3VT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C8	doub	1.21Å	1.27Å
N	C13	doub	1.32Å	1.34Å	Aromatic
N	C12	sing	1.32Å	1.34Å	Aromatic
C8	C7	sing	1.51Å	1.51Å
C8	O1	sing	1.34Å	1.20Å
C13	C14	sing	1.38Å	1.39Å	Aromatic
O4	B	sing	1.42Å	1.47Å
C7	C6	sing	1.53Å	1.53Å
C12	C11	doub	1.39Å	1.42Å	Aromatic
C14	N1	doub	1.32Å	1.35Å	Aromatic
B	O	sing	1.42Å	1.48Å
B	C	sing	1.57Å	1.58Å
C6	O	sing	1.43Å	1.41Å
C6	C5	sing	1.51Å	1.51Å
C11	N1	sing	1.32Å	1.32Å	Aromatic
C11	O3	sing	1.36Å	1.37Å
C	C5	doub	1.39Å	1.40Å	Aromatic
C	C1	sing	1.39Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.40Å	Aromatic
C1	C2	doub	1.39Å	1.37Å	Aromatic
C4	C9	sing	1.51Å	1.52Å
C4	C3	doub	1.38Å	1.40Å	Aromatic
C2	C3	sing	1.39Å	1.39Å	Aromatic
C2	O3	sing	1.36Å	1.41Å
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
C12	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
O1	H14	sing	0.97Å	0.95Å
C6	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C8	C7	114.8°	120.0°
O2	C8	O1	121.5°	120.0°
C13	N	C12	116.7°	120.1°
N	C13	C14	121.9°	120.1°
N	C13	H12	119.0°	120.0°
N	C12	C11	120.9°	119.9°
N	C12	H11	119.6°	120.0°
C7	C8	O1	123.7°	120.0°
C8	C7	C6	111.7°	109.5°
C8	C7	H3	108.9°	109.5°
C8	C7	H4	108.9°	109.5°
C8	O1	H14	109.5°	117.0°
C13	C14	N1	122.2°	120.1°
C14	C13	H12	119.1°	119.9°
C13	C14	H13	118.9°	119.9°
O4	B	O	113.0°	126.5°
O4	B	C	111.4°	126.5°
B	O4	H2	109.5°	114.0°
C7	C6	O	110.8°	109.5°
C7	C6	C5	113.3°	110.2°
C6	C7	H3	108.9°	109.4°
C6	C7	H4	108.9°	109.5°
C7	C6	H15	108.8°	109.5°
C12	C11	N1	122.1°	119.8°
C12	C11	O3	119.7°	120.0°
C11	C12	H11	119.6°	120.1°
C14	N1	C11	116.1°	119.9°
N1	C14	H13	118.9°	119.9°
O	B	C	102.3°	107.0°
B	O	C6	108.9°	108.8°
B	C	C5	105.4°	106.9°
B	C	C1	134.3°	132.9°
O	C6	C5	104.2°	109.3°
O	C6	H15	110.5°	109.5°
C6	C5	C	110.8°	107.9°
C6	C5	C4	128.3°	132.3°
C5	C6	H15	109.1°	108.7°
N1	C11	O3	118.2°	120.1°
C11	O3	C2	120.2°	117.9°
C5	C	C1	119.7°	120.2°
C	C5	C4	120.8°	119.7°
C	C1	C2	119.8°	119.7°
C	C1	H1	120.1°	120.2°
C5	C4	C9	120.8°	119.9°
C5	C4	C3	118.5°	120.2°
C1	C2	C3	121.3°	119.9°
C1	C2	O3	118.6°	120.0°
C2	C1	H1	120.1°	120.2°
C9	C4	C3	120.7°	119.9°
C4	C9	H5	109.5°	109.4°
C4	C9	H6	109.5°	109.5°
C4	C9	H7	109.5°	109.5°
C4	C3	C2	119.8°	120.3°
C4	C3	C10	119.7°	119.9°
C3	C2	O3	120.1°	120.0°
C2	C3	C10	120.5°	119.9°
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°	109.5°
H5	C9	H6	109.5°	109.5°
H5	C9	H7	109.5°	109.5°
H6	C9	H7	109.5°	109.5°
H8	C10	H9	109.5°	109.4°
H8	C10	H10	109.5°	109.5°
H9	C10	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C8	C7	O1	179.2°	180.0°
O2	C8	C7	C6	138.5°	0.0°
O2	C8	C7	H3	18.2°	120.0°
O2	C8	C7	H4	101.1°	120.0°
O2	C8	O1	H14	0.0°	0.0°
N	C13	C14	H12	180.0°	179.4°
C13	N	C12	C11	0.2°	0.0°
N	C13	C14	N1	1.5°	0.5°
C13	N	C12	H11	179.8°	179.9°
N	C13	C14	H13	178.5°	179.5°
C12	N	C13	C14	0.6°	0.3°
