° | 109.5° |
| O04 | C07 | H07 | 111.9° | 109.5° |
| C07 | O04 | HA | 109.5° | 106.8° |
| C05 | C06 | H061 | 107.8° | 109.5° |
| C05 | C06 | H062 | 108.4° | 109.4° |
| C06 | C05 | O03 | 119.0° | 119.9° |
| C06 | C05 | N03 | 120.7° | 120.0° |
| H061 | C06 | H062 | 111.9° | 109.5° |
| O03 | C05 | N03 | 120.3° | 120.1° |
| C05 | N03 | C04 | 123.3° | 120.0° |
| C05 | N03 | H03 | 118.4° | 120.0° |
| C01 | N01 | H011 | 125.2° | 120.1° |
| C01 | N01 | H012 | 109.5° | 120.0° |
| N01 | C01 | C02 | 120.0° | 120.0° |
| N01 | C01 | O01 | 120.0° | 120.0° |
| H011 | N01 | H012 | 125.2° | 120.0° |
| C09 | N04 | H04 | 118.7° | 120.0° |
| N04 | C09 | C10 | 120.2° | 120.0° |
| N04 | C09 | O05 | 120.3° | 120.0° |
| C02 | N02 | C03 | 122.7° | 120.0° |
| C02 | N02 | H02 | 118.6° | 119.9° |
| N02 | C02 | C29 | 110.1° | 109.5° |
| N02 | C02 | C01 | 109.5° | 109.5° |
| N02 | C02 | HB | 109.3° | 109.4° |
| C03 | N02 | H02 | 118.7° | 120.0° |
| N02 | C03 | C04 | 118.8° | 120.0° |
| N02 | C03 | O02 | 120.2° | 120.0° |
| C29 | C02 | C01 | 110.2° | 109.5° |
| C29 | C02 | HB | 108.6° | 109.5° |
| C02 | C29 | C30 | 109.6° | 109.5° |
| C02 | C29 | H291 | 109.4° | 109.5° |
| C02 | C29 | H292 | 109.4° | 109.5° |
| C01 | C02 | HB | 109.1° | 109.4° |
| C02 | C01 | O01 | 120.0° | 120.0° |
| C30 | C29 | H291 | 109.4° | 109.4° |
| C30 | C29 | H292 | 109.5° | 109.4° |
| C29 | C30 | C31 | 109.7° | 109.5° |
| C29 | C30 | C32 | 110.4° | 109.5° |
| C29 | C30 | H30 | 108.8° | 109.4° |
| H291 | C29 | H292 | 109.6° | 109.5° |
| C31 | C30 | C32 | 109.7° | 109.5° |
| C31 | C30 | H30 | 109.5° | 109.4° |
| C30 | C31 | H311 | 109.4° | 109.5° |
| C30 | C31 | H312 | 109.5° | 109.5° |
| C30 | C31 | H313 | 109.5° | 109.4° |
| C32 | C30 | H30 | 108.8° | 109.5° |
| C30 | C32 | H321 | 109.5° | 109.4° |
| C30 | C32 | H322 | 109.5° | 109.5° |
| C30 | C32 | H323 | 109.5° | 109.4° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H311 | C31 | H313 | 109.5° | 109.4° |
| H312 | C31 | H313 | 109.5° | 109.5° |
| H321 | C32 | H322 | 109.5° | 109.5° |
| H321 | C32 | H323 | 109.5° | 109.5° |
| H322 | C32 | H323 | 109.5° | 109.5° |
| C04 | N03 | H03 | 118.4° | 120.0° |
| N03 | C04 | C28 | 110.2° | 109.5° |
| N03 | C04 | C03 | 112.8° | 109.5° |
| N03 | C04 | HC | 106.4° | 109.4° |
| C28 | C04 | C03 | 108.9° | 109.5° |
| C28 | C04 | HC | 110.6° | 109.5° |
| C04 | C28 | H281 | 109.5° | 109.5° |
| C04 | C28 | H282 | 109.5° | 109.5° |
| C04 | C28 | H283 | 109.5° | 109.5° |
| C03 | C04 | HC | 107.8° | 109.5° |
| C04 | C03 | O02 | 121.0° | 120.0° |
