3VU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C8	doub	1.21Å	1.30Å
C8	C7	sing	1.51Å	1.52Å
C8	O1	sing	1.34Å	1.21Å
O4	B	sing	1.42Å	1.37Å
N1	S	sing	1.70Å	1.65Å	Aromatic
N1	C12	doub	1.31Å	1.37Å	Aromatic
C7	C6	sing	1.53Å	1.53Å
S	C11	sing	1.72Å	1.76Å	Aromatic
N2	C12	sing	1.39Å	1.33Å
C12	N	sing	1.32Å	1.37Å	Aromatic
B	O	sing	1.42Å	1.39Å
B	C	sing	1.57Å	1.56Å
O	C6	sing	1.43Å	1.44Å
C6	C5	sing	1.51Å	1.52Å
C	C5	doub	1.40Å	1.40Å	Aromatic
C	C1	sing	1.39Å	1.40Å	Aromatic
C5	C4	sing	1.38Å	1.41Å	Aromatic
C11	N	doub	1.31Å	1.33Å	Aromatic
C11	O3	sing	1.35Å	1.36Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C9	C4	sing	1.51Å	1.51Å
C4	C3	doub	1.38Å	1.41Å	Aromatic
C2	C3	sing	1.39Å	1.40Å	Aromatic
C2	O3	sing	1.36Å	1.42Å
C3	C10	sing	1.51Å	1.51Å
C1	H1	sing	1.08Å	1.08Å
O4	H2	sing	0.97Å	0.95Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C9	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
O1	H11	sing	0.97Å	0.95Å
C6	H12	sing	1.09Å	1.10Å
N2	H13	sing	0.97Å	1.00Å
N2	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C8	C7	116.5°	120.0°
O2	C8	O1	121.4°	120.0°
C7	C8	O1	122.0°	120.0°
C8	C7	C6	112.5°	109.5°
C8	C7	H3	108.7°	109.5°
C8	C7	H4	108.7°	109.4°
C8	O1	H11	109.5°	117.0°
O4	B	O	120.6°	126.5°
O4	B	C	110.8°	126.5°
B	O4	H2	109.5°	114.0°
S	N1	C12	108.4°	105.7°
N1	S	C11	91.5°	94.7°
N1	C12	N2	120.0°	121.2°
N1	C12	N	119.4°	117.7°
C7	C6	O	110.6°	110.3°
C7	C6	C5	113.6°	109.5°
C6	C7	H3	108.7°	109.5°
C6	C7	H4	108.7°	109.5°
C7	C6	H12	109.2°	109.5°
S	C11	N	113.2°	105.1°
S	C11	O3	125.8°	127.4°
N2	C12	N	120.6°	121.2°
C12	N2	H13	109.5°	120.0°
C12	N2	H14	109.5°	120.0°
C12	N	C11	107.5°	116.8°
O	B	C	105.5°	107.1°
B	O	C6	107.5°	108.8°
B	C	C5	104.1°	106.9°
B	C	C1	137.9°	132.9°
O	C6	C5	103.6°	109.3°
O	C6	H12	110.4°	108.7°
C6	C5	C	109.4°	107.9°
C6	C5	C4	126.8°	132.3°
C5	C6	H12	109.4°	109.5°
C5	C	C1	117.7°	120.2°
C	C5	C4	123.4°	119.8°
C	C1	C2	119.1°	119.6°
C	C1	H1	120.4°	120.1°
C5	C4	C9	121.3°	120.0°
C5	C4	C3	117.9°	120.1°
N	C11	O3	121.0°	127.4°
C11	O3	C2	117.1°	118.0°
C1	C2	C3	123.0°	119.9°
C1	C2	O3	118.3°	120.0°
C2	C1	H1	120.4°	120.2°
C9	C4	C3	120.8°	119.9°
C4	C9	H5	109.5°	109.5°
C4	C9	H6	109.5°	109.5°
C4	C9	H7	109.4°	109.4°
C4	C3	C2	118.6°	120.4°
C4	C3	C10	120.5°	119.8°
C3	C2	O3	118.7°	120.1°
C2	C3	C10	120.8°	119.8°
C3	C10	H8	109.5°	109.4°
C3	C10	H9	109.5°	109.4°
C3	C10	H10	109.4°	109.5°
H3	C7	H4	109.5°	109.4°
H5	C9	H6	109.5°	109.5°
H5	C9	H7	109.5°	109.4°
H6	C9	H7	109.5°	109.5°
H8	C10	H9	109.4°	109.4°
H8	C10	H10	109.5°	109.5°
H9	C10	H10	109.5°	109.5°
H13	N2	H14	109.5°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C8	C7	O1	177.0°	179.9°
O2	C8	C7	C6	133.0°	0.1°
O2	C8	C7	H3	12.5°	120.0°
O2	C8	C7	H4	106.6°	120.1°
O2	C8	O1	H11	0.0°	0.0°
C8	C7	C6	H3	120.5°	120.1°
C8	C7	C6	H4	120.4°	120.0°
C8	C7	C6	O	52.4°	65.0°
