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Summary Geometry Related PDB entries

CTB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
B	O1	sing	1.42Å	1.49Å
B	O2	sing	1.42Å	1.47Å
B	C3	sing	1.57Å	1.58Å
O1	H1	sing	0.97Å	0.95Å
O2	H2	sing	0.97Å	0.95Å
C3	N4	sing	1.46Å	1.49Å
C3	H31	sing	1.09Å	1.11Å
C3	H32	sing	1.09Å	1.11Å
N4	C5	sing	1.35Å	1.34Å
N4	H4	sing	0.97Å	1.02Å
C5	O6	doub	1.21Å	1.24Å
C5	C7	sing	1.51Å	1.51Å
C7	C8	sing	1.51Å	1.39Å
C7	H71	sing	1.09Å	1.12Å
C7	H72	sing	1.09Å	1.11Å
C8	C9	doub	1.36Å	1.37Å	Aromatic
C8	S1	sing	1.78Å	1.71Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	C11	doub	1.35Å	1.39Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	S1	sing	1.78Å	1.74Å	Aromatic
C11	H11	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	B	O2	108.9°	120.0°
O1	B	C3	110.8°	120.0°
B	O1	H1	108.9°	106.8°
O2	B	C3	110.6°	120.0°
B	O2	H2	108.9°	106.8°
B	C3	N4	109.5°	109.5°
B	C3	H31	112.1°	109.5°
B	C3	H32	112.2°	109.4°
N4	C3	H31	112.2°	109.4°
N4	C3	H32	112.2°	109.5°
C3	N4	C5	121.3°	120.0°
C3	N4	H4	124.5°	120.0°
H31	C3	H32	98.3°	109.5°
C5	N4	H4	114.2°	120.0°
N4	C5	O6	121.3°	120.0°
N4	C5	C7	119.2°	120.0°
O6	C5	C7	119.5°	120.0°
C5	C7	C8	111.0°	109.5°
C5	C7	H71	111.6°	109.5°
C5	C7	H72	111.6°	109.5°
C8	C7	H71	111.6°	109.4°
C8	C7	H72	111.7°	109.4°
C7	C8	C9	119.1°	129.0°
C7	C8	S1	123.0°	129.0°
H71	C7	H72	98.8°	109.5°
C9	C8	S1	117.8°	101.9°
C8	C9	C10	109.6°	119.0°
C8	C9	H9	124.8°	120.5°
C8	S1	C11	86.2°	98.1°
C10	C9	H9	125.7°	120.5°
C9	C10	C11	111.5°	119.0°
C9	C10	H10	124.0°	120.5°
C11	C10	H10	124.5°	120.5°
C10	C11	S1	114.8°	101.9°
C10	C11	H11	112.9°	129.0°
S1	C11	H11	132.2°	129.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	B	O2	C3	122.0°	180.0°
O1	B	O2	H2	179.9°	0.1°
O1	B	C3	N4	67.5°	180.0°
O1	B	C3	H31	167.2°	60.0°
O1	B	C3	H32	57.7°	60.0°
O2	B	O1	H1	179.9°	0.1°
O2	B	C3	N4	53.3°	0.0°
O2	B	C3	H31	71.9°	120.0°
O2	B	C3	H32	178.6°	120.0°
C3	B	O1	H1	58.2°	179.9°
C3	B	O2	H2	58.1°	179.9°
B	C3	N4	H31	125.2°	120.0°
B	C3	N4	H32	125.3°	120.0°
B	C3	H31	H32	118.1°	120.0°
B	C3	N4	C5	160.3°	90.0°
B	C3	N4	H4	19.7°	90.0°
N4	C3	H31	H32	118.2°	120.1°
C3	N4	C5	H4	180.0°	180.0°
C3	N4	C5	O6	0.3°	0.0°
C3	N4	C5	C7	178.8°	180.0°
H31	C3	N4	C5	74.5°	30.0°
H31	C3	N4	H4	105.5°	150.0°
H32	C3	N4	C5	35.1°	150.0°
H32	C3	N4	H4	144.9°	29.9°
N4	C5	O6	C7	179.2°	180.0°
N4	C5	C7	C8	95.2°	180.0°
N4	C5	C7	H71	30.0°	60.1°
N4	C5	C7	H72	139.5°	60.0°
H4	N4	C5	O6	179.7°	180.0°
H4	N4	C5	C7	1.2°	0.0°
O6	C5	C7	C8	83.9°	0.0°
O6	C5	C7	H71	150.8°	119.9°
O6	C5	C7	H72	41.4°	120.0°
C5	C7	C8	H71	125.2°	120.0°
C5	C7	C8	H72	125.3°	120.0°
C5	C7	H71	H72	117.5°	120.1°
C5	C7	C8	C9	91.5°	89.7°
C5	C7	C8	S1	84.6°	89.9°
C8	C7	H71	H72	117.6°	120.0°
C7	C8	C9	S1	176.3°	179.7°
C7	C8	C9	C10	176.8°	179.8°
C7	C8	C9	H9	3.2°	0.4°
C7	C8	S1	C11	176.4°	180.0°
H71	C7	C8	C9	143.3°	30.3°
H71	C7	C8	S1	40.6°	150.1°
H72	C7	C8	C9	33.8°	150.3°
H72	C7	C8	S1	150.1°	30.1°
C8	C9	C10	H9	180.0°	179.4°
C8	C9	C10	C11	0.5°	0.5°
C8	C9	C10	H10	179.6°	179.7°
C9	C8	S1	C11	0.3°	0.3°
S1	C8	C9	C10	0.5°	0.5°
S1	C8	C9	H9	179.5°	179.9°
C8	S1	C11	C10	0.0°	0.0°
C8	S1	C11	H11	180.0°	180.0°
C9	C10	C11	H10	180.0°	179.8°
C9	C10	C11	S1	0.3°	0.2°
C9	C10	C11	H11	179.7°	179.7°
H9	C9	C10	C11	179.5°	180.0°
H9	C9	C10	H10	0.5°	0.3°
C10	C11	S1	H11	180.0°	179.9°
H10	C10	C11	S1	179.7°	180.0°
H10	C10	C11	H11	0.3°	0.1°

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