WB6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.47Å
C1	C2	sing	1.53Å	1.49Å
C2	C3	sing	1.53Å	1.52Å
C3	N	sing	1.46Å	1.47Å
C3	C4	sing	1.53Å	1.52Å
N	C5	sing	1.47Å	1.46Å
N	S	sing	1.66Å	1.61Å
O1	S	doub	1.42Å	1.42Å
O	S	doub	1.42Å	1.42Å
S	C6	sing	1.76Å	1.64Å
C6	N2	sing	1.34Å	1.39Å	Aromatic
C6	C7	doub	1.35Å	1.35Å	Aromatic
CL	C7	sing	1.74Å	1.66Å
N2	C8	doub	1.30Å	1.31Å	Aromatic
C7	N1	sing	1.37Å	1.36Å	Aromatic
C8	N1	sing	1.35Å	1.33Å	Aromatic
N1	C9	sing	1.47Å	1.46Å
C8	H1	sing	1.08Å	1.08Å
C9	H2	sing	1.09Å	1.10Å
C9	H3	sing	1.09Å	1.10Å
C9	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C4	H10	sing	1.09Å	1.10Å
C4	H11	sing	1.09Å	1.10Å
C4	H12	sing	1.09Å	1.10Å
C3	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å
C	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	111.0°	109.5°
C	C1	H5	109.1°	109.4°
C	C1	H6	109.1°	109.5°
C1	C	H16	109.5°	109.4°
C1	C	H17	109.5°	109.5°
C1	C	H18	109.5°	109.4°
C1	C2	C3	113.7°	109.5°
C2	C1	H5	109.1°	109.5°
C2	C1	H6	109.1°	109.5°
C1	C2	H14	108.4°	109.5°
C1	C2	H15	108.4°	109.5°
C2	C3	N	109.4°	109.5°
C2	C3	C4	110.9°	109.5°
C2	C3	H13	107.1°	109.5°
C3	C2	H14	108.4°	109.5°
C3	C2	H15	108.4°	109.5°
N	C3	C4	114.3°	109.4°
C3	N	C5	118.8°	120.0°
C3	N	S	122.0°	120.0°
N	C3	H13	107.7°	109.5°
C3	C4	H10	109.5°	109.5°
C3	C4	H11	109.5°	109.4°
C3	C4	H12	109.5°	109.5°
C4	C3	H13	107.1°	109.4°
C5	N	S	115.8°	120.0°
N	C5	H7	109.5°	109.5°
N	C5	H8	109.5°	109.4°
N	C5	H9	109.5°	109.5°
N	S	O1	107.5°	106.4°
N	S	O	106.7°	106.4°
N	S	C6	108.6°	107.2°
O1	S	O	120.1°	123.2°
O1	S	C6	110.8°	106.4°
O	S	C6	102.6°	106.4°
S	C6	N2	119.0°	126.0°
S	C6	C7	134.3°	126.0°
N2	C6	C7	106.7°	108.0°
C6	N2	C8	106.0°	109.3°
C6	C7	CL	131.7°	126.6°
C6	C7	N1	109.0°	106.8°
CL	C7	N1	119.1°	126.6°
N2	C8	N1	113.1°	108.7°
N2	C8	H1	123.5°	125.6°
C7	N1	C8	105.2°	107.3°
C7	N1	C9	126.5°	126.4°
C8	N1	C9	128.2°	126.3°
N1	C8	H1	123.5°	125.7°
N1	C9	H2	109.5°	109.5°
N1	C9	H3	109.5°	109.5°
N1	C9	H4	109.5°	109.4°
H2	C9	H3	109.5°	109.5°
H2	C9	H4	109.5°	109.4°
H3	C9	H4	109.5°	109.5°
H5	C1	H6	109.5°	109.5°
H7	C5	H8	109.4°	109.5°
H7	C5	H9	109.5°	109.5°
H8	C5	H9	109.5°	109.4°
H10	C4	H11	109.5°	109.4°
H10	C4	H12	109.5°	109.5°
H11	C4	H12	109.4°	109.5°
H14	C2	H15	109.5°	109.4°
H16	C	H17	109.4°	109.5°
H16	C	H18	109.4°	109.5°
H17	C	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	H5	120.2°	119.9°
C	C1	C2	H6	120.2°	120.0°
C	C1	C2	C3	176.3°	180.0°
C	C1	H5	H6	119.3°	120.0°
C	C1	C2	H14	63.1°	60.0°
C	C1	C2	H15	55.7°	60.0°
C1	C	H16	H17	120.0°	120.0°
C1	C	H16	H18	120.0°	120.0°
C1	C	H17	H18	120.0°	120.0°
C1	C2	C3	H14	120.6°	120.0°
C1	C2	C3	H15	120.6°	120.0°
C1	C2	C3	N	61.9°	65.0°
C1	C2	C3	C4	171.2°	175.0°
C2	C1	H5	H6	119.3°	120.0°
C1	C2	C3	H13	54.6°	55.0°
C1	C2	H14	H15	118.0°	120.0°
