TR8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.35Å | 0.71Å | |
| N01 | C22 | sing | 1.46Å | 0.82Å | |
| N01 | C24 | sing | 1.47Å | 0.86Å | |
| C02 | C03 | sing | 1.51Å | 0.91Å | |
| C02 | O46 | doub | 1.21Å | 0.77Å | |
| C03 | N04 | sing | 1.47Å | 0.82Å | |
| C03 | C42 | sing | 1.53Å | 0.82Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| N04 | C05 | sing | 1.36Å | 0.82Å | |
| N04 | H04 | sing | 0.97Å | 1.00Å | |
| C05 | O06 | sing | 1.35Å | 0.82Å | |
| C05 | O41 | doub | 1.22Å | 0.83Å | |
| O06 | C07 | sing | 1.45Å | 0.83Å | |
| C07 | C08 | sing | 1.53Å | 0.82Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | C09 | sing | 1.53Å | 0.82Å | |
| C08 | C10 | sing | 1.53Å | 0.83Å | |
| C08 | C11 | sing | 1.53Å | 0.83Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H093 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 0.82Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 0.83Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 0.82Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 0.83Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.49Å | 0.82Å | |
| C15 | C40 | doub | 1.35Å | 0.82Å | |
| C16 | C17 | sing | 1.52Å | 0.83Å | |
| C16 | C37 | sing | 1.56Å | 0.70Å | |
| C17 | N18 | sing | 1.48Å | 0.82Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| N18 | C19 | sing | 1.35Å | 0.82Å | |
| N18 | C36 | sing | 1.48Å | 0.83Å | |
| C19 | O20 | sing | 1.35Å | 0.83Å | |
| C19 | O35 | doub | 1.22Å | 0.83Å | |
| O20 | C21 | sing | 1.45Å | 0.82Å | |
| C21 | C22 | sing | 1.54Å | 0.83Å | |
| C21 | C23 | sing | 1.54Å | 0.83Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.54Å | 0.82Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.51Å | 0.83Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | N26 | sing | 1.35Å | 0.83Å | |
| C25 | O34 | doub | 1.21Å | 0.82Å | |
| N26 | C27 | sing | 1.46Å | 0.83Å | |
| N26 | H26 | sing | 0.97Å | 1.00Å | |
| C27 | B28 | sing | 1.60Å | 0.83Å | |
| C27 | C31 | sing | 1.53Å | 0.83Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| B28 | O29 | sing | 1.37Å | 0.82Å | |
| B28 | O30 | sing | 1.37Å | 0.83Å | |
| B28 | OXT | sing | 1.37Å | 0.82Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å | |
| O30 | H30 | sing | 0.97Å | 0.95Å | |
| C31 | C32 | sing | 1.53Å | 0.83Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | O33 | sing | 1.43Å | 0.83Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| O33 | H33 | sing | 0.97Å | 0.95Å | |
| C36 | C37 | sing | 1.52Å | 0.83Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.50Å | 0.82Å | |
| C38 | C39 | doub | 1.35Å | 0.83Å | |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | sing | 1.47Å | 0.83Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C42 | C43 | sing | 1.53Å | 0.83Å | |
| C42 | C44 | sing | 1.53Å | 0.86Å | |
| C42 | C45 | sing | 1.53Å | 0.82Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H433 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å | |
| C44 | H443 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C45 | H453 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C16 | H49 | sing | 1.09Å | 1.10Å | |
| C17 | H50 | sing | 1.09Å | 1.10Å | |
| C36 | H51 | sing | 1.09Å | 1.10Å | |
| C37 | H52 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | C22 | 122.4° | 125.9° |
| C02 | N01 | C24 | 141.5° | 125.2° |
| N01 | C02 | C03 | 122.8° | 120.3° |
| N01 | C02 | O46 | 102.8° | 119.9° |
| C22 | N01 | C24 | 96.0° | 108.9° |
| N01 | C22 | C21 | 120.1° | 107.8° |
| N01 | C22 | H221 | 106.1° | 109.8° |
| N01 | C22 | H222 | 106.1° | 109.9° |
