VUV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	B	sing	1.37Å	1.46Å
O1	B	sing	1.37Å	1.47Å
B	C	sing	1.60Å	1.55Å
B	O2	sing	1.37Å	1.48Å
C	C1	sing	1.53Å	1.53Å
C1	C2	sing	1.53Å	1.53Å
C2	C3	sing	1.53Å	1.54Å
O4	C5	doub	1.21Å	1.22Å
C5	O3	sing	1.34Å	1.30Å
C5	C4	sing	1.51Å	1.56Å
C3	C7	sing	1.55Å	1.53Å
C3	C4	sing	1.54Å	1.53Å
C6	N	sing	1.48Å	1.51Å
C6	C7	sing	1.56Å	1.53Å
N	C4	sing	1.48Å	1.50Å
C4	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
O3	H6	sing	0.97Å	0.95Å
N	H7	sing	1.01Å	1.00Å
C3	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C2	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å
O2	H16	sing	0.97Å	0.95Å
O1	H17	sing	0.97Å	0.95Å
O	H8	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	B	O1	105.1°	109.5°
O	B	C	111.7°	109.5°
O	B	O2	106.4°	109.5°
B	O	H8	109.5°	114.0°
O1	B	C	113.3°	109.4°
O1	B	O2	106.2°	109.5°
B	O1	H17	109.5°	114.0°
C	B	O2	113.5°	109.4°
B	C	C1	111.4°	109.4°
B	C	H14	109.0°	109.5°
B	C	H15	109.0°	109.5°
B	O2	H16	109.5°	114.0°
C	C1	C2	113.9°	109.5°
C	C1	H12	108.3°	109.5°
C	C1	H13	108.3°	109.5°
C1	C	H14	109.0°	109.5°
C1	C	H15	109.0°	109.4°
C1	C2	C3	115.9°	109.5°
C1	C2	H10	107.8°	109.5°
C1	C2	H11	107.8°	109.4°
C2	C1	H12	108.3°	109.5°
C2	C1	H13	108.4°	109.4°
C2	C3	C7	114.7°	110.3°
C2	C3	C4	113.4°	110.5°
C2	C3	H9	108.6°	110.4°
C3	C2	H10	107.8°	109.5°
C3	C2	H11	107.8°	109.5°
O4	C5	O3	124.2°	120.0°
O4	C5	C4	124.4°	120.0°
O3	C5	C4	111.4°	120.0°
C5	O3	H6	109.5°	117.0°
C5	C4	C3	115.9°	109.9°
C5	C4	N	110.1°	109.9°
C5	C4	H1	108.4°	109.9°
C7	C3	C4	102.5°	105.1°
C3	C7	C6	105.0°	102.9°
C3	C7	H4	110.6°	110.9°
C3	C7	H5	110.6°	110.8°
C7	C3	H9	108.7°	110.3°
C3	C4	N	104.5°	107.2°
C3	C4	H1	108.7°	109.9°
C4	C3	H9	108.7°	110.2°
N	C6	C7	105.4°	103.2°
C6	N	C4	108.3°	105.8°
N	C6	H2	110.5°	110.7°
N	C6	H3	110.5°	110.7°
C6	N	H7	109.8°	111.0°
C7	C6	H2	110.5°	110.8°
C7	C6	H3	110.5°	110.6°
C6	C7	H4	110.6°	110.7°
C6	C7	H5	110.6°	110.7°
N	C4	H1	109.2°	109.9°
C4	N	H7	109.7°	111.0°
H2	C6	H3	109.5°	110.7°
H4	C7	H5	109.5°	110.7°
H10	C2	H11	109.5°	109.5°
H12	C1	H13	109.5°	109.5°
H14	C	H15	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	B	O1	C	122.2°	120.0°
O	B	O1	O2	112.5°	120.1°
O	B	C	O2	120.3°	120.1°
O	B	C	C1	174.9°	60.0°
O	B	C	H14	54.6°	180.0°
O	B	C	H15	64.8°	60.0°
O	B	O2	H16	180.0°	180.0°
O	B	O1	H17	180.0°	60.0°
O1	B	C	O2	121.2°	120.0°
O1	B	C	C1	66.6°	180.0°
O1	B	C	H14	173.1°	60.0°
O1	B	C	H15	53.7°	60.0°
O1	B	O2	H16	68.4°	59.9°
O1	B	O	H8	180.0°	59.9°
B	C	C1	H14	120.3°	120.1°
B	C	C1	H15	120.3°	120.0°
B	C	C1	C2	156.4°	180.0°
B	C	C1	H12	35.8°	60.0°
B	C	C1	H13	83.0°	60.0°
B	C	H14	H15	119.1°	120.1°
C	B	O2	H16	56.7°	60.0°
C	B	O1	H17	57.8°	180.0°
C	B	O	H8	56.7°	60.0°
O2	B	C	C1	54.6°	60.1°
O2	B	C	H14	65.7°	60.0°