C8	C7	C6	C5	168.3°	174.7°
C8	C7	H3	H4	118.6°	119.9°
C7	C8	O1	H11	176.8°	179.9°
C8	C7	C6	H12	69.4°	54.6°
O1	C8	C7	C6	44.1°	180.0°
O1	C8	C7	H3	164.5°	59.9°
O1	C8	C7	H4	76.4°	60.0°
O4	B	O	C	126.2°	180.0°
O4	B	O	C6	94.0°	179.5°
O4	B	C	C5	110.2°	180.0°
O4	B	C	C1	63.2°	0.0°
S	N1	C12	N2	177.1°	179.9°
S	N1	C12	N	0.9°	0.0°
N1	S	C11	N	0.1°	0.0°
N1	S	C11	O3	179.6°	179.8°
C12	N1	S	C11	0.4°	0.0°
N1	C12	N2	N	178.0°	179.9°
N1	C12	N	C11	1.0°	0.0°
N1	C12	N2	H13	0.0°	179.9°
N1	C12	N2	H14	120.0°	0.0°
C7	C6	O	B	92.5°	119.5°
C7	C6	O	C5	122.0°	120.4°
C7	C6	O	H12	121.0°	120.1°
C7	C6	C5	H12	122.2°	120.1°
C7	C6	C5	C	105.1°	120.0°
C7	C6	C5	C4	68.8°	60.0°
C6	C7	H3	H4	118.6°	120.0°
S	C11	N	C12	0.6°	0.1°
S	C11	N	O3	179.5°	179.8°
S	C11	O3	C2	4.4°	4.9°
N2	C12	N	C11	177.0°	180.0°
C12	N2	H13	H14	120.0°	180.0°
C12	N	C11	O3	179.9°	179.8°
N	C12	N2	H13	178.0°	0.0°
N	C12	N2	H14	58.0°	180.0°
B	O	C6	C5	29.5°	0.9°
O	B	C	C5	21.9°	0.0°
O	B	C	C1	164.8°	180.0°
O	B	O4	H2	0.0°	0.1°
B	O	C6	H12	146.5°	120.4°
C	B	O	C6	32.3°	0.6°
B	C	C5	C6	3.6°	0.5°
B	C	C5	C1	175.0°	180.0°
B	C	C5	C4	170.5°	179.5°
B	C	C1	C2	168.3°	180.0°
B	C	C1	H1	11.8°	0.2°
C	B	O4	H2	123.8°	180.0°
O	C6	C5	H12	117.7°	119.0°
O	C6	C5	C	15.0°	0.9°
O	C6	C5	C4	171.2°	179.1°
O	C6	C7	H3	68.1°	55.0°
O	C6	C7	H4	172.8°	175.0°
C6	C5	C	C4	174.1°	180.0°
C6	C5	C	C1	178.6°	179.5°
C6	C5	C4	C9	3.4°	0.0°
C6	C5	C4	C3	174.4°	179.3°
C5	C6	C7	H3	47.9°	65.3°
C5	C6	C7	H4	71.3°	54.7°
C5	C	C1	C2	4.5°	0.0°
C	C5	C4	C9	176.4°	180.0°
C	C5	C4	C3	1.4°	0.7°
C5	C	C1	H1	175.5°	179.7°
C	C5	C6	H12	132.7°	119.9°
C1	C	C5	C4	4.5°	0.5°
C	C1	C2	H1	180.0°	179.8°
C	C1	C2	C3	1.6°	0.2°
C	C1	C2	O3	179.3°	179.8°
C5	C4	C9	C3	177.7°	179.3°
C5	C4	C3	C2	1.6°	0.4°
C5	C4	C3	C10	176.6°	179.5°
C5	C4	C9	H5	91.1°	95.9°
C5	C4	C9	H6	148.9°	144.1°
C5	C4	C9	H7	28.9°	24.0°
C4	C5	C6	H12	53.4°	60.1°
N	C11	O3	C2	176.2°	174.9°
C11	O3	C2	C1	67.3°	94.6°
C11	O3	C2	C3	113.6°	85.4°
C1	C2	C3	C4	1.5°	0.1°
C1	C2	C3	O3	179.0°	179.9°
C1	C2	C3	C10	176.7°	180.0°
C9	C4	C3	C2	179.4°	179.7°
C9	C4	C3	C10	1.2°	0.2°
C4	C9	H5	H6	120.0°	120.0°
C4	C9	H5	H7	120.0°	119.9°
C4	C9	H6	H7	120.0°	120.0°
C4	C3	C2	C10	178.2°	180.0°
C4	C3	C2	O3	177.5°	180.0°
C3	C4	C9	H5	91.1°	84.8°
C3	C4	C9	H6	28.9°	35.2°
C3	C4	C9	H7	148.8°	155.3°
C4	C3	C10	H8	90.9°	89.9°
C4	C3	C10	H9	149.1°	30.0°
C4	C3	C10	H10	29.1°	150.0°
C3	C2	C1	H1	178.3°	180.0°
C2	C3	C10	H8	90.9°	90.0°
C2	C3	C10	H9	29.0°	150.1°
C2	C3	C10	H10	149.1°	30.0°
O3	C2	C3	C10	4.3°	0.1°
O3	C2	C1	H1	0.7°	0.0°
C3	C10	H8	H9	120.0°	119.9°
C3	C10	H8	H10	120.0°	120.0°
C3	C10	H9	H10	120.0°	120.0°
H3	C7	C6	H12	170.2°	174.6°
H4	C7	C6	H12	51.1°	65.4°
H5	C9	H6	H7	120.0°	120.0°
H8	C10	H9	H10	120.0°	120.1°

Release date:	2015-08-05
Definition date:	2014-11-19
Last modified:	2015-07-31
Release status:	REL
Processing site:	RCSB
Derived from:	4WZ4