| N01 | C24 | C23 | 114.0° | 106.5° |
| N01 | C24 | C25 | 123.0° | 110.0° |
| N01 | C24 | H24 | 123.2° | 110.0° |
| C03 | C02 | O46 | 134.4° | 119.8° |
| C02 | C03 | N04 | 125.3° | 109.0° |
| C02 | C03 | C42 | 65.2° | 109.5° |
| C02 | C03 | H03 | 116.0° | 109.6° |
| N04 | C03 | C42 | 60.0° | 109.5° |
| N04 | C03 | H03 | 118.7° | 109.6° |
| C03 | N04 | C05 | 120.0° | 116.5° |
| C03 | N04 | H04 | 120.0° | 121.8° |
| C42 | C03 | H03 | 178.8° | 109.6° |
| C03 | C42 | C43 | 180.0° | 109.5° |
| C03 | C42 | C44 | 82.5° | 109.5° |
| C03 | C42 | C45 | 108.0° | 109.5° |
| C05 | N04 | H04 | 120.0° | 121.7° |
| N04 | C05 | O06 | 120.0° | 118.4° |
| N04 | C05 | O41 | 120.0° | 120.8° |
| O06 | C05 | O41 | 120.1° | 120.8° |
| C05 | O06 | C07 | 120.1° | 116.9° |
| O06 | C07 | C08 | 120.1° | 109.4° |
| O06 | C07 | H071 | 106.1° | 109.5° |
| O06 | C07 | H072 | 106.1° | 109.5° |
| C08 | C07 | H071 | 106.1° | 109.4° |
| C08 | C07 | H072 | 106.1° | 109.5° |
| C07 | C08 | C09 | 80.0° | 109.5° |
| C07 | C08 | C10 | 160.0° | 109.5° |
| C07 | C08 | C11 | 120.1° | 109.2° |
| H071 | C07 | H072 | 112.6° | 109.5° |
| C09 | C08 | C10 | 80.0° | 109.5° |
| C09 | C08 | C11 | 159.9° | 109.5° |
| C08 | C09 | H091 | 109.5° | 109.5° |
| C08 | C09 | H092 | 109.5° | 109.5° |
| C08 | C09 | H093 | 109.5° | 109.5° |
| C10 | C08 | C11 | 79.9° | 109.6° |
| C08 | C10 | H101 | 109.5° | 109.5° |
| C08 | C10 | H102 | 109.5° | 109.5° |
| C08 | C10 | H103 | 109.5° | 109.5° |
| C08 | C11 | C12 | 120.1° | 109.4° |
| C08 | C11 | H111 | 106.1° | 109.5° |
| C08 | C11 | H112 | 106.1° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.4° |
| H091 | C09 | H093 | 109.5° | 109.5° |
| H092 | C09 | H093 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| C12 | C11 | H111 | 106.1° | 109.5° |
| C12 | C11 | H112 | 106.1° | 109.4° |
| C11 | C12 | C13 | 120.1° | 109.5° |
| C11 | C12 | H121 | 106.1° | 109.5° |
| C11 | C12 | H122 | 106.1° | 109.5° |
| H111 | C11 | H112 | 112.6° | 109.5° |
| C13 | C12 | H121 | 106.1° | 109.5° |
| C13 | C12 | H122 | 106.1° | 109.4° |
| C12 | C13 | C14 | 120.1° | 109.4° |
| C12 | C13 | H131 | 106.1° | 109.5° |
| C12 | C13 | H132 | 106.1° | 109.5° |
| H121 | C12 | H122 | 112.6° | 109.5° |
| C14 | C13 | H131 | 106.1° | 109.5° |
| C14 | C13 | H132 | 106.1° | 109.5° |
| C13 | C14 | C15 | 120.1° | 109.8° |
| C13 | C14 | H141 | 106.1° | 109.4° |
| C13 | C14 | H142 | 106.1° | 109.4° |
| H131 | C13 | H132 | 112.6° | 109.4° |
| C15 | C14 | H141 | 106.1° | 109.4° |
| C15 | C14 | H142 | 106.1° | 109.4° |
| C14 | C15 | C16 | 120.0° | 122.8° |
| C14 | C15 | C40 | 131.7° | 122.7° |
| H141 | C14 | H142 | 112.6° | 109.4° |
| C16 | C15 | C40 | 108.3° | 114.5° |
| C15 | C16 | C17 | 120.0° | 118.3° |
| C15 | C16 | C37 | 139.8° | 105.9° |
| C15 | C16 | H49 | 39.9° | 110.3° |
| C15 | C40 | C39 | 120.0° | 120.3° |
| C15 | C40 | H40 | 120.0° | 119.9° |
| C17 | C16 | C37 | 100.2° | 101.2° |
| C16 | C17 | N18 | 120.0° | 104.7° |
| C16 | C17 | H17 | 106.1° | 110.4° |
| C17 | C16 | H49 | 159.9° | 110.1° |
| C16 | C17 | H50 | 106.1° | 110.4° |
| C16 | C37 | C36 | 116.1° | 101.1° |
| C16 | C37 | C38 | 111.9° | 106.0° |
| C37 | C16 | H49 | 100.0° | 110.4° |
| C16 | C37 | H52 | 170.8° | 110.6° |
| N18 | C17 | H17 | 106.1° | 110.3° |
| C17 | N18 | C19 | 120.0° | 124.8° |
| C17 | N18 | C36 | 93.4° | 108.9° |
| N18 | C17 | H50 | 106.1° | 110.4° |
| H17 | C17 | H50 | 112.6° | 110.4° |
| C19 | N18 | C36 | 146.6° | 126.4° |
| N18 | C19 | O20 | 120.1° | 118.9° |
| N18 | C19 | O35 | 120.0° | 120.6° |
| N18 | C36 | C37 | 110.3° | 104.9° |
