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Summary Geometry Related PDB entries

BEA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.53Å
C1	C3	doub	1.37Å	1.41Å	Aromatic
C1	C8	sing	1.40Å	1.41Å	Aromatic
C2	H21	sing	1.09Å	1.12Å
C2	H22	sing	1.09Å	1.12Å
C2	H23	sing	1.09Å	1.11Å
C3	C4	sing	1.38Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	doub	1.38Å	1.40Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	sing	1.37Å	1.41Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C8	doub	1.40Å	1.39Å	Aromatic
C6	S	sing	1.78Å	1.77Å	Aromatic
C7	N1	sing	1.37Å	1.28Å	Aromatic
C7	N3	doub	1.30Å	1.26Å	Aromatic
C7	S	sing	1.78Å	1.78Å	Aromatic
C8	N1	sing	1.40Å	1.36Å	Aromatic
C9	N1	sing	1.38Å	1.30Å	Aromatic
C9	N2	doub	1.30Å	1.27Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
N2	N3	sing	1.29Å	1.43Å	Aromatic
N3	HN3	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	120.4°	119.6°
C2	C1	C8	122.9°	119.6°
C1	C2	H21	120.4°	109.5°
C1	C2	H22	108.3°	109.4°
C1	C2	H23	108.3°	109.5°
C3	C1	C8	116.7°	120.8°
C1	C3	C4	121.9°	121.3°
C1	C3	H3	119.2°	119.4°
C1	C8	C6	121.6°	116.6°
C1	C8	N1	130.3°	126.8°
H21	C2	H22	108.2°	109.5°
H21	C2	H23	108.3°	109.5°
H22	C2	H23	101.7°	109.4°
C4	C3	H3	119.0°	119.3°
C3	C4	C5	120.6°	119.1°
C3	C4	H4	120.0°	120.4°
C5	C4	H4	119.3°	120.4°
C4	C5	C6	117.6°	119.5°
C4	C5	H5	120.8°	120.2°
C6	C5	H5	121.6°	120.2°
C5	C6	C8	121.6°	122.6°
C5	C6	S	123.4°	134.0°
C8	C6	S	115.0°	103.4°
C6	C8	N1	108.1°	116.6°
C6	S	C7	84.9°	97.9°
N1	C7	N3	114.2°	108.9°
N1	C7	S	114.0°	103.7°
C7	N1	C8	118.0°	118.5°
C7	N1	C9	105.2°	103.9°
N3	C7	S	131.8°	147.4°
C7	N3	N2	103.7°	109.3°
C7	N3	HN3	123.6°	125.4°
C8	N1	C9	136.9°	137.7°
N1	C9	N2	112.4°	107.8°
N1	C9	H9	124.8°	126.1°
N2	C9	H9	122.8°	126.1°
C9	N2	N3	104.6°	110.1°
N2	N3	HN3	132.7°	125.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	C8	180.0°	179.7°
C1	C2	H21	H22	125.2°	119.9°
C1	C2	H21	H23	125.3°	120.0°
C1	C2	H22	H23	114.0°	120.0°
C2	C1	C3	C4	179.9°	180.0°
C2	C1	C3	H3	0.1°	0.0°
C2	C1	C8	C6	179.9°	179.8°
C2	C1	C8	N1	0.3°	0.6°
C3	C1	C2	H21	180.0°	90.1°
C3	C1	C2	H22	54.8°	150.0°
C3	C1	C2	H23	54.7°	30.0°
C1	C3	C4	H3	180.0°	180.0°
C1	C3	C4	C5	0.1°	0.0°
C1	C3	C4	H4	179.9°	179.9°
C3	C1	C8	C6	0.1°	0.5°
C3	C1	C8	N1	179.7°	179.8°
C8	C1	C2	H21	0.0°	90.3°
C8	C1	C2	H22	125.2°	29.7°
C8	C1	C2	H23	125.3°	149.7°
C8	C1	C3	C4	0.1°	0.3°
C8	C1	C3	H3	180.0°	179.7°
C1	C8	C6	C5	0.0°	0.5°
C1	C8	C6	N1	179.6°	179.3°
C1	C8	C6	S	179.9°	179.7°
C1	C8	N1	C7	179.8°	179.7°
C1	C8	N1	C9	0.8°	0.7°
H21	C2	H22	H23	113.9°	120.1°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.2°	0.0°
C3	C4	C5	H5	179.8°	179.9°
H3	C3	C4	C5	179.9°	180.0°
H3	C3	C4	H4	0.1°	0.1°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C8	0.2°	0.2°
C4	C5	C6	S	179.8°	180.0°
H4	C4	C5	C6	179.8°	179.9°
H4	C4	C5	H5	0.2°	0.0°
C5	C6	C8	S	180.0°	179.8°
C5	C6	S	C7	179.9°	180.0°
C5	C6	C8	N1	179.6°	179.8°
H5	C5	C6	C8	179.8°	179.8°
H5	C5	C6	S	0.2°	0.1°
C6	C8	N1	C7	0.6°	0.4°
C8	C6	S	C7	0.1°	0.2°
C6	C8	N1	C9	178.8°	179.9°
C6	S	C7	N1	0.2°	0.0°
C6	S	C7	N3	179.9°	180.0°
S	C6	C8	N1	0.4°	0.4°
N1	C7	N3	S	179.7°	180.0°
C7	N1	C8	C9	179.4°	179.7°
C7	N1	C9	N2	1.6°	0.0°
C7	N1	C9	H9	178.4°	180.0°
N1	C7	N3	N2	0.4°	0.0°
N1	C7	N3	HN3	179.6°	180.0°
N3	C7	N1	C8	179.8°	179.8°
N3	C7	N1	C9	0.6°	0.0°
C7	N3	N2	C9	1.3°	0.0°
C7	N3	N2	HN3	179.9°	180.0°
S	C7	N1	C8	0.5°	0.2°
S	C7	N1	C9	179.1°	180.0°
S	C7	N3	N2	179.9°	180.0°
S	C7	N3	HN3	0.1°	0.0°
C8	N1	C9	N2	179.0°	179.7°
C8	N1	C9	H9	1.0°	0.3°
N1	C9	N2	H9	180.0°	180.0°
N1	C9	N2	N3	1.8°	0.0°
C9	N2	N3	HN3	178.7°	180.0°
H9	C9	N2	N3	178.2°	180.0°

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