| H281 | C28 | H282 | 109.5° | 109.4° |
| H281 | C28 | H283 | 109.5° | 109.5° |
| H282 | C28 | H283 | 109.4° | 109.5° |
| C10 | N05 | C11 | 124.4° | 120.0° |
| C10 | N05 | H05 | 117.8° | 119.9° |
| N05 | C10 | C17 | 111.1° | 109.5° |
| N05 | C10 | C09 | 106.3° | 109.5° |
| N05 | C10 | H10 | 111.0° | 109.5° |
| C11 | N05 | H05 | 117.8° | 120.0° |
| N05 | C11 | C12 | 126.0° | 120.0° |
| N05 | C11 | O06 | 120.6° | 120.0° |
| C17 | C10 | C09 | 111.0° | 109.5° |
| C17 | C10 | H10 | 106.4° | 109.5° |
| C10 | C17 | C18 | 111.8° | 109.5° |
| C10 | C17 | C19 | 112.1° | 109.5° |
| C10 | C17 | H17 | 105.3° | 109.4° |
| C09 | C10 | H10 | 111.1° | 109.5° |
| C10 | C09 | O05 | 119.6° | 120.0° |
| C18 | C17 | C19 | 107.2° | 109.5° |
| C18 | C17 | H17 | 110.4° | 109.4° |
| C17 | C18 | H181 | 109.5° | 109.4° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.5° |
| C19 | C17 | H17 | 110.1° | 109.5° |
| C17 | C19 | H191 | 109.5° | 109.6° |
| C17 | C19 | H192 | 109.5° | 109.5° |
| C17 | C19 | H193 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.4° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.4° |
| C13 | C12 | C11 | 122.5° | 119.7° |
| C13 | C12 | N06 | 119.4° | 120.6° |
| C12 | C13 | C14 | 119.0° | 119.0° |
| C12 | C13 | H13 | 120.5° | 120.6° |
| C11 | C12 | N06 | 118.1° | 119.7° |
| C12 | C11 | O06 | 111.1° | 120.0° |
| C12 | N06 | C16 | 121.3° | 121.6° |
| C15 | C16 | N06 | 120.2° | 120.9° |
| C15 | C16 | H16 | 119.9° | 119.6° |
| C16 | C15 | C14 | 119.5° | 119.4° |
| C16 | C15 | H15 | 120.3° | 120.3° |
| N06 | C16 | H16 | 119.9° | 119.6° |
| C14 | C15 | H15 | 120.3° | 120.4° |
| C15 | C14 | C13 | 120.6° | 118.5° |
| C15 | C14 | H14 | 119.7° | 120.7° |
| C14 | C13 | H13 | 120.5° | 120.4° |
| C13 | C14 | H14 | 119.7° | 120.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C27 | C21 | 176.9° | 179.8° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | H24 | 180.0° | 179.9° |
| C23 | C22 | C27 | C26 | 0.4° | 0.4° |
| C23 | C22 | C27 | H27 | 179.6° | 180.0° |
| C23 | C22 | C21 | O07 | 39.1° | 90.0° |
| C23 | C22 | C21 | H211 | 79.2° | 30.0° |
| C23 | C22 | C21 | H212 | 159.2° | 150.0° |
| C27 | C22 | C23 | C24 | 0.4° | 0.2° |
| C27 | C22 | C23 | H23 | 179.6° | 179.8° |
| C22 | C27 | C26 | C25 | 0.2° | 0.5° |
| C22 | C27 | C26 | H27 | 180.0° | 179.5° |
| C22 | C27 | C26 | H26 | 179.8° | 179.7° |
| C27 | C22 | C21 | O07 | 144.0° | 90.2° |
| C27 | C22 | C21 | H211 | 97.6° | 149.8° |
| C27 | C22 | C21 | H212 | 24.0° | 29.8° |
| C21 | C22 | C23 | C24 | 176.5° | 180.0° |