| N18 | C36 | H36 | 109.2° | 110.4° |
| N18 | C36 | H51 | 109.2° | 110.3° |
| O20 | C19 | O35 | 120.0° | 120.6° |
| C19 | O20 | C21 | 120.1° | 117.8° |
| O20 | C21 | C22 | 120.1° | 110.0° |
| O20 | C21 | C23 | 138.0° | 110.5° |
| O20 | C21 | H21 | 38.8° | 110.2° |
| C22 | C21 | C23 | 102.0° | 105.9° |
| C22 | C21 | H21 | 158.9° | 110.1° |
| C21 | C22 | H221 | 106.1° | 109.8° |
| C21 | C22 | H222 | 106.1° | 109.7° |
| C23 | C21 | H21 | 99.2° | 110.0° |
| C21 | C23 | C24 | 108.0° | 105.2° |
| C21 | C23 | H231 | 110.0° | 110.4° |
| C21 | C23 | H232 | 110.0° | 110.3° |
| H221 | C22 | H222 | 112.6° | 109.8° |
| C24 | C23 | H231 | 110.0° | 110.3° |
| C24 | C23 | H232 | 110.0° | 110.2° |
| C23 | C24 | C25 | 123.0° | 110.1° |
| C23 | C24 | H24 | 122.8° | 110.1° |
| H231 | C23 | H232 | 108.9° | 110.4° |
| C25 | C24 | H24 | 0.2° | 110.1° |
| C24 | C25 | N26 | 119.9° | 120.0° |
| C24 | C25 | O34 | 120.0° | 120.1° |
| N26 | C25 | O34 | 120.1° | 119.9° |
| C25 | N26 | C27 | 119.9° | 120.0° |
| C25 | N26 | H26 | 120.0° | 120.0° |
| C27 | N26 | H26 | 120.1° | 120.0° |
| N26 | C27 | B28 | 120.0° | 109.4° |
| N26 | C27 | C31 | 119.9° | 109.5° |
| N26 | C27 | H27 | 163.4° | 109.5° |
| B28 | C27 | C31 | 120.1° | 109.5° |
| B28 | C27 | H27 | 43.4° | 109.5° |
| C27 | B28 | O29 | 179.9° | 109.5° |
| C27 | B28 | O30 | 89.9° | 109.4° |
| C27 | B28 | OXT | 90.0° | 109.5° |
| C31 | C27 | H27 | 76.7° | 109.5° |
| C27 | C31 | C32 | 119.9° | 109.5° |
| C27 | C31 | H311 | 106.1° | 109.5° |
| C27 | C31 | H312 | 106.1° | 109.5° |
| O29 | B28 | O30 | 90.0° | 109.5° |
| O29 | B28 | OXT | 90.1° | 109.5° |
| B28 | O29 | H29 | 109.5° | 114.0° |
| O30 | B28 | OXT | 179.9° | 109.5° |
| B28 | O30 | H30 | 109.5° | 114.0° |
| B28 | OXT | HXT | 109.5° | 114.0° |
| C32 | C31 | H311 | 106.1° | 109.5° |
| C32 | C31 | H312 | 106.1° | 109.5° |
| C31 | C32 | O33 | 119.9° | 109.4° |
| C31 | C32 | H321 | 106.1° | 109.5° |
| C31 | C32 | H322 | 106.1° | 109.4° |
| H311 | C31 | H312 | 112.6° | 109.5° |
| O33 | C32 | H321 | 106.1° | 109.5° |
| O33 | C32 | H322 | 106.1° | 109.5° |
| C32 | O33 | H33 | 109.5° | 114.0° |
| H321 | C32 | H322 | 112.6° | 109.5° |
| C37 | C36 | H36 | 109.2° | 110.4° |
| C36 | C37 | C38 | 132.0° | 118.5° |
| C37 | C36 | H51 | 109.2° | 110.4° |
| C36 | C37 | H52 | 54.7° | 110.1° |
| H36 | C36 | H51 | 109.8° | 110.4° |
| C37 | C38 | C39 | 120.0° | 114.5° |
| C37 | C38 | H38 | 120.0° | 122.7° |
| C38 | C37 | H52 | 77.3° | 109.9° |
| C39 | C38 | H38 | 120.0° | 122.8° |
| C38 | C39 | C40 | 120.0° | 120.8° |
| C38 | C39 | H39 | 120.0° | 119.6° |
| C40 | C39 | H39 | 120.0° | 119.6° |
| C39 | C40 | H40 | 120.0° | 119.8° |
| C43 | C42 | C44 | 97.5° | 109.4° |
| C43 | C42 | C45 | 72.0° | 109.5° |
| C42 | C43 | H431 | 109.5° | 109.4° |
| C42 | C43 | H432 | 109.5° | 109.5° |
| C42 | C43 | H433 | 109.5° | 109.5° |
| C44 | C42 | C45 | 169.5° | 109.4° |
| C42 | C44 | H441 | 109.5° | 109.4° |
| C42 | C44 | H442 | 109.5° | 109.5° |
| C42 | C44 | H443 | 109.5° | 109.5° |
| C42 | C45 | H451 | 109.5° | 109.4° |
| C42 | C45 | H452 | 109.5° | 109.5° |
| C42 | C45 | H453 | 109.5° | 109.5° |
| H431 | C43 | H432 | 109.4° | 109.5° |
| H431 | C43 | H433 | 109.4° | 109.5° |
| H432 | C43 | H433 | 109.5° | 109.5° |
| H441 | C44 | H442 | 109.5° | 109.4° |
| H441 | C44 | H443 | 109.5° | 109.4° |
| H442 | C44 | H443 | 109.5° | 109.5° |
| H451 | C45 | H452 | 109.5° | 109.5° |
| H451 | C45 | H453 | 109.5° | 109.5° |
| H452 | C45 | H453 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | N01 | C22 | C24 | 180.0° | 179.6° |