O2	B	C	H15	174.9°	180.0°
O2	B	O1	H17	67.5°	60.0°
O2	B	O	H8	67.6°	180.0°
C	C1	C2	H12	120.6°	120.1°
C	C1	C2	H13	120.6°	120.0°
C	C1	C2	C3	168.9°	NaN°
C	C1	C2	H10	47.9°	60.0°
C	C1	C2	H11	70.2°	60.1°
C	C1	H12	H13	118.0°	120.0°
C1	C	H14	H15	119.1°	119.9°
C1	C2	C3	H10	120.9°	120.0°
C1	C2	C3	H11	121.0°	119.9°
C1	C2	C3	C7	66.7°	66.5°
C1	C2	C3	C4	176.0°	177.8°
C1	C2	C3	H9	55.1°	55.6°
C1	C2	H10	H11	117.1°	120.0°
C2	C1	H12	H13	118.0°	120.0°
C2	C1	C	H14	83.3°	59.9°
C2	C1	C	H15	36.1°	60.0°
C2	C3	C4	C5	32.9°	1.8°
C2	C3	C7	C4	123.3°	119.1°
C2	C3	C7	H9	121.7°	122.1°
C2	C3	C4	H9	120.8°	122.2°
C2	C3	C7	C6	87.1°	140.8°
C2	C3	C4	N	88.3°	117.6°
C2	C3	C4	H1	155.2°	122.9°
C2	C3	C7	H4	32.2°	100.8°
C2	C3	C7	H5	153.6°	22.5°
C3	C2	H10	H11	117.0°	120.0°
C3	C2	C1	H12	70.5°	59.9°
C3	C2	C1	H13	48.2°	60.0°
O4	C5	O3	C4	179.5°	180.0°
O4	C5	C4	C3	111.1°	99.6°
O4	C5	C4	N	7.1°	18.2°
O4	C5	C4	H1	126.4°	139.3°
O4	C5	O3	H6	0.0°	0.0°
O3	C5	C4	C3	69.4°	80.4°
O3	C5	C4	N	172.3°	161.8°
O3	C5	C4	H1	53.0°	40.7°
C5	C4	C3	C7	157.1°	120.8°
C5	C4	C3	N	121.3°	119.4°
C5	C4	C3	H1	122.3°	121.1°
C5	C4	N	C6	147.5°	144.9°
C5	C4	N	H1	118.8°	121.1°
C4	C5	O3	H6	179.5°	180.0°
C5	C4	N	H7	27.7°	24.4°
C5	C4	C3	H9	87.9°	120.4°
C7	C3	C4	H9	115.0°	118.8°
C3	C7	C6	N	22.8°	37.3°
C3	C7	C6	H4	119.3°	118.5°
C3	C7	C6	H5	119.3°	118.4°
C7	C3	C4	N	35.8°	1.3°
C7	C3	C4	H1	80.6°	118.1°
C3	C7	C6	H2	142.1°	155.8°
C3	C7	C6	H3	96.6°	81.1°
C3	C7	H4	H5	122.1°	123.3°
C7	C3	C2	H10	172.4°	53.5°
C7	C3	C2	H11	54.2°	173.6°
C3	C4	N	C6	22.5°	25.4°
C4	C3	C7	C6	36.2°	21.8°
C3	C4	N	H1	116.2°	119.4°
C4	C3	C7	H4	155.5°	140.2°
C4	C3	C7	H5	83.1°	96.5°
C3	C4	N	H7	97.4°	95.1°
C4	C3	C2	H10	55.1°	62.3°
C4	C3	C2	H11	63.1°	57.8°
N	C6	C7	H2	119.4°	118.5°
N	C6	C7	H3	119.4°	118.4°
C6	N	C4	H7	119.8°	120.5°
C6	N	C4	H1	93.7°	94.0°
N	C6	H2	H3	121.9°	123.1°
N	C6	C7	H4	142.0°	155.8°
N	C6	C7	H5	96.5°	81.1°
C7	C6	N	C4	0.2°	39.1°
C7	C6	H2	H3	121.8°	123.1°
C6	C7	H4	H5	122.1°	123.1°
C7	C6	N	H7	120.0°	81.4°
C6	C7	C3	H9	151.2°	97.0°
C4	N	C6	H2	119.5°	157.7°
C4	N	C6	H3	119.2°	79.2°
N	C4	C3	H9	150.8°	120.1°
H1	C4	N	H7	146.5°	145.5°
H1	C4	C3	H9	34.4°	0.7°
H2	C6	C7	H4	98.6°	85.7°
H2	C6	C7	H5	22.8°	37.4°
H2	C6	N	H7	120.6°	37.1°
H3	C6	C7	H4	22.7°	37.4°
H3	C6	C7	H5	144.1°	160.5°
H3	C6	N	H7	0.6°	160.3°
H4	C7	C3	H9	89.5°	21.4°
H5	C7	C3	H9	31.9°	144.7°
H9	C3	C2	H10	65.9°	175.6°
H9	C3	C2	H11	176.0°	64.3°
H10	C2	C1	H12	168.6°	179.9°
H10	C2	C1	H13	72.7°	60.0°
H11	C2	C1	H12	50.4°	60.0°
H11	C2	C1	H13	169.2°	180.0°
H12	C1	C	H14	156.1°	180.0°
H12	C1	C	H15	84.5°	60.0°
H13	C1	C	H14	37.4°	60.0°
H13	C1	C	H15	156.7°	180.0°

Release date:	2021-12-01
Definition date:	2020-09-16
Last modified:	2021-12-01
Release status:	REL
Processing site:	RCSB
Derived from:	7K4G