| C21 | C22 | C23 | H23 | 3.5° | 0.0° |
| C21 | C22 | C27 | C26 | 176.5° | 179.7° |
| C21 | C22 | C27 | H27 | 3.5° | 0.2° |
| C22 | C21 | O07 | H211 | 118.4° | 119.9° |
| C22 | C21 | O07 | H212 | 120.0° | 120.0° |
| C22 | C21 | H211 | H212 | 119.0° | 120.0° |
| C22 | C21 | O07 | C20 | 175.0° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.2° | 0.1° |
| C23 | C24 | C25 | BR | 179.7° | 180.0° |
| H23 | C23 | C24 | C25 | 179.9° | 180.0° |
| H23 | C23 | C24 | H24 | 0.1° | 0.0° |
| C24 | C25 | C26 | BR | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.3° |
| C24 | C25 | C26 | H26 | 179.9° | 179.9° |
| H24 | C24 | C25 | C26 | 179.8° | 180.0° |
| H24 | C24 | C25 | BR | 0.3° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C25 | C26 | C27 | H27 | 179.8° | 180.0° |
| BR | C25 | C26 | C27 | 179.8° | 179.7° |
| BR | C25 | C26 | H26 | 0.2° | 0.0° |
| H26 | C26 | C27 | H27 | 0.2° | 0.2° |
| O07 | C21 | H211 | H212 | 119.0° | 120.0° |
| C21 | O07 | C20 | C08 | 121.8° | 180.0° |
| C21 | O07 | C20 | H201 | 2.5° | 60.0° |
| C21 | O07 | C20 | H202 | 118.2° | 60.0° |
| H211 | C21 | O07 | C20 | 56.6° | 60.0° |
| H212 | C21 | O07 | C20 | 65.0° | 60.0° |
| O07 | C20 | C08 | H201 | 119.4° | 120.0° |
| O07 | C20 | C08 | H202 | 120.0° | 120.0° |
| O07 | C20 | H201 | H202 | 119.6° | 120.0° |
| O07 | C20 | C08 | C07 | 156.8° | 55.0° |
| O07 | C20 | C08 | N04 | 78.9° | 65.0° |
| O07 | C20 | C08 | H08 | 39.5° | 175.0° |
| C08 | C20 | H201 | H202 | 119.6° | 120.0° |
| C20 | C08 | C07 | N04 | 122.9° | 119.9° |
| C20 | C08 | C07 | H08 | 118.8° | 120.0° |
| C20 | C08 | N04 | H08 | 118.9° | 120.0° |
| C20 | C08 | C07 | C06 | 170.0° | 180.0° |
| C20 | C08 | C07 | O04 | 70.4° | 59.9° |
| C20 | C08 | C07 | H07 | 50.8° | 60.0° |
| C20 | C08 | N04 | C09 | 107.6° | 85.0° |
| C20 | C08 | N04 | H04 | 72.4° | 95.1° |
| H201 | C20 | C08 | C07 | 83.8° | 65.0° |
| H201 | C20 | C08 | N04 | 40.4° | 175.0° |
| H201 | C20 | C08 | H08 | 158.9° | 55.0° |
| H202 | C20 | C08 | C07 | 36.8° | 175.0° |
| H202 | C20 | C08 | N04 | 161.1° | 55.0° |
| H202 | C20 | C08 | H08 | 80.5° | 65.0° |
| C07 | C08 | N04 | H08 | 117.3° | 120.0° |
| C08 | C07 | C06 | O04 | 120.8° | 120.0° |
| C08 | C07 | C06 | H07 | 117.9° | 120.0° |
| C08 | C07 | O04 | H07 | 117.9° | 119.9° |
| C08 | C07 | C06 | C05 | 84.6° | 175.0° |
| C08 | C07 | C06 | H061 | 34.1° | 55.0° |
| C08 | C07 | C06 | H062 | 155.4° | 65.0° |
| C08 | C07 | O04 | HA | 72.2° | 60.0° |
| C07 | C08 | N04 | C09 | 128.5° | 155.0° |
| C07 | C08 | N04 | H04 | 51.4° | 24.9° |
| N04 | C08 | C07 | C06 | 67.1° | 60.0° |