| N01 | C02 | C03 | O46 | 180.0° | 179.9° |
| N01 | C02 | C03 | N04 | 180.0° | 46.8° |
| N01 | C02 | C03 | C42 | 180.0° | 166.6° |
| N01 | C02 | C03 | H03 | 0.0° | 73.1° |
| C02 | N01 | C22 | C21 | 180.0° | 164.1° |
| C02 | N01 | C22 | H221 | 60.0° | 44.5° |
| C02 | N01 | C22 | H222 | 60.0° | 76.4° |
| C02 | N01 | C24 | C23 | 180.0° | 156.0° |
| C02 | N01 | C24 | C25 | 0.0° | 84.8° |
| C02 | N01 | C24 | H24 | 0.0° | 36.7° |
| C22 | N01 | C02 | C03 | 0.0° | 2.6° |
| C22 | N01 | C02 | O46 | 180.0° | 177.5° |
| N01 | C22 | C21 | O20 | 180.0° | 117.8° |
| N01 | C22 | C21 | H221 | 120.0° | 119.6° |
| N01 | C22 | C21 | H222 | 120.0° | 119.6° |
| N01 | C22 | C21 | C23 | 0.0° | 1.7° |
| N01 | C22 | C21 | H21 | 180.0° | 120.5° |
| N01 | C22 | H221 | H222 | 115.6° | 120.9° |
| C22 | N01 | C24 | C23 | 0.0° | 24.4° |
| C22 | N01 | C24 | C25 | 180.0° | 94.9° |
| C22 | N01 | C24 | H24 | 180.0° | 143.7° |
| C24 | N01 | C02 | C03 | 180.0° | 177.9° |
| C24 | N01 | C02 | O46 | 0.0° | 2.1° |
| C24 | N01 | C22 | C21 | 0.0° | 16.3° |
| N01 | C24 | C23 | C21 | 0.0° | 22.5° |
| C24 | N01 | C22 | H221 | 120.0° | 135.9° |
| C24 | N01 | C22 | H222 | 120.0° | 103.2° |
| N01 | C24 | C23 | C25 | 180.0° | 119.2° |
| N01 | C24 | C23 | H24 | 180.0° | 119.2° |
| N01 | C24 | C23 | H231 | 120.0° | 96.5° |
| N01 | C24 | C23 | H232 | 120.0° | 141.4° |
| N01 | C24 | C25 | H24 | 180.0° | 121.4° |
| N01 | C24 | C25 | N26 | 180.0° | 180.0° |
| N01 | C24 | C25 | O34 | 0.0° | 0.0° |
| C02 | C03 | N04 | C42 | 0.0° | 119.8° |
| C02 | C03 | N04 | H03 | 180.0° | 119.9° |
| C02 | C03 | C42 | H03 | 180.0° | 120.3° |
| C02 | C03 | N04 | C05 | 180.0° | 117.9° |
| C02 | C03 | N04 | H04 | 0.0° | 62.2° |
| C02 | C03 | C42 | C43 | 0.0° | 59.5° |
| C02 | C03 | C42 | C44 | 180.0° | 179.5° |
| C02 | C03 | C42 | C45 | 0.0° | 60.5° |
| O46 | C02 | C03 | N04 | 0.0° | 133.1° |
| O46 | C02 | C03 | C42 | 0.0° | 13.3° |
| O46 | C02 | C03 | H03 | 180.0° | 107.0° |
| N04 | C03 | C42 | H03 | 0.0° | 120.3° |
| C03 | N04 | C05 | H04 | 180.0° | 179.9° |
| C03 | N04 | C05 | O06 | 0.0° | 179.7° |
| C03 | N04 | C05 | O41 | 180.0° | 0.4° |
| N04 | C03 | C42 | C43 | 180.0° | 179.0° |
| N04 | C03 | C42 | C44 | 0.0° | 61.0° |
| N04 | C03 | C42 | C45 | 180.0° | 59.0° |
| C42 | C03 | N04 | C05 | 180.0° | 1.9° |
| C42 | C03 | N04 | H04 | 0.0° | 178.0° |
| C03 | C42 | C43 | C44 | 180.0° | 120.0° |
| C03 | C42 | C43 | C45 | 0.0° | 120.0° |
| C03 | C42 | C44 | C45 | 180.0° | 120.0° |
| C03 | C42 | C43 | H431 | 180.0° | 62.7° |
| C03 | C42 | C43 | H432 | 60.0° | 177.3° |
| C03 | C42 | C43 | H433 | 60.0° | 57.3° |
| C03 | C42 | C44 | H441 | 180.0° | 25.7° |
| C03 | C42 | C44 | H442 | 60.0° | 145.7° |
| C03 | C42 | C44 | H443 | 60.0° | 94.2° |
| C03 | C42 | C45 | H451 | 180.0° | 74.8° |
| C03 | C42 | C45 | H452 | 60.0° | 165.2° |
| C03 | C42 | C45 | H453 | 60.0° | 45.3° |
| H03 | C03 | N04 | C05 | 0.0° | 122.2° |
| H03 | C03 | N04 | H04 | 180.0° | 57.7° |
| H03 | C03 | C42 | C43 | 180.0° | 60.7° |
| H03 | C03 | C42 | C44 | 0.0° | 59.3° |
| H03 | C03 | C42 | C45 | 180.0° | 179.3° |
| N04 | C05 | O06 | O41 | 180.0° | 179.9° |
| N04 | C05 | O06 | C07 | 0.0° | 179.3° |
| H04 | N04 | C05 | O06 | 180.0° | 0.2° |
| H04 | N04 | C05 | O41 | 0.0° | 179.7° |
| C05 | O06 | C07 | C08 | 180.0° | 176.8° |
| C05 | O06 | C07 | H071 | 60.0° | 56.9° |
| C05 | O06 | C07 | H072 | 60.0° | 63.2° |
| O41 | C05 | O06 | C07 | 180.0° | 0.8° |
| O06 | C07 | C08 | H071 | 120.0° | 120.0° |
| O06 | C07 | C08 | H072 | 120.0° | 120.0° |
| O06 | C07 | H071 | H072 | 115.6° | 120.1° |
| O06 | C07 | C08 | C09 | 0.0° | 163.2° |
