74
3TPyP DFT-optimized structure
N      -1.566800    1.092100    0.899000
H      -0.813400    0.568300    0.464900
C      -2.047100    0.866100    2.168300
C      -3.102400    1.814300    2.377900
H      -3.694600    1.886000    3.277700
C      -3.214600    2.584900    1.251800
H      -3.904700    3.398300    1.085600
C      -2.246600    2.126400    0.297900
C      -2.028100    2.631300   -0.995300
N      -5.128300    4.540800   -2.013400
C      -4.285100    3.576300   -1.631400
H      -4.721500    2.590000   -1.481600
C      -2.907300    3.761000   -1.427500
C      -2.399200    5.047800   -1.651600
H      -1.340400    5.243300   -1.506100
C      -3.264200    6.063000   -2.053900
H      -2.899800    7.070500   -2.231900
C      -4.616600    5.761000   -2.217600
H      -5.322000    6.530700   -2.526600
N      -0.147600    1.167000   -1.667900
C      -1.059600    2.156000   -1.906400
C      -0.941900    2.657100   -3.272900
H      -1.560900    3.418100   -3.725700
C       0.062000    1.956400   -3.849900
H       0.423700    2.035300   -4.865000
C       0.552800    1.030100   -2.833300
C       1.590100    0.104100   -3.076600
N       3.708400    1.331900   -5.954000
C       3.074900    1.227700   -4.781600
H       3.213600    2.053500   -4.085700
C       2.266900    0.140000   -4.409800
C       2.131500   -0.898100   -5.341200
H       1.511500   -1.758900   -5.105600
C       2.787600   -0.805900   -6.567000
H       2.696900   -1.592100   -7.310800
C       3.560400    0.326500   -6.825800
H       4.083900    0.434100   -7.774300
C      -1.590100   -0.104100    3.076600
C       2.047100   -0.866100   -2.168300
C      -0.552800   -1.030100    2.833300
C      -2.266900   -0.140000    4.409800
N       1.566800   -1.092100   -0.899000
C       3.102400   -1.814300   -2.377900
N       0.147600   -1.167000    1.667900
C      -0.062000   -1.956400    3.849900
C      -3.074900   -1.227700    4.781600
C      -2.131500    0.898100    5.341200
H       0.813400   -0.568300   -0.464900
C       2.246600   -2.126400   -0.297900
H       3.694600   -1.886000   -3.277700
C       3.214600   -2.584900   -1.251800
C       1.059600   -2.156000    1.906400
C       0.941900   -2.657100    3.272900
H      -0.423700   -2.035300    4.865000
N      -3.708400   -1.331900    5.954000
H      -3.213600   -2.053500    4.085700
H      -1.511500    1.758900    5.105600
C      -2.787600    0.805900    6.567000
C       2.028100   -2.631300    0.995300
H       3.904700   -3.398300   -1.085600
H       1.560900   -3.418100    3.725700
C      -3.560400   -0.326500    6.825800
H      -2.696900    1.592100    7.310800
C       2.907300   -3.761000    1.427500
H      -4.083900   -0.434100    7.774300
C       4.285100   -3.576300    1.631400
C       2.399200   -5.047800    1.651600
N       5.128300   -4.540800    2.013400
H       4.721500   -2.590000    1.481600
H       1.340400   -5.243300    1.506100
C       3.264200   -6.063000    2.053900
C       4.616600   -5.761000    2.217600
H       2.899800   -7.070500    2.231900
H       5.322000   -6.530700    2.526600