V3P

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
I6	C61	sing	2.09Å	1.99Å
C51	C61	doub	1.38Å	1.38Å	Aromatic
C51	C41	sing	1.38Å	1.37Å	Aromatic
C61	C11	sing	1.38Å	1.37Å	Aromatic
C41	C31	doub	1.39Å	1.40Å	Aromatic
C11	C21	doub	1.38Å	1.34Å	Aromatic
C31	C21	sing	1.39Å	1.39Å	Aromatic
C31	S1	sing	1.76Å	1.80Å
O2	C2	sing	1.43Å	1.42Å
S1	C1	sing	1.81Å	1.88Å
C2	C1	sing	1.53Å	1.55Å
C2	C3	sing	1.53Å	1.54Å
C1	O5	sing	1.43Å	1.43Å
O3	C3	sing	1.43Å	1.42Å
C3	C4	sing	1.53Å	1.54Å
O5	C5	sing	1.43Å	1.43Å
C4	C5	sing	1.53Å	1.54Å
C4	S4	sing	1.81Å	1.86Å
C5	C6	sing	1.53Å	1.52Å
C6	O6	sing	1.43Å	1.42Å
C4	H4	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C5	H5	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
O6	HO6	sing	0.97Å	0.95Å
S4	HS4	sing	1.34Å	1.30Å
C11	H12	sing	1.08Å	1.08Å
C21	H13	sing	1.08Å	1.08Å
C41	H14	sing	1.08Å	1.08Å
C51	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
I6	C61	C51	120.5°	120.0°
I6	C61	C11	117.0°	119.9°
C61	C51	C41	118.1°	120.1°
C51	C61	C11	122.5°	120.1°
C61	C51	H15	120.9°	119.9°
C51	C41	C31	120.1°	119.9°
C51	C41	H14	119.9°	120.1°
C41	C51	H15	120.9°	120.0°
C61	C11	C21	119.1°	120.1°
C61	C11	H12	120.4°	119.9°
C41	C31	C21	119.2°	119.8°
C41	C31	S1	122.0°	120.1°
C31	C41	H14	120.0°	120.0°
C11	C21	C31	121.0°	119.9°
C21	C11	H12	120.5°	120.0°
C11	C21	H13	119.5°	120.1°
C21	C31	S1	118.8°	120.1°
C31	C21	H13	119.5°	120.0°
C31	S1	C1	96.9°	103.0°
O2	C2	C1	108.9°	109.6°
O2	C2	C3	108.4°	109.5°
O2	C2	H2	109.7°	109.5°
C2	O2	HO2	109.5°	114.0°
S1	C1	C2	133.4°	109.5°
S1	C1	O5	99.0°	109.5°
S1	C1	H1	101.1°	109.4°
C1	C2	C3	113.4°	109.2°
C2	C1	O5	111.9°	109.5°
C2	C1	H1	103.6°	109.5°
C1	C2	H2	108.1°	109.6°
C2	C3	O3	109.3°	109.5°
C2	C3	C4	112.5°	109.0°
C3	C2	H2	108.2°	109.5°
C2	C3	H3	108.0°	109.5°
C1	O5	C5	111.9°	114.1°
O5	C1	H1	104.7°	109.5°
O3	C3	C4	109.5°	109.6°
O3	C3	H3	109.5°	109.6°
C3	O3	HO3	109.5°	114.0°
C3	C4	C5	106.8°	109.2°
C3	C4	S4	111.5°	109.5°
C3	C4	H4	109.8°	109.6°
C4	C3	H3	108.0°	109.6°
O5	C5	C4	108.6°	109.4°
O5	C5	C6	107.1°	109.5°
O5	C5	H5	108.9°	109.5°
C5	C4	S4	112.6°	109.5°
C4	C5	C6	116.8°	109.4°
C5	C4	H4	109.8°	109.5°
C4	C5	H5	107.5°	109.5°
S4	C4	H4	106.3°	109.5°
C4	S4	HS4	102.0°	103.0°
C5	C6	O6	110.9°	109.4°
C6	C5	H5	107.7°	109.5°
C5	C6	H61	109.1°	109.5°
C5	C6	H62	109.1°	109.5°
O6	C6	H61	109.1°	109.4°
O6	C6	H62	109.1°	109.5°
C6	O6	HO6	109.5°	114.0°
H61	C6	H62	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
I6	C61	C51	C11	178.2°	179.5°
I6	C61	C51	C41	177.7°	180.0°
I6	C61	C11	C21	178.0°	180.0°
I6	C61	C11	H12	2.0°	0.3°
I6	C61	C51	H15	2.3°	0.4°
C61	C51	C41	H15	180.0°	179.6°
C61	C51	C41	C31	0.1°	0.3°
C51	C61	C11	C21	0.3°	0.5°
C51	C61	C11	H12	179.7°	179.8°
C61	C51	C41	H14	179.9°	179.8°
C41	C51	C61	C11	0.5°	0.5°
C51	C41	C31	H14	180.0°	180.0°
C51	C41	C31	C21	0.5°	0.0°
C51	C41	C31	S1	177.2°	180.0°
C61	C11	C21	H12	180.0°	179.7°
C61	C11	C21	C31	0.3°	0.3°
C61	C11	C21	H13	179.7°	179.8°