| O06 | C07 | C08 | C10 | 0.0° | 76.7° |
| O06 | C07 | C08 | C11 | 180.0° | 43.2° |
| C08 | C07 | H071 | H072 | 115.6° | 120.0° |
| C07 | C08 | C09 | C10 | 180.0° | 120.0° |
| C07 | C08 | C09 | C11 | 180.0° | 119.8° |
| C07 | C08 | C10 | C11 | 180.0° | 119.8° |
| C07 | C08 | C09 | H091 | 180.0° | 60.0° |
| C07 | C08 | C09 | H092 | 60.0° | 179.9° |
| C07 | C08 | C09 | H093 | 60.0° | 60.0° |
| C07 | C08 | C10 | H101 | 180.0° | 60.0° |
| C07 | C08 | C10 | H102 | 60.0° | 180.0° |
| C07 | C08 | C10 | H103 | 60.0° | 60.0° |
| C07 | C08 | C11 | C12 | 180.0° | 175.7° |
| C07 | C08 | C11 | H111 | 60.0° | 64.4° |
| C07 | C08 | C11 | H112 | 60.0° | 55.7° |
| H071 | C07 | C08 | C09 | 120.0° | 43.2° |
| H071 | C07 | C08 | C10 | 120.0° | 163.3° |
| H071 | C07 | C08 | C11 | 60.0° | 76.7° |
| H072 | C07 | C08 | C09 | 120.0° | 76.8° |
| H072 | C07 | C08 | C10 | 120.0° | 43.3° |
| H072 | C07 | C08 | C11 | 60.0° | 163.2° |
| C09 | C08 | C10 | C11 | 180.0° | 120.1° |
| C08 | C09 | H091 | H092 | 120.0° | 120.0° |
| C08 | C09 | H091 | H093 | 120.0° | 120.1° |
| C08 | C09 | H092 | H093 | 120.0° | 120.1° |
| C09 | C08 | C10 | H101 | 180.0° | 179.9° |
| C09 | C08 | C10 | H102 | 60.0° | 60.0° |
| C09 | C08 | C10 | H103 | 60.0° | 60.1° |
| C09 | C08 | C11 | C12 | 0.0° | 55.7° |
| C09 | C08 | C11 | H111 | 120.0° | 175.7° |
| C09 | C08 | C11 | H112 | 120.0° | 64.3° |
| C10 | C08 | C09 | H091 | 0.0° | 60.0° |
| C10 | C08 | C09 | H092 | 120.0° | 59.9° |
| C10 | C08 | C09 | H093 | 120.0° | 179.9° |
| C08 | C10 | H101 | H102 | 120.0° | 120.0° |
| C08 | C10 | H101 | H103 | 120.0° | 120.1° |
| C08 | C10 | H102 | H103 | 120.0° | 120.1° |
| C10 | C08 | C11 | C12 | 0.0° | 64.4° |
| C10 | C08 | C11 | H111 | 120.0° | 55.5° |
| C10 | C08 | C11 | H112 | 120.0° | 175.6° |
| C11 | C08 | C09 | H091 | 0.0° | 179.8° |
| C11 | C08 | C09 | H092 | 120.0° | 60.3° |
| C11 | C08 | C09 | H093 | 120.0° | 59.8° |
| C11 | C08 | C10 | H101 | 0.0° | 59.8° |
| C11 | C08 | C10 | H102 | 120.0° | 60.2° |
| C11 | C08 | C10 | H103 | 120.0° | 179.8° |
| C08 | C11 | C12 | H111 | 120.0° | 120.0° |
| C08 | C11 | C12 | H112 | 120.0° | 120.0° |
| C08 | C11 | H111 | H112 | 115.6° | 120.1° |
| C08 | C11 | C12 | C13 | 180.0° | 168.6° |
| C08 | C11 | C12 | H121 | 60.0° | 71.4° |
| C08 | C11 | C12 | H122 | 60.0° | 48.6° |
| H091 | C09 | H092 | H093 | 120.0° | 119.9° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| C12 | C11 | H111 | H112 | 115.6° | 120.0° |
| C11 | C12 | C13 | H121 | 120.0° | 120.0° |
| C11 | C12 | C13 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 115.6° | 120.0° |
| C11 | C12 | C13 | C14 | 180.0° | 95.6° |
| C11 | C12 | C13 | H131 | 60.0° | 24.4° |
| C11 | C12 | C13 | H132 | 60.0° | 144.4° |
| H111 | C11 | C12 | C13 | 60.0° | 48.6° |
| H111 | C11 | C12 | H121 | 180.0° | 168.6° |
| H111 | C11 | C12 | H122 | 60.0° | 71.4° |
| H112 | C11 | C12 | C13 | 60.0° | 71.4° |
| H112 | C11 | C12 | H121 | 60.0° | 48.6° |
| H112 | C11 | C12 | H122 | 180.0° | 168.7° |
| C13 | C12 | H121 | H122 | 115.6° | 120.0° |
| C12 | C13 | C14 | H131 | 120.0° | 120.0° |
| C12 | C13 | C14 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H132 | 115.6° | 120.0° |
| C12 | C13 | C14 | C15 | 180.0° | 175.3° |
| C12 | C13 | C14 | H141 | 60.0° | 64.7° |
| C12 | C13 | C14 | H142 | 60.0° | 55.2° |
| H121 | C12 | C13 | C14 | 60.0° | 144.4° |
| H121 | C12 | C13 | H131 | 180.0° | 95.6° |
| H121 | C12 | C13 | H132 | 60.0° | 24.3° |
| H122 | C12 | C13 | C14 | 60.0° | 24.3° |
| H122 | C12 | C13 | H131 | 60.0° | 144.3° |
| H122 | C12 | C13 | H132 | 180.0° | 95.7° |
