Gas phase Gas phase MD average MD average MD average
Coordinate
C1-O1 1.291 1.216 1.312±0.033 1.268±0.023 1.248±0.024
C1-O2 1.277 1.368 1.302±0.029 1.269±0.022 1.320±0.039
C1-C2 1.489 1.535 1.453±0.032 1.567±0.038 1.541±0.037
N-C2 1.406 1.462 1.381±0.031 1.520±0.040 1.486±0.034
C2-C3 1.485 1.494 1.498±0.037 1.490±0.037 1.503±0.037
C2-Hα - 1.112 - 1.118±0.060 1.123±0.062
N-H1 1.027 1.022 1.028±0.025 1.058±0.037 1.0324±0.019
N-H2 1.036 1.023 1.031±0.027 1.056±0.025 1.032±0.022
O1-C1-O2 127.914 123.621 122.135±3.301 126.642±2.914 123.763±2.686
C1-C2-N 116.903 109.541 118.487±3.319 109.172±3.098 109.636±3.143
HαC2C1O1 - 131.917 - 116.195±12.236 134.459±18.891
C1C2NH1 168.631 165.528 164.698±8.965 151.413±12.563 102.938±19.378
C1C2C3H4 234.749 78.678 250.228±36.038 265.263±28.014 94.760±29.684