| N04 | C08 | C07 | O04 | 52.5° | 60.0° |
| N04 | C08 | C07 | H07 | 173.7° | 180.0° |
| C08 | N04 | C09 | H04 | 180.0° | 179.9° |
| C08 | N04 | C09 | C10 | 179.3° | 179.0° |
| C08 | N04 | C09 | O05 | 0.2° | 0.9° |
| H08 | C08 | C07 | C06 | 51.2° | 60.0° |
| H08 | C08 | C07 | O04 | 170.8° | 180.0° |
| H08 | C08 | C07 | H07 | 68.0° | 60.0° |
| H08 | C08 | N04 | C09 | 11.3° | 34.9° |
| H08 | C08 | N04 | H04 | 168.7° | 145.0° |
| C06 | C07 | O04 | H07 | 119.3° | 120.1° |
| C07 | C06 | C05 | H061 | 118.7° | 120.0° |
| C07 | C06 | C05 | H062 | 120.0° | 120.0° |
| C07 | C06 | H061 | H062 | 119.1° | 120.1° |
| C07 | C06 | C05 | O03 | 96.4° | 0.0° |
| C07 | C06 | C05 | N03 | 85.7° | 180.0° |
| C06 | C07 | O04 | HA | 165.0° | 60.0° |
| O04 | C07 | C06 | C05 | 154.5° | 65.0° |
| O04 | C07 | C06 | H061 | 86.8° | 175.0° |
| O04 | C07 | C06 | H062 | 34.6° | 55.0° |
| H07 | C07 | C06 | C05 | 33.2° | 55.0° |
| H07 | C07 | C06 | H061 | 151.9° | 65.0° |
| H07 | C07 | C06 | H062 | 86.7° | 175.0° |
| H07 | C07 | O04 | HA | 45.8° | 180.0° |
| C05 | C06 | H061 | H062 | 119.2° | 119.9° |
| C06 | C05 | O03 | N03 | 177.9° | 179.9° |
| C06 | C05 | N03 | C04 | 178.4° | 180.0° |
| C06 | C05 | N03 | H03 | 1.6° | 0.1° |
| H061 | C06 | C05 | O03 | 22.2° | 120.0° |
| H061 | C06 | C05 | N03 | 155.6° | 59.9° |
| H062 | C06 | C05 | O03 | 143.6° | 120.1° |
| H062 | C06 | C05 | N03 | 34.3° | 60.0° |
| O03 | C05 | N03 | C04 | 0.6° | 0.0° |
| O03 | C05 | N03 | H03 | 179.4° | 180.0° |
| C05 | N03 | C04 | H03 | 180.0° | 179.9° |
| C05 | N03 | C04 | C28 | 160.2° | 84.9° |
| C05 | N03 | C04 | C03 | 77.8° | 155.0° |
| C05 | N03 | C04 | HC | 40.3° | 35.0° |
| C01 | N01 | H011 | H012 | 180.0° | 180.0° |
| N01 | C01 | C02 | N02 | 149.4° | 180.0° |
| N01 | C01 | C02 | C29 | 89.3° | 60.0° |
| N01 | C01 | C02 | O01 | 179.8° | 179.9° |
| N01 | C01 | C02 | HB | 29.8° | 60.0° |
| H011 | N01 | C01 | C02 | 180.0° | 0.1° |
| H011 | N01 | C01 | O01 | 0.2° | 180.0° |
| H012 | N01 | C01 | C02 | 0.0° | 180.0° |
| H012 | N01 | C01 | O01 | 179.8° | 0.0° |
| N04 | C09 | C10 | N05 | 124.3° | 152.4° |
| N04 | C09 | C10 | C17 | 114.7° | 87.6° |
| N04 | C09 | C10 | O05 | 179.5° | 180.0° |
| N04 | C09 | C10 | H10 | 3.5° | 32.4° |
| H04 | N04 | C09 | C10 | 0.7° | 1.1° |
| H04 | N04 | C09 | O05 | 179.8° | 179.0° |
| C02 | N02 | C03 | H02 | 180.0° | 180.0° |
| N02 | C02 | C29 | C01 | 120.9° | 120.0° |
| N02 | C02 | C29 | HB | 119.6° | 120.0° |
| N02 | C02 | C01 | HB | 119.6° | 119.9° |
| N02 | C02 | C29 | C30 | 111.0° | 65.0° |