N	C12	C11	H11	180.0°	180.0°
N	C12	C11	N1	0.2°	0.0°
N	C12	C11	O3	177.8°	179.8°
C12	N	C13	H12	179.4°	179.8°
C8	C7	C6	H3	120.3°	120.0°
C8	C7	C6	H4	120.3°	120.1°
C8	C7	C6	O	52.8°	65.4°
C8	C7	C6	C5	169.5°	174.3°
C8	C7	H3	H4	119.0°	120.1°
C7	C8	O1	H14	179.1°	180.0°
C8	C7	C6	H15	68.9°	54.7°
O1	C8	C7	C6	42.3°	180.0°
O1	C8	C7	H3	162.6°	60.1°
O1	C8	C7	H4	78.0°	60.0°
C13	C14	N1	H13	180.0°	180.0°
C13	C14	N1	C11	1.4°	0.5°
O4	B	O	C	119.9°	179.9°
O4	B	O	C6	91.0°	179.5°
O4	B	C	C5	102.9°	179.9°
O4	B	C	C1	68.1°	0.0°
C7	C6	O	B	94.2°	120.0°
C7	C6	O	C5	122.2°	120.8°
C7	C6	O	H15	120.7°	120.1°
C7	C6	C5	H15	121.4°	120.1°
C7	C6	C5	C	105.0°	119.6°
C7	C6	C5	C4	71.3°	60.4°
C6	C7	H3	H4	118.9°	120.0°
C12	C11	N1	C14	0.6°	0.2°
C12	C11	N1	O3	177.6°	179.8°
C12	C11	O3	C2	6.5°	174.9°
C14	N1	C11	O3	177.1°	180.0°
N1	C14	C13	H12	178.6°	180.0°
B	O	C6	C5	27.9°	0.9°
O	B	C	C5	18.1°	0.0°
O	B	C	C1	170.9°	180.0°
O	B	O4	H2	0.0°	0.1°
B	O	C6	H15	145.0°	119.9°
C	B	O	C6	28.9°	0.5°
B	C	C5	C6	2.1°	0.5°
B	C	C5	C1	172.6°	180.0°
B	C	C5	C4	174.5°	179.5°
B	C	C1	C2	170.9°	180.0°
B	C	C1	H1	9.1°	0.3°
C	B	O4	H2	114.5°	180.0°
O	C6	C5	H15	118.0°	119.5°
O	C6	C5	C	15.6°	0.9°
O	C6	C5	C4	168.1°	179.1°
O	C6	C7	H3	67.6°	54.6°
O	C6	C7	H4	173.1°	174.6°
C6	C5	C	C4	176.6°	180.0°
C6	C5	C	C1	174.7°	179.5°
C6	C5	C4	C9	5.7°	0.0°
C6	C5	C4	C3	175.0°	179.3°
C5	C6	C7	H3	49.2°	65.7°
C5	C6	C7	H4	70.2°	54.3°
N1	C11	O3	C2	175.8°	4.9°
N1	C11	C12	H11	179.8°	180.0°
C11	N1	C14	H13	178.6°	179.5°
C11	O3	C2	C1	67.6°	94.6°
C11	O3	C2	C3	113.0°	85.5°
O3	C11	C12	H11	2.2°	0.2°
C5	C	C1	C2	0.9°	0.1°
C	C5	C4	C9	178.3°	180.0°
C	C5	C4	C3	0.9°	0.7°
C5	C	C1	H1	179.1°	179.7°
C	C5	C6	H15	133.6°	120.4°
C1	C	C5	C4	1.9°	0.5°
C	C1	C2	H1	180.0°	179.7°
C	C1	C2	C3	1.0°	0.3°
C	C1	C2	O3	179.6°	179.8°
C5	C4	C9	C3	179.2°	179.2°
C5	C4	C3	C2	1.0°	0.5°
C5	C4	C3	C10	177.0°	179.5°
C5	C4	C9	H5	89.6°	95.9°
C5	C4	C9	H6	150.4°	144.1°
C5	C4	C9	H7	30.4°	24.1°
C4	C5	C6	H15	50.1°	59.6°
C1	C2	C3	C4	2.0°	0.1°
C1	C2	C3	O3	179.4°	179.9°
C1	C2	C3	C10	176.0°	180.0°
C9	C4	C3	C2	179.8°	179.7°
C9	C4	C3	C10	2.3°	0.3°
C4	C9	H5	H6	120.0°	120.0°
C4	C9	H5	H7	120.0°	120.0°
C4	C9	H6	H7	120.0°	120.0°
C4	C3	C2	C10	177.9°	180.0°
C4	C3	C2	O3	178.7°	180.0°
C3	C4	C9	H5	89.6°	84.9°
C3	C4	C9	H6	30.4°	35.1°
C3	C4	C9	H7	150.4°	155.1°
C4	C3	C10	H8	89.0°	90.0°
C4	C3	C10	H9	151.0°	30.0°
C4	C3	C10	H10	31.0°	150.0°
C3	C2	C1	H1	179.0°	180.0°
C2	C3	C10	H8	88.9°	90.0°
C2	C3	C10	H9	31.1°	150.1°
C2	C3	C10	H10	151.0°	30.0°
O3	C2	C3	C10	3.4°	0.1°
O3	C2	C1	H1	0.4°	0.1°
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	H15	170.7°	174.7°
H4	C7	C6	H15	51.4°	65.3°
H5	C9	H6	H7	120.0°	120.0°
H8	C10	H9	H10	120.0°	120.0°
H12	C13	C14	H13	1.5°	0.0°

Release date:	2015-08-05
Definition date:	2014-11-19
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	4WYY