| C14 | C13 | H131 | H132 | 115.6° | 120.0° |
| C13 | C14 | C15 | H141 | 120.0° | 120.1° |
| C13 | C14 | C15 | H142 | 120.0° | 120.1° |
| C13 | C14 | H141 | H142 | 115.6° | 119.8° |
| C13 | C14 | C15 | C16 | 0.0° | 72.4° |
| C13 | C14 | C15 | C40 | 180.0° | 106.1° |
| H131 | C13 | C14 | C15 | 60.0° | 55.3° |
| H131 | C13 | C14 | H141 | 180.0° | 175.4° |
| H131 | C13 | C14 | H142 | 60.0° | 64.8° |
| H132 | C13 | C14 | C15 | 60.0° | 64.7° |
| H132 | C13 | C14 | H141 | 60.0° | 55.4° |
| H132 | C13 | C14 | H142 | 180.0° | 175.2° |
| C15 | C14 | H141 | H142 | 115.6° | 119.8° |
| C14 | C15 | C16 | C40 | 180.0° | 178.6° |
| C14 | C15 | C16 | C17 | 0.0° | 21.5° |
| C14 | C15 | C16 | C37 | 180.0° | 134.0° |
| C14 | C15 | C40 | C39 | 180.0° | 178.0° |
| C14 | C15 | C40 | H40 | 0.0° | 2.0° |
| C14 | C15 | C16 | H49 | 180.0° | 106.5° |
| H141 | C14 | C15 | C16 | 120.0° | 167.5° |
| H141 | C14 | C15 | C40 | 60.0° | 14.0° |
| H142 | C14 | C15 | C16 | 120.0° | 47.7° |
| H142 | C14 | C15 | C40 | 60.0° | 133.8° |
| C15 | C16 | C17 | C37 | 180.0° | 115.1° |
| C15 | C16 | C17 | H49 | 0.0° | 128.0° |
| C15 | C16 | C37 | H49 | 0.0° | 119.4° |
| C15 | C16 | C17 | N18 | 180.0° | 150.7° |
| C15 | C16 | C17 | H17 | 60.0° | 31.9° |
| C15 | C16 | C37 | C36 | 180.0° | 167.2° |
| C15 | C16 | C37 | C38 | 0.0° | 68.5° |
| C16 | C15 | C40 | C39 | 0.0° | 3.4° |
| C16 | C15 | C40 | H40 | 180.0° | 176.6° |
| C15 | C16 | C17 | H50 | 60.0° | 90.4° |
| C15 | C16 | C37 | H52 | 180.0° | 50.6° |
| C40 | C15 | C16 | C17 | 180.0° | 159.9° |
| C40 | C15 | C16 | C37 | 0.0° | 47.4° |
| C15 | C40 | C39 | C38 | 0.0° | 23.2° |
| C15 | C40 | C39 | H40 | 180.0° | 180.0° |
| C15 | C40 | C39 | H39 | 180.0° | 156.8° |
| C40 | C15 | C16 | H49 | 0.0° | 72.1° |
| C17 | C16 | C37 | H49 | 180.0° | 116.6° |
| C16 | C17 | N18 | H17 | 120.0° | 118.8° |
| C16 | C17 | N18 | H50 | 120.0° | 118.9° |
| C16 | C17 | H17 | H50 | 115.6° | 122.4° |
| C16 | C17 | N18 | C19 | 180.0° | 165.1° |
| C16 | C17 | N18 | C36 | 0.0° | 14.4° |
| C17 | C16 | C37 | C36 | 0.0° | 43.3° |
| C17 | C16 | C37 | C38 | 180.0° | 167.5° |
| C17 | C16 | C37 | H52 | 0.0° | 73.4° |
| C37 | C16 | C17 | N18 | 0.0° | 35.6° |
| C37 | C16 | C17 | H17 | 120.0° | 83.2° |
| C16 | C37 | C36 | N18 | 0.0° | 35.1° |
| C16 | C37 | C36 | C38 | 180.0° | 115.3° |
| C16 | C37 | C36 | H52 | 180.0° | 117.0° |
| C16 | C37 | C36 | H36 | 120.0° | 154.0° |
| C16 | C37 | C38 | H52 | 180.0° | 119.5° |
| C16 | C37 | C38 | C39 | 0.0° | 45.7° |
| C16 | C37 | C38 | H38 | 180.0° | 134.3° |
| C37 | C16 | C17 | H50 | 120.0° | 154.5° |
| C16 | C37 | C36 | H51 | 120.0° | 83.7° |
| N18 | C17 | H17 | H50 | 115.7° | 122.3° |
| C17 | N18 | C19 | C36 | 180.0° | 179.4° |
| C17 | N18 | C19 | O20 | 0.0° | 4.0° |
| C17 | N18 | C19 | O35 | 180.0° | 176.0° |
| C17 | N18 | C36 | C37 | 0.0° | 13.6° |
| C17 | N18 | C36 | H36 | 120.0° | 132.5° |
| N18 | C17 | C16 | H49 | 180.0° | 81.2° |
| C17 | N18 | C36 | H51 | 120.0° | 105.3° |
| H17 | C17 | N18 | C19 | 60.0° | 76.0° |
| H17 | C17 | N18 | C36 | 120.0° | 104.4° |
| H17 | C17 | C16 | H49 | 60.0° | 160.0° |
| N18 | C19 | O20 | O35 | 180.0° | 180.0° |
| N18 | C19 | O20 | C21 | 180.0° | 172.0° |
| C19 | N18 | C36 | C37 | 180.0° | 166.9° |
| C19 | N18 | C36 | H36 | 60.0° | 48.0° |
| C19 | N18 | C17 | H50 | 60.0° | 46.3° |
| C19 | N18 | C36 | H51 | 60.0° | 74.2° |
| C36 | N18 | C19 | O20 | 180.0° | 175.4° |
| C36 | N18 | C19 | O35 | 0.0° | 4.6° |
| N18 | C36 | C37 | H36 | 120.0° | 118.9° |
| N18 | C36 | C37 | H51 | 120.0° | 118.8° |
