BX6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C5	doub	1.38Å	1.36Å	Aromatic
C6	C1	sing	1.38Å	1.38Å	Aromatic
C5	C4	sing	1.38Å	1.38Å	Aromatic
C1	C2	doub	1.38Å	1.41Å	Aromatic
C4	C3	doub	1.38Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C2	C7	sing	1.51Å	1.58Å
C7	C8	sing	1.53Å	1.58Å
C8	B16	sing	1.57Å	1.60Å
C8	N9	sing	1.46Å	1.44Å
O18	B16	sing	1.42Å	1.35Å
B16	O17	sing	1.42Å	1.38Å
N9	C10	sing	1.35Å	1.45Å
C13	S14	sing	1.81Å	1.81Å
C13	C12	sing	1.53Å	1.52Å
C10	O11	doub	1.21Å	1.19Å
C10	C12	sing	1.51Å	1.54Å
C12	C15	sing	1.53Å	1.53Å
C1	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
N9	H9	sing	0.97Å	1.00Å
C12	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
S14	H13	sing	1.35Å	1.30Å
C15	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C15	H16	sing	1.09Å	1.10Å
O17	H17	sing	0.97Å	0.95Å
O18	H18	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C6	C1	119.1°	120.0°
C6	C5	C4	118.3°	120.0°
C6	C5	H4	120.9°	120.0°
C5	C6	H5	120.5°	120.0°
C6	C1	C2	125.0°	120.0°
C6	C1	H1	117.5°	120.0°
C1	C6	H5	120.4°	120.0°
C5	C4	C3	122.6°	120.0°
C5	C4	H3	118.7°	120.0°
C4	C5	H4	120.9°	120.0°
C1	C2	C3	114.0°	120.0°
C1	C2	C7	128.0°	120.0°
C2	C1	H1	117.5°	120.0°
C4	C3	C2	121.1°	120.0°
C4	C3	H2	119.5°	120.0°
C3	C4	H3	118.7°	120.0°
C3	C2	C7	118.0°	120.0°
C2	C3	H2	119.5°	119.9°
C2	C7	C8	116.8°	109.5°
C2	C7	H6	107.6°	109.5°
C2	C7	H7	107.6°	109.5°
C7	C8	B16	121.3°	109.5°
C7	C8	N9	108.1°	109.5°
C8	C7	H6	107.6°	109.5°
C8	C7	H7	107.6°	109.5°
C7	C8	H8	107.5°	109.5°
B16	C8	N9	103.1°	109.5°
C8	B16	O18	116.3°	120.0°
C8	B16	O17	120.1°	120.0°
B16	C8	H8	107.2°	109.4°
C8	N9	C10	121.3°	120.0°
N9	C8	H8	109.2°	109.5°
C8	N9	H9	119.3°	120.0°
O18	B16	O17	114.4°	120.0°
B16	O18	H18	109.5°	114.0°
B16	O17	H17	109.5°	114.0°
N9	C10	O11	119.6°	120.0°
N9	C10	C12	117.5°	120.0°
C10	N9	H9	119.4°	120.0°
S14	C13	C12	115.0°	109.5°
S14	C13	H11	108.1°	109.5°
S14	C13	H12	108.1°	109.5°
C13	S14	H13	102.0°	103.0°
C13	C12	C10	104.3°	109.5°
C13	C12	C15	114.7°	109.5°
C13	C12	H10	109.2°	109.5°
C12	C13	H11	108.1°	109.5°
C12	C13	H12	108.1°	109.5°
O11	C10	C12	123.0°	120.0°
C10	C12	C15	110.6°	109.4°
C10	C12	H10	108.9°	109.5°
C15	C12	H10	109.0°	109.5°
C12	C15	H14	109.5°	109.5°
C12	C15	H15	109.5°	109.5°
C12	C15	H16	109.5°	109.5°
H6	C7	H7	109.5°	109.4°
H11	C13	H12	109.5°	109.4°
H14	C15	H15	109.5°	109.5°
H14	C15	H16	109.5°	109.5°
H15	C15	H16	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C6	C1	H5	180.0°	179.5°
C6	C5	C4	H4	180.0°	179.7°
C5	C6	C1	C2	1.2°	0.6°
C6	C5	C4	C3	0.1°	0.3°
C5	C6	C1	H1	178.8°	179.7°
C6	C5	C4	H3	179.9°	179.7°
C1	C6	C5	C4	0.7°	0.6°
C6	C1	C2	H1	180.0°	179.8°
C6	C1	C2	C3	0.9°	0.3°
C6	C1	C2	C7	179.5°	179.8°
C1	C6	C5	H4	179.3°	179.7°
C5	C4	C3	H3	180.0°	180.0°
C5	C4	C3	C2	0.1°	0.0°
C5	C4	C3	H2	179.9°	180.0°
C4	C5	C6	H5	179.3°	180.0°
C1	C2	C3	C4	0.3°	0.0°
C1	C2	C3	C7	179.6°	179.9°