| N02 | C02 | C29 | H291 | 129.1° | 175.0° |
| N02 | C02 | C29 | H292 | 9.0° | 55.0° |
| N02 | C02 | C01 | O01 | 30.4° | 0.1° |
| C02 | N02 | C03 | C04 | 177.4° | 180.0° |
| C02 | N02 | C03 | O02 | 0.7° | 0.1° |
| C03 | N02 | C02 | C29 | 140.9° | 155.0° |
| C03 | N02 | C02 | C01 | 97.7° | 84.9° |
| C03 | N02 | C02 | HB | 21.8° | 35.0° |
| N02 | C03 | C04 | N03 | 154.7° | 180.0° |
| N02 | C03 | C04 | C28 | 82.5° | 60.0° |
| N02 | C03 | C04 | O02 | 178.1° | 179.9° |
| N02 | C03 | C04 | HC | 37.5° | 60.0° |
| H02 | N02 | C02 | C29 | 39.1° | 25.0° |
| H02 | N02 | C02 | C01 | 82.2° | 95.0° |
| H02 | N02 | C02 | HB | 158.2° | 145.0° |
| H02 | N02 | C03 | C04 | 2.6° | 0.0° |
| H02 | N02 | C03 | O02 | 179.3° | 180.0° |
| C29 | C02 | C01 | HB | 119.1° | 120.0° |
| C02 | C29 | C30 | H291 | 119.9° | 120.0° |
| C02 | C29 | C30 | H292 | 120.0° | 120.0° |
| C02 | C29 | H291 | H292 | 120.0° | 120.0° |
| C02 | C29 | C30 | C31 | 126.4° | 174.9° |
| C02 | C29 | C30 | C32 | 112.7° | 65.0° |
| C02 | C29 | C30 | H30 | 6.7° | 55.0° |
| C29 | C02 | C01 | O01 | 90.9° | 120.0° |
| C01 | C02 | C29 | C30 | 128.1° | 175.0° |
| C01 | C02 | C29 | H291 | 8.1° | 55.0° |
| C01 | C02 | C29 | H292 | 111.9° | 65.0° |
| HB | C02 | C29 | C30 | 8.6° | 55.0° |
| HB | C02 | C29 | H291 | 111.4° | 65.0° |
| HB | C02 | C29 | H292 | 128.6° | 175.0° |
| HB | C02 | C01 | O01 | 150.0° | 120.0° |
| C30 | C29 | H291 | H292 | 120.0° | 119.9° |
| C29 | C30 | C31 | C32 | 121.4° | 120.1° |
| C29 | C30 | C31 | H30 | 119.3° | 119.9° |
| C29 | C30 | C32 | H30 | 119.3° | 119.9° |
| C29 | C30 | C31 | H311 | 84.9° | 180.0° |
| C29 | C30 | C31 | H312 | 155.2° | 59.9° |
| C29 | C30 | C31 | H313 | 35.2° | 60.1° |
| C29 | C30 | C32 | H321 | 28.4° | 60.0° |
| C29 | C30 | C32 | H322 | 148.4° | 59.9° |
| C29 | C30 | C32 | H323 | 91.6° | 180.0° |
| H291 | C29 | C30 | C31 | 113.7° | 65.0° |
| H291 | C29 | C30 | C32 | 7.3° | 55.1° |
| H291 | C29 | C30 | H30 | 126.6° | 175.0° |
| H292 | C29 | C30 | C31 | 6.4° | 54.9° |
| H292 | C29 | C30 | C32 | 127.3° | 175.0° |
| H292 | C29 | C30 | H30 | 113.3° | 65.0° |
| C31 | C30 | C32 | H30 | 119.7° | 120.0° |
| C30 | C31 | H311 | H312 | 120.0° | 120.1° |
| C30 | C31 | H311 | H313 | 120.0° | 119.9° |
| C30 | C31 | H312 | H313 | 120.0° | 120.0° |
| C31 | C30 | C32 | H321 | 92.6° | 60.0° |
| C31 | C30 | C32 | H322 | 27.4° | 180.0° |
| C31 | C30 | C32 | H323 | 147.4° | 60.0° |
| C32 | C30 | C31 | H311 | 153.8° | 59.9° |
| C32 | C30 | C31 | H312 | 33.8° | 180.0° |
| C32 | C30 | C31 | H313 | 86.2° | 60.0° |