| N18 | C36 | H36 | H51 | 119.7° | 122.2° |
| N18 | C36 | C37 | C38 | 180.0° | 150.4° |
| C36 | N18 | C17 | H50 | 120.0° | 133.3° |
| N18 | C36 | C37 | H52 | 180.0° | 81.9° |
| C19 | O20 | C21 | C22 | 180.0° | 146.6° |
| C19 | O20 | C21 | C23 | 0.0° | 96.8° |
| C19 | O20 | C21 | H21 | 0.0° | 25.0° |
| O35 | C19 | O20 | C21 | 0.0° | 8.0° |
| O20 | C21 | C22 | C23 | 180.0° | 119.5° |
| O20 | C21 | C22 | H21 | 0.0° | 121.7° |
| O20 | C21 | C23 | H21 | 0.0° | 121.9° |
| O20 | C21 | C22 | H221 | 60.0° | 1.8° |
| O20 | C21 | C22 | H222 | 60.0° | 122.6° |
| O20 | C21 | C23 | C24 | 180.0° | 131.7° |
| O20 | C21 | C23 | H231 | 60.0° | 12.8° |
| O20 | C21 | C23 | H232 | 60.0° | 109.5° |
| C22 | C21 | C23 | H21 | 180.0° | 118.9° |
| C21 | C22 | H221 | H222 | 115.6° | 120.8° |
| C22 | C21 | C23 | C24 | 0.0° | 12.6° |
| C22 | C21 | C23 | H231 | 120.0° | 106.4° |
| C22 | C21 | C23 | H232 | 120.0° | 131.4° |
| C23 | C21 | C22 | H221 | 120.0° | 121.3° |
| C23 | C21 | C22 | H222 | 120.0° | 117.9° |
| C21 | C23 | C24 | H231 | 120.0° | 119.0° |
| C21 | C23 | C24 | H232 | 120.0° | 118.9° |
| C21 | C23 | H231 | H232 | 120.6° | 122.2° |
| C21 | C23 | C24 | C25 | 180.0° | 96.7° |
| C21 | C23 | C24 | H24 | 180.0° | 141.7° |
| H21 | C21 | C22 | H221 | 60.0° | 119.9° |
| H21 | C21 | C22 | H222 | 60.0° | 0.9° |
| H21 | C21 | C23 | C24 | 180.0° | 106.3° |
| H21 | C21 | C23 | H231 | 60.0° | 134.7° |
| H21 | C21 | C23 | H232 | 60.0° | 12.5° |
| C24 | C23 | H231 | H232 | 120.6° | 122.0° |
| C23 | C24 | C25 | H24 | 0.0° | 121.5° |
| C23 | C24 | C25 | N26 | 0.0° | 63.0° |
| C23 | C24 | C25 | O34 | 180.0° | 117.1° |
| H231 | C23 | C24 | C25 | 60.0° | 144.3° |
| H231 | C23 | C24 | H24 | 60.0° | 22.8° |
| H232 | C23 | C24 | C25 | 60.0° | 22.1° |
| H232 | C23 | C24 | H24 | 60.0° | 99.4° |
| C24 | C25 | N26 | O34 | 180.0° | 179.9° |
| C24 | C25 | N26 | C27 | 180.0° | 178.2° |
| C24 | C25 | N26 | H26 | 0.0° | 1.9° |
| H24 | C24 | C25 | N26 | 0.0° | 58.5° |
| H24 | C24 | C25 | O34 | 180.0° | 121.4° |
| C25 | N26 | C27 | H26 | 180.0° | 179.9° |
| C25 | N26 | C27 | B28 | 0.0° | 46.1° |
| C25 | N26 | C27 | C31 | 180.0° | 166.1° |
| C25 | N26 | C27 | H27 | 0.0° | 73.9° |
| O34 | C25 | N26 | C27 | 0.0° | 1.7° |
| O34 | C25 | N26 | H26 | 180.0° | 178.2° |
| N26 | C27 | B28 | C31 | 180.0° | 120.0° |
| N26 | C27 | B28 | H27 | 180.0° | 120.0° |
| N26 | C27 | C31 | H27 | 180.0° | 120.0° |
| N26 | C27 | B28 | O29 | 180.0° | 16.3° |
| N26 | C27 | B28 | O30 | 180.0° | 136.3° |
| N26 | C27 | B28 | OXT | 0.0° | 103.7° |
| N26 | C27 | C31 | C32 | 180.0° | 160.4° |
| N26 | C27 | C31 | H311 | 60.0° | 79.5° |
| N26 | C27 | C31 | H312 | 60.0° | 40.5° |
| H26 | N26 | C27 | B28 | 180.0° | 134.0° |
| H26 | N26 | C27 | C31 | 0.0° | 14.0° |
| H26 | N26 | C27 | H27 | 180.0° | 106.0° |
| B28 | C27 | C31 | H27 | 0.0° | 120.0° |
| C27 | B28 | O29 | O30 | 0.0° | 120.0° |
| C27 | B28 | O29 | OXT | 180.0° | 120.0° |
| C27 | B28 | O30 | OXT | 0.0° | 120.0° |
| C27 | B28 | O29 | H29 | 180.0° | 180.0° |
| C27 | B28 | O30 | H30 | 0.0° | 66.4° |
| B28 | C27 | C31 | C32 | 0.0° | 79.6° |
| B28 | C27 | C31 | H311 | 120.0° | 40.5° |
| B28 | C27 | C31 | H312 | 120.0° | 160.5° |
| C27 | B28 | OXT | HXT | 180.0° | 64.5° |
| C31 | C27 | B28 | O29 | 0.0° | 103.7° |
| C31 | C27 | B28 | O30 | 0.0° | 16.3° |
| C31 | C27 | B28 | OXT | 180.0° | 136.3° |
| C27 | C31 | C32 | H311 | 120.0° | 120.0° |
| C27 | C31 | C32 | H312 | 120.0° | 120.0° |
| C27 | C31 | H311 | H312 | 115.7° | 120.0° |
| C27 | C31 | C32 | O33 | 180.0° | 175.0° |
| C27 | C31 | C32 | H321 | 60.0° | 55.0° |