C2	C1	C	H16	180.0°	60.0°
C2	C1	C	H17	60.0°	60.0°
C2	C1	C	H18	60.0°	180.0°
C2	C3	N	C4	125.0°	120.0°
C2	C3	N	H13	116.1°	120.0°
C2	C3	C4	H13	116.6°	120.0°
C2	C3	N	C5	82.2°	60.0°
C2	C3	N	S	119.4°	120.0°
C3	C2	C1	H5	56.1°	60.0°
C3	C2	C1	H6	63.5°	60.0°
C2	C3	C4	H10	180.0°	60.0°
C2	C3	C4	H11	60.0°	60.0°
C2	C3	C4	H12	60.0°	180.0°
C3	C2	H14	H15	118.1°	120.0°
N	C3	C4	H13	119.2°	120.0°
C3	N	C5	S	159.7°	179.9°
C3	N	S	O1	37.6°	156.5°
C3	N	S	O	167.7°	23.5°
C3	N	S	C6	82.3°	90.0°
C3	N	C5	H7	180.0°	90.0°
C3	N	C5	H8	60.0°	150.0°
C3	N	C5	H9	60.0°	30.1°
N	C3	C4	H10	55.8°	60.0°
N	C3	C4	H11	64.3°	180.0°
N	C3	C4	H12	175.8°	60.0°
N	C3	C2	H14	58.8°	55.0°
N	C3	C2	H15	177.5°	175.0°
C4	C3	N	C5	42.8°	60.0°
C4	C3	N	S	115.6°	120.0°
C3	C4	H10	H11	120.0°	119.9°
C3	C4	H10	H12	120.0°	120.1°
C3	C4	H11	H12	120.0°	120.0°
C4	C3	C2	H14	68.2°	65.0°
C4	C3	C2	H15	50.6°	55.0°
C5	N	S	O1	163.4°	23.5°
C5	N	S	O	33.3°	156.4°
C5	N	S	C6	76.6°	90.1°
N	C5	H7	H8	120.0°	120.0°
N	C5	H7	H9	120.0°	120.1°
N	C5	H8	H9	120.0°	120.0°
C5	N	C3	H13	161.7°	179.9°
N	S	O1	O	122.1°	123.0°
N	S	O1	C6	118.6°	114.0°
N	S	O	C6	114.1°	114.0°
N	S	C6	N2	102.4°	30.0°
N	S	C6	C7	78.9°	150.1°
S	N	C5	H7	20.3°	89.9°
S	N	C5	H8	140.3°	30.1°
S	N	C5	H9	99.7°	150.0°
S	N	C3	H13	3.3°	0.0°
O1	S	O	C6	123.4°	123.0°
O1	S	C6	N2	139.8°	83.5°
O1	S	C6	C7	39.0°	96.4°
O	S	C6	N2	10.4°	143.5°
O	S	C6	C7	168.4°	36.5°
S	C6	N2	C7	179.1°	179.9°
S	C6	C7	CL	6.1°	0.0°
S	C6	N2	C8	179.8°	180.0°
S	C6	C7	N1	179.6°	179.9°
N2	C6	C7	CL	172.8°	179.9°
N2	C6	C7	N1	1.5°	0.2°
C6	N2	C8	N1	0.4°	0.1°
C6	N2	C8	H1	179.6°	179.9°
C6	C7	CL	N1	173.8°	179.9°
C7	C6	N2	C8	1.1°	0.1°
C6	C7	N1	C8	1.2°	0.3°
C6	C7	N1	C9	178.8°	180.0°
CL	C7	N1	C8	173.8°	179.8°
CL	C7	N1	C9	3.7°	0.1°
N2	C8	N1	C7	0.5°	0.2°
N2	C8	N1	H1	180.0°	180.0°
N2	C8	N1	C9	178.0°	180.0°
C7	N1	C8	C9	177.5°	179.8°
C7	N1	C8	H1	179.5°	179.7°
C7	N1	C9	H2	180.0°	90.0°
C7	N1	C9	H3	60.0°	150.0°
C7	N1	C9	H4	60.0°	30.0°
C8	N1	C9	H2	3.0°	90.3°
C8	N1	C9	H3	123.0°	29.8°
C8	N1	C9	H4	117.0°	149.8°
C9	N1	C8	H1	2.0°	0.0°
N1	C9	H2	H3	120.0°	120.1°
N1	C9	H2	H4	120.0°	119.9°
N1	C9	H3	H4	120.0°	120.0°
H2	C9	H3	H4	120.0°	120.0°
H5	C1	C2	H14	176.7°	60.0°
H5	C1	C2	H15	64.5°	179.9°
H5	C1	C	H16	59.8°	179.9°
H5	C1	C	H17	60.2°	60.0°
H5	C1	C	H18	179.7°	60.1°
H6	C1	C2	H14	57.2°	180.0°
H6	C1	C2	H15	175.9°	60.0°
H6	C1	C	H16	59.8°	60.0°
H6	C1	C	H17	179.8°	180.0°
H6	C1	C	H18	60.2°	60.0°
H7	C5	H8	H9	120.0°	120.0°
H10	C4	H11	H12	120.0°	120.0°
H10	C4	C3	H13	63.4°	180.0°
H11	C4	C3	H13	176.6°	60.0°
H12	C4	C3	H13	56.6°	60.0°
H13	C3	C2	H14	175.2°	175.0°
H13	C3	C2	H15	66.0°	65.0°
H16	C	H17	H18	119.9°	120.1°

Release date:	2022-11-02
Definition date:	2022-09-02
Last modified:	2022-10-28
Release status:	REL
Processing site:	RCSB
Derived from:	7FKJ