| C30 | C32 | H321 | H322 | 120.0° | 120.0° |
| C30 | C32 | H321 | H323 | 120.0° | 119.9° |
| C30 | C32 | H322 | H323 | 120.0° | 120.0° |
| H30 | C30 | C31 | H311 | 34.4° | 60.1° |
| H30 | C30 | C31 | H312 | 85.5° | 60.0° |
| H30 | C30 | C31 | H313 | 154.5° | 180.0° |
| H30 | C30 | C32 | H321 | 147.6° | 180.0° |
| H30 | C30 | C32 | H322 | 92.3° | 60.0° |
| H30 | C30 | C32 | H323 | 27.7° | 60.0° |
| H311 | C31 | H312 | H313 | 120.0° | 119.9° |
| H321 | C32 | H322 | H323 | 120.0° | 120.1° |
| N03 | C04 | C28 | C03 | 124.3° | 120.0° |
| N03 | C04 | C28 | HC | 117.4° | 119.9° |
| N03 | C04 | C03 | HC | 117.2° | 120.0° |
| N03 | C04 | C28 | H281 | 131.1° | 60.1° |
| N03 | C04 | C28 | H282 | 11.1° | 180.0° |
| N03 | C04 | C28 | H283 | 108.9° | 60.0° |
| N03 | C04 | C03 | O02 | 27.2° | 0.0° |
| H03 | N03 | C04 | C28 | 19.8° | 95.0° |
| H03 | N03 | C04 | C03 | 102.2° | 25.0° |
| H03 | N03 | C04 | HC | 139.7° | 145.0° |
| C28 | C04 | C03 | HC | 120.0° | 120.0° |
| C04 | C28 | H281 | H282 | 120.0° | 120.0° |
| C04 | C28 | H281 | H283 | 120.0° | 120.0° |
| C04 | C28 | H282 | H283 | 120.0° | 120.1° |
| C28 | C04 | C03 | O02 | 95.6° | 120.0° |
| C03 | C04 | C28 | H281 | 6.8° | 60.0° |
| C03 | C04 | C28 | H282 | 113.2° | 60.0° |
| C03 | C04 | C28 | H283 | 126.8° | 180.0° |
| HC | C04 | C28 | H281 | 111.5° | 180.0° |
| HC | C04 | C28 | H282 | 128.5° | 60.1° |
| HC | C04 | C28 | H283 | 8.5° | 60.0° |
| HC | C04 | C03 | O02 | 144.4° | 120.0° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
| C10 | N05 | C11 | H05 | 180.0° | 180.0° |
| N05 | C10 | C17 | C09 | 118.1° | 120.0° |
| N05 | C10 | C17 | H10 | 120.9° | 120.0° |
| N05 | C10 | C09 | H10 | 120.9° | 120.0° |
| N05 | C10 | C17 | C18 | 173.6° | 65.1° |
| N05 | C10 | C17 | C19 | 53.3° | 174.8° |
| N05 | C10 | C17 | H17 | 66.5° | 54.9° |
| N05 | C10 | C09 | O05 | 55.2° | 27.6° |
| C10 | N05 | C11 | C12 | 160.5° | 180.0° |
| C10 | N05 | C11 | O06 | 0.7° | 0.0° |
| C11 | N05 | C10 | C17 | 125.1° | 85.0° |
| C11 | N05 | C10 | C09 | 114.0° | 155.0° |
| C11 | N05 | C10 | H10 | 6.9° | 35.0° |
| N05 | C11 | C12 | C13 | 161.1° | 180.0° |
| N05 | C11 | C12 | O06 | 162.7° | 180.0° |
| N05 | C11 | C12 | N06 | 17.4° | 0.3° |
| H05 | N05 | C10 | C17 | 55.0° | 95.0° |
| H05 | N05 | C10 | C09 | 65.9° | 25.0° |
| H05 | N05 | C10 | H10 | 173.1° | 145.0° |
| H05 | N05 | C11 | C12 | 19.4° | 0.0° |
| H05 | N05 | C11 | O06 | 179.4° | 180.0° |
| C17 | C10 | C09 | H10 | 118.1° | 120.0° |
| C10 | C17 | C18 | C19 | 123.2° | 120.1° |
| C10 | C17 | C18 | H17 | 116.9° | 119.9° |