| C27 | C31 | C32 | H322 | 60.0° | 65.0° |
| H27 | C27 | B28 | O29 | 0.0° | 136.3° |
| H27 | C27 | B28 | O30 | 0.0° | 103.7° |
| H27 | C27 | B28 | OXT | 180.0° | 16.3° |
| H27 | C27 | C31 | C32 | 0.0° | 40.4° |
| H27 | C27 | C31 | H311 | 120.0° | 160.5° |
| H27 | C27 | C31 | H312 | 120.0° | 79.5° |
| O29 | B28 | O30 | OXT | 180.0° | 120.0° |
| O29 | B28 | O30 | H30 | 180.0° | 53.5° |
| O29 | B28 | OXT | HXT | 0.0° | 55.5° |
| O30 | B28 | O29 | H29 | 180.0° | 60.0° |
| O30 | B28 | OXT | HXT | 180.0° | 175.5° |
| OXT | B28 | O29 | H29 | 0.0° | 60.0° |
| OXT | B28 | O30 | H30 | 0.0° | 173.6° |
| C32 | C31 | H311 | H312 | 115.7° | 120.0° |
| C31 | C32 | O33 | H321 | 120.0° | 120.0° |
| C31 | C32 | O33 | H322 | 120.0° | 119.9° |
| C31 | C32 | H321 | H322 | 115.7° | 120.0° |
| C31 | C32 | O33 | H33 | 180.0° | 180.0° |
| H311 | C31 | C32 | O33 | 60.0° | 65.0° |
| H311 | C31 | C32 | H321 | 180.0° | 175.0° |
| H311 | C31 | C32 | H322 | 60.0° | 55.0° |
| H312 | C31 | C32 | O33 | 60.0° | 55.0° |
| H312 | C31 | C32 | H321 | 60.0° | 65.0° |
| H312 | C31 | C32 | H322 | 180.0° | 175.0° |
| O33 | C32 | H321 | H322 | 115.7° | 120.1° |
| H321 | C32 | O33 | H33 | 60.0° | 60.0° |
| H322 | C32 | O33 | H33 | 60.0° | 60.1° |
| C37 | C36 | H36 | H51 | 119.7° | 122.3° |
| C36 | C37 | C38 | H52 | 0.0° | 127.8° |
| C36 | C37 | C38 | C39 | 180.0° | 158.3° |
| C36 | C37 | C38 | H38 | 0.0° | 21.7° |
| C36 | C37 | C16 | H49 | 180.0° | 73.3° |
| H36 | C36 | C37 | C38 | 60.0° | 90.7° |
| H36 | C36 | C37 | H52 | 60.0° | 37.0° |
| C37 | C38 | C39 | H38 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 0.0° | 1.6° |
| C37 | C38 | C39 | H39 | 180.0° | 178.4° |
| C38 | C37 | C16 | H49 | 0.0° | 50.9° |
| C38 | C37 | C36 | H51 | 60.0° | 31.6° |
| C38 | C39 | C40 | H39 | 180.0° | 180.0° |
| C38 | C39 | C40 | H40 | 180.0° | 156.9° |
| C39 | C38 | C37 | H52 | 180.0° | 73.8° |
| H38 | C38 | C39 | C40 | 180.0° | 178.5° |
| H38 | C38 | C39 | H39 | 0.0° | 1.5° |
| H38 | C38 | C37 | H52 | 0.0° | 106.1° |
| H39 | C39 | C40 | H40 | 0.0° | 23.2° |
| C43 | C42 | C44 | C45 | 0.0° | 120.0° |
| C42 | C43 | H431 | H432 | 120.0° | 119.9° |
| C42 | C43 | H431 | H433 | 120.0° | 120.0° |
| C42 | C43 | H432 | H433 | 120.0° | 120.0° |
| C43 | C42 | C44 | H441 | 0.0° | 145.7° |
| C43 | C42 | C44 | H442 | 120.0° | 94.3° |
| C43 | C42 | C44 | H443 | 120.0° | 25.8° |
| C43 | C42 | C45 | H451 | 0.0° | 45.3° |
| C43 | C42 | C45 | H452 | 120.0° | 74.7° |
| C43 | C42 | C45 | H453 | 120.0° | 165.3° |
| C44 | C42 | C43 | H431 | 0.0° | 57.3° |
| C44 | C42 | C43 | H432 | 120.0° | 62.7° |
| C44 | C42 | C43 | H433 | 120.0° | 177.3° |
| C42 | C44 | H441 | H442 | 120.0° | 120.0° |
| C42 | C44 | H441 | H443 | 120.0° | 120.0° |
| C42 | C44 | H442 | H443 | 120.0° | 120.1° |
| C44 | C42 | C45 | H451 | 0.0° | 165.2° |
| C44 | C42 | C45 | H452 | 120.0° | 45.2° |
| C44 | C42 | C45 | H453 | 120.0° | 74.8° |
| C45 | C42 | C43 | H431 | 180.0° | 177.2° |
| C45 | C42 | C43 | H432 | 60.0° | 57.3° |
| C45 | C42 | C43 | H433 | 60.0° | 62.7° |
| C45 | C42 | C44 | H441 | 0.0° | 94.3° |
| C45 | C42 | C44 | H442 | 120.0° | 25.7° |
| C45 | C42 | C44 | H443 | 120.0° | 145.7° |
| C42 | C45 | H451 | H452 | 120.0° | 120.0° |
| C42 | C45 | H451 | H453 | 120.0° | 120.0° |
| C42 | C45 | H452 | H453 | 120.0° | 120.0° |
| H431 | C43 | H432 | H433 | 120.0° | 120.1° |
| H441 | C44 | H442 | H443 | 120.0° | 120.0° |
| H451 | C45 | H452 | H453 | 120.0° | 120.0° |
| H49 | C16 | C17 | H50 | 60.0° | 37.6° |
| H49 | C16 | C37 | H52 | 180.0° | 170.0° |
| H51 | C36 | C37 | H52 | 60.0° | 159.3° |
