1.00000000 1.00000000 1.00000000 < LEN 
90.0000000 90.0000000 90.0000000 < ANG 
1.48731918 1.85291691 2.27687091 C 001 
1.83102946 0.38128526 2.11751952 C 002 
0.25534468 2.29773074 1.50654665 C 003 
0.31380312 2.05808734 -0.0046482 C 004 
-0.9909463 2.40663993 -0.7070027 C 005 
-1.0064369 2.12416822 -2.2121559 C 006 
-0.7479284 0.66122940 -2.5897658 C 007 
1.34544715 2.23832353 -0.5905025 O 008 
1.96697825 0.24658964 1.15763508 H 009 
2.60970109 0.22671507 2.65297040 H 010 
2.28368029 2.36086804 1.86225521 H 011 
1.43771763 2.07469177 3.22920316 H 012 
0.11209373 3.30840275 1.72404997 H 013 
-0.5453633 1.84046331 1.95061593 H 014 
-1.2384239 3.35640503 -0.5544483 H 015 
-1.7427208 1.81823549 -0.2938974 H 016 
-0.2366446 2.66664905 -2.5980732 H 017 
-1.8504014 2.41408348 -2.5980732 H 018 
0.13416453 0.33034679 -2.2748391 H 019 
-0.7212761 0.58653090 -3.6417871 H 020 
-0.3093087 -1.9842187 0.00894567 C 021 
-1.4828182 -1.7790367 -2.2725659 C 022 
-1.8265296 -0.3074129 -2.1132145 C 023 
-0.2508437 -2.2238505 -1.5022417 C 024 
0.99544188 -2.3327634 0.71130014 C 025 
1.01093243 -2.0502917 2.21645332 C 026 
0.75242400 -0.5873528 2.59406325 C 027 
-1.9624784 -0.1727173 -1.1533301 H 028 
-2.6052012 -0.1528427 -2.6486654 H 029 
-2.2791793 -2.2869878 -1.8579502 H 030 
-1.4332166 -2.0008115 -3.2248982 H 031 
-0.1075981 -3.2345225 -1.7197450 H 032 
0.54985887 -1.7665831 -1.9463109 H 033 
-0.4700079 -1.0493996 0.13733304 H 034 
-0.9608876 -2.5925792 0.37145120 H 035 
1.24291945 -3.2825285 0.55874573 H 036 
1.74721639 -1.7443589 0.29819487 H 037 
0.24114016 -2.5927725 2.60237067 H 038 
1.85489702 -2.3402069 2.60237067 H 039 
-0.1296690 -0.2564702 2.27913657 H 040 
0.72577171 -0.5126543 3.64608452 H 041 
C 001 - C 002 = 1.520  
C 001 - C 003 = 1.520  
C 001 - H 011 = 1.032  
C 001 - H 012 = 0.979  
C 002 - H 009 = 0.979  
C 002 - H 010 = 0.958  
C 002 - C 027 = 1.526  
C 003 - C 004 = 1.531  
C 003 - H 013 = 1.044  
C 003 - H 014 = 1.023  
C 004 - C 005 = 1.522  
C 004 - O 008 = 1.200  
C 005 - C 006 = 1.532  
C 005 - H 015 = 0.993  
C 005 - H 016 = 1.040  
C 006 - C 007 = 1.533  
C 006 - H 017 = 1.018  
C 006 - H 018 = 0.972  
C 007 - H 019 = 0.993  
C 007 - H 020 = 1.055  
C 007 - C 023 = 1.526  
C 021 - C 024 = 1.531  
C 021 - C 025 = 1.522  
C 021 - H 034 = 0.957  
C 021 - H 035 = 0.962  
C 022 - C 023 = 1.520  
C 022 - C 024 = 1.520  
C 022 - H 030 = 1.032  
C 022 - H 031 = 0.979  
C 023 - H 028 = 0.979  
C 023 - H 029 = 0.958  
C 024 - H 032 = 1.044  
C 024 - H 033 = 1.023  
C 025 - C 026 = 1.532  
C 025 - H 036 = 0.993  
C 025 - H 037 = 1.040  
C 026 - C 027 = 1.533  
C 026 - H 038 = 1.018  
C 026 - H 039 = 0.972  
C 027 - H 040 = 0.993  
C 027 - H 041 = 1.055  