C11	C61	C51	H15	179.5°	179.9°
C41	C31	C21	C11	0.6°	0.1°
C41	C31	C21	S1	177.7°	180.0°
C41	C31	S1	C1	174.8°	0.0°
C41	C31	C21	H13	179.4°	180.0°
C31	C41	C51	H15	179.9°	179.8°
C11	C21	C31	H13	180.0°	179.9°
C11	C21	C31	S1	177.1°	180.0°
C21	C31	S1	C1	2.9°	180.0°
C31	C21	C11	H12	179.7°	180.0°
C21	C31	C41	H14	179.6°	180.0°
C31	S1	C1	C2	91.1°	175.0°
C31	S1	C1	O5	136.9°	65.0°
C31	S1	C1	H1	29.9°	55.0°
S1	C31	C21	H13	2.9°	0.1°
S1	C31	C41	H14	2.8°	0.0°
O2	C2	C1	S1	68.4°	62.5°
O2	C2	C1	C3	120.9°	119.9°
O2	C2	C1	H2	119.1°	120.2°
O2	C2	C3	H2	119.0°	120.1°
O2	C2	C1	O5	163.8°	177.5°
O2	C2	C3	O3	74.7°	63.2°
O2	C2	C3	C4	163.5°	176.9°
O2	C2	C1	H1	51.6°	57.5°
O2	C2	C3	H3	44.4°	57.0°
S1	C1	C2	O5	127.7°	120.0°
S1	C1	C2	H1	120.1°	120.0°
S1	C1	C2	C3	170.7°	177.6°
S1	C1	O5	H1	104.1°	120.0°
S1	C1	O5	C5	158.3°	178.8°
S1	C1	C2	H2	50.7°	57.7°
C1	C2	C3	H2	119.9°	119.9°
C2	C1	O5	H1	111.5°	120.1°
C1	C2	C3	O3	164.1°	176.8°
C1	C2	C3	C4	42.3°	57.0°
C2	C1	O5	C5	57.3°	61.2°
C1	C2	O2	HO2	180.0°	59.9°
C1	C2	C3	H3	76.8°	62.9°
C3	C2	C1	O5	43.0°	57.6°
C2	C3	O3	C4	123.7°	119.6°
C2	C3	O3	H3	118.1°	120.2°
C2	C3	C4	H3	119.1°	119.9°
C2	C3	C4	C5	51.9°	57.0°
C2	C3	C4	S4	175.3°	176.9°
C2	C3	C4	H4	67.1°	63.0°
C3	C2	C1	H1	69.3°	62.4°
C3	C2	O2	HO2	56.1°	179.6°
C2	C3	O3	HO3	180.0°	60.0°
C1	O5	C5	C4	69.8°	61.1°
C1	O5	C5	C6	163.2°	178.9°
O5	C1	C2	H2	77.0°	62.3°
C1	O5	C5	H5	47.0°	58.9°
O3	C3	C4	H3	119.1°	120.3°
O3	C3	C4	C5	173.7°	176.8°
O3	C3	C4	S4	62.9°	63.2°
O3	C3	C4	H4	54.6°	56.9°
O3	C3	C2	H2	44.3°	56.9°
C3	C4	C5	O5	65.1°	57.6°
C3	C4	C5	S4	122.7°	119.9°
C3	C4	C5	H4	119.0°	119.9°
C3	C4	S4	H4	119.7°	120.2°
C3	C4	C5	C6	173.7°	177.6°
C4	C3	C2	H2	77.6°	63.0°
C4	C3	O3	HO3	56.3°	179.5°
C3	C4	C5	H5	52.6°	62.4°
C3	C4	S4	HS4	180.0°	60.3°
O5	C5	C4	C6	121.2°	120.0°
O5	C5	C4	H5	117.7°	120.0°
O5	C5	C4	S4	172.2°	177.5°
O5	C5	C6	H5	117.1°	120.1°
O5	C5	C6	O6	59.5°	65.1°
O5	C5	C4	H4	53.9°	62.3°
C5	O5	C1	H1	54.3°	58.9°
O5	C5	C6	H61	179.7°	175.0°
O5	C5	C6	H62	60.7°	54.9°
C5	C4	S4	H4	120.3°	120.1°
C4	C5	C6	H5	121.0°	120.0°
C4	C5	C6	O6	178.5°	175.0°
C5	C4	C3	H3	67.2°	62.9°
C4	C5	C6	H61	58.3°	55.0°
C4	C5	C6	H62	61.2°	65.0°
C5	C4	S4	HS4	60.0°	180.0°
S4	C4	C5	C6	51.0°	62.5°
S4	C4	C3	H3	56.2°	57.0°
S4	C4	C5	H5	70.1°	57.5°
C5	C6	O6	H61	120.2°	120.0°
C5	C6	O6	H62	120.2°	120.0°
C6	C5	C4	H4	67.2°	57.6°
C5	C6	H61	H62	119.3°	120.0°
C5	C6	O6	HO6	180.0°	180.0°
O6	C6	C5	H5	57.5°	55.0°
O6	C6	H61	H62	119.4°	120.0°
H4	C4	C3	H3	173.8°	177.2°
H4	C4	C5	H5	171.6°	177.6°
H4	C4	S4	HS4	60.4°	59.9°
H1	C1	C2	H2	170.8°	177.7°
H2	C2	O2	HO2	61.9°	60.2°
H2	C2	C3	H3	163.3°	177.1°
H3	C3	O3	HO3	61.9°	60.2°
H5	C5	C6	H61	62.7°	65.0°
H5	C5	C6	H62	177.8°	175.0°
H61	C6	O6	HO6	59.8°	60.0°
H62	C6	O6	HO6	59.7°	60.0°
H12	C11	C21	H13	0.3°	0.1°
H14	C41	C51	H15	0.1°	0.2°

Release date:	2020-07-01
Definition date:	2020-06-21
Last modified:	2020-07-17
Release status:	REL
Processing site:	RCSB
Derived from:	1F9O