C1	C2	C7	C8	93.9°	95.9°
C1	C2	C3	H2	179.7°	180.0°
C2	C1	C6	H5	178.8°	180.0°
C1	C2	C7	H6	145.1°	144.1°
C1	C2	C7	H7	27.2°	24.1°
C4	C3	C2	H2	180.0°	180.0°
C4	C3	C2	C7	179.9°	179.9°
C3	C4	C5	H4	179.9°	180.0°
C3	C2	C7	C8	86.6°	84.1°
C3	C2	C1	H1	179.0°	180.0°
C2	C3	C4	H3	179.9°	180.0°
C3	C2	C7	H6	34.4°	35.9°
C3	C2	C7	H7	152.3°	155.8°
C2	C7	C8	H6	121.0°	120.0°
C2	C7	C8	H7	121.1°	120.1°
C2	C7	C8	B16	120.5°	176.0°
C2	C7	C8	N9	2.0°	64.0°
C7	C2	C1	H1	0.5°	0.0°
C7	C2	C3	H2	0.1°	0.0°
C2	C7	H6	H7	116.7°	120.1°
C2	C7	C8	H8	115.8°	56.0°
C7	C8	B16	N9	120.9°	120.0°
C7	C8	B16	H8	123.9°	120.0°
C7	C8	N9	H8	116.7°	120.0°
C7	C8	B16	O18	67.3°	35.2°
C7	C8	B16	O17	147.8°	144.8°
C7	C8	N9	C10	100.4°	135.0°
C8	C7	H6	H7	116.7°	120.0°
C7	C8	N9	H9	79.6°	45.0°
B16	C8	N9	H8	113.8°	120.0°
C8	B16	O18	O17	146.9°	180.0°
B16	C8	N9	C10	130.1°	105.0°
B16	C8	C7	H6	118.5°	56.0°
B16	C8	C7	H7	0.6°	63.9°
B16	C8	N9	H9	49.9°	75.0°
C8	B16	O17	H17	180.0°	0.0°
C8	B16	O18	H18	180.0°	5.0°
N9	C8	B16	O18	53.7°	155.2°
N9	C8	B16	O17	91.3°	24.8°
C8	N9	C10	H9	180.0°	180.0°
C8	N9	C10	O11	0.5°	0.0°
C8	N9	C10	C12	179.1°	180.0°
N9	C8	C7	H6	123.0°	176.0°
N9	C8	C7	H7	119.1°	56.1°
O18	B16	C8	H8	168.8°	84.8°
O18	B16	O17	H17	34.4°	179.9°
O17	B16	C8	H8	23.9°	95.3°
O17	B16	O18	H18	33.1°	175.0°
N9	C10	C12	C13	90.7°	180.0°
N9	C10	O11	C12	178.5°	180.0°
N9	C10	C12	C15	145.6°	60.0°
C10	N9	C8	H8	16.3°	15.0°
N9	C10	C12	H10	25.8°	60.0°
S14	C13	C12	H11	120.8°	120.0°
S14	C13	C12	H12	120.8°	120.0°
S14	C13	C12	C10	177.6°	175.0°
S14	C13	C12	C15	61.3°	65.0°
S14	C13	C12	H10	61.3°	55.0°
S14	C13	H11	H12	117.5°	120.0°
C13	C12	C10	O11	87.8°	0.0°
C13	C12	C10	C15	123.7°	120.0°
C13	C12	C10	H10	116.5°	120.0°
C13	C12	C15	H10	122.7°	120.0°
C12	C13	H11	H12	117.5°	120.0°
C12	C13	S14	H13	180.0°	180.0°
C13	C12	C15	H14	180.0°	180.0°
C13	C12	C15	H15	60.0°	59.9°
C13	C12	C15	H16	60.0°	60.0°
O11	C10	C12	C15	35.9°	120.0°
O11	C10	N9	H9	179.5°	180.0°
O11	C10	C12	H10	155.7°	120.0°
C10	C12	C15	H10	119.8°	120.0°
C12	C10	N9	H9	0.9°	0.0°
C10	C12	C13	H11	61.6°	55.0°
C10	C12	C13	H12	56.8°	65.0°
C10	C12	C15	H14	62.5°	60.0°
C10	C12	C15	H15	177.5°	180.0°
C10	C12	C15	H16	57.5°	60.0°
C15	C12	C13	H11	59.5°	175.0°
C15	C12	C13	H12	177.9°	55.0°
C12	C15	H14	H15	120.0°	120.0°
C12	C15	H14	H16	120.0°	120.0°
C12	C15	H15	H16	120.0°	120.0°
H1	C1	C6	H5	1.2°	0.2°
H2	C3	C4	H3	0.0°	0.0°
H3	C4	C5	H4	0.1°	0.0°
H4	C5	C6	H5	0.7°	0.3°
H6	C7	C8	H8	5.2°	63.9°
H7	C7	C8	H8	123.1°	176.1°
H8	C8	N9	H9	163.7°	165.0°
H10	C12	C13	H11	177.9°	65.0°
H10	C12	C13	H12	59.5°	175.0°
H10	C12	C15	H14	57.3°	60.0°
H10	C12	C15	H15	62.7°	60.0°
H10	C12	C15	H16	177.3°	180.0°
H11	C13	S14	H13	59.2°	60.0°
H12	C13	S14	H13	59.2°	60.0°
H14	C15	H15	H16	120.0°	120.0°

Release date:	2019-07-17
Definition date:	2019-03-27
Last modified:	2019-07-12
Release status:	REL
Processing site:	RCSB
Derived from:	6JN3