| C10 | C17 | C19 | H17 | 116.9° | 120.0° |
| C10 | C17 | C18 | H181 | 19.0° | 60.1° |
| C10 | C17 | C18 | H182 | 139.0° | 180.0° |
| C10 | C17 | C18 | H183 | 101.0° | 60.0° |
| C10 | C17 | C19 | H191 | 79.8° | 54.1° |
| C10 | C17 | C19 | H192 | 160.2° | 174.2° |
| C10 | C17 | C19 | H193 | 40.2° | 65.9° |
| C17 | C10 | C09 | O05 | 65.8° | 92.5° |
| C09 | C10 | C17 | C18 | 68.2° | 55.0° |
| C09 | C10 | C17 | C19 | 171.4° | 65.1° |
| C09 | C10 | C17 | H17 | 51.7° | 174.9° |
| H10 | C10 | C17 | C18 | 52.7° | 174.9° |
| H10 | C10 | C17 | C19 | 67.7° | 54.8° |
| H10 | C10 | C17 | H17 | 172.6° | 65.1° |
| H10 | C10 | C09 | O05 | 176.1° | 147.6° |
| C18 | C17 | C19 | H17 | 120.1° | 120.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.1° |
| C18 | C17 | C19 | H191 | 43.2° | 174.2° |
| C18 | C17 | C19 | H192 | 76.8° | 65.8° |
| C18 | C17 | C19 | H193 | 163.2° | 54.2° |
| C19 | C17 | C18 | H181 | 142.2° | 60.0° |
| C19 | C17 | C18 | H182 | 97.7° | 60.0° |
| C19 | C17 | C18 | H183 | 22.3° | 180.0° |
| C17 | C19 | H191 | H192 | 120.0° | 120.1° |
| C17 | C19 | H191 | H193 | 120.0° | 120.0° |
| C17 | C19 | H192 | H193 | 120.0° | 120.0° |
| H17 | C17 | C18 | H181 | 97.8° | 180.0° |
| H17 | C17 | C18 | H182 | 22.2° | 60.0° |
| H17 | C17 | C18 | H183 | 142.2° | 60.0° |
| H17 | C17 | C19 | H191 | 163.3° | 65.8° |
| H17 | C17 | C19 | H192 | 43.3° | 54.2° |
| H17 | C17 | C19 | H193 | 76.7° | 174.2° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 119.9° |
| C13 | C12 | C11 | N06 | 178.5° | 179.7° |
| C13 | C12 | N06 | C16 | 0.3° | 0.5° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.8° | 179.9° |
| C13 | C12 | C11 | O06 | 1.6° | 0.0° |
| C11 | C12 | N06 | C16 | 178.2° | 179.7° |
| C11 | C12 | C13 | C14 | 178.2° | 180.0° |
| C11 | C12 | C13 | H13 | 1.9° | 0.0° |
| C12 | N06 | C16 | C15 | 0.2° | 0.5° |
| C12 | N06 | C16 | H16 | 179.8° | 179.7° |
| N06 | C12 | C13 | C14 | 0.3° | 0.2° |
| N06 | C12 | C13 | H13 | 179.7° | 179.8° |
| N06 | C12 | C11 | O06 | 179.9° | 179.7° |
| C15 | C16 | N06 | H16 | 180.0° | 179.7° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C16 | C15 | C14 | H14 | 179.8° | 179.9° |
| N06 | C16 | C15 | C14 | 0.1° | 0.2° |
| N06 | C16 | C15 | H15 | 179.9° | 179.8° |
| H16 | C16 | C15 | C14 | 179.9° | 180.0° |
| H16 | C16 | C15 | H15 | 0.1° | 0.1° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | H13 | 179.7° | 180.0° |
| H15 | C15 | C14 | C13 | 179.9° | 179.9° |
| H15 | C15 | C14 | H14 | 0.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.2° | 0.1° |
