0I6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C	sing	1.53Å	1.57Å
O	C	sing	1.43Å	1.44Å
C	C11	sing	1.53Å	1.51Å
C11	SE	sing	1.96Å	2.04Å
SE	C12	sing	1.96Å	1.92Å
C12	C13	doub	1.38Å	1.40Å	Aromatic
C12	C17	sing	1.38Å	1.38Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C17	C16	doub	1.38Å	1.38Å	Aromatic
C14	C15	doub	1.38Å	1.39Å	Aromatic
C16	C15	sing	1.38Å	1.39Å	Aromatic
C15	S	sing	1.76Å	1.77Å
O4	S	doub	1.42Å	1.45Å
S	N	sing	1.66Å	1.59Å
S	O5	doub	1.42Å	1.52Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
N	H4	sing	0.97Å	1.00Å
N	H5	sing	0.97Å	1.00Å
C14	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C17	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
O	H13	sing	0.97Å	0.95Å
C1	TE	sing	2.18Å	30.82Å
TE	C2	sing	2.18Å	0.00Å
C2	C3	sing	1.38Å	0.00Å	Aromatic
C3	C4	doub	1.39Å	0.00Å	Aromatic
C4	C5	sing	1.39Å	0.00Å	Aromatic
C5	C6	doub	1.39Å	0.00Å	Aromatic
C6	C7	sing	1.39Å	0.00Å	Aromatic
C7	C2	doub	1.38Å	0.00Å	Aromatic
C4	O1	sing	1.36Å	0.00Å
C5	O2	sing	1.36Å	0.00Å
C6	O3	sing	1.36Å	0.00Å
C3	H3	sing	1.08Å	0.00Å
C7	H14	sing	1.08Å	0.00Å
O1	C8	sing	1.43Å	0.00Å
O2	C9	sing	1.43Å	0.00Å
O3	C10	sing	1.43Å	0.00Å
C8	H15	sing	1.09Å	0.00Å
C8	H16	sing	1.09Å	0.00Å
C8	H17	sing	1.09Å	0.00Å
C9	H18	sing	1.09Å	0.00Å
C9	H19	sing	1.09Å	0.00Å
C9	H20	sing	1.09Å	0.00Å
C10	H21	sing	1.09Å	0.00Å
C10	H22	sing	1.09Å	0.00Å
C10	H23	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	O	112.3°	109.5°
C1	C	C11	116.1°	109.4°
C	C1	H1	119.4°	109.5°
C	C1	H2	119.4°	109.5°
C1	C	H12	105.8°	109.5°
C	C1	TE	63.6°	109.4°
O	C	C11	108.3°	109.5°
O	C	H12	107.4°	109.5°
C	O	H13	109.5°	114.0°
C	C11	SE	120.4°	109.4°
C	C11	H10	106.7°	109.5°
C	C11	H11	106.7°	109.5°
C11	C	H12	106.5°	109.5°
C11	SE	C12	121.0°	101.0°
SE	C11	H10	106.7°	109.4°
SE	C11	H11	106.7°	109.5°
SE	C12	C13	123.9°	120.0°
SE	C12	C17	114.1°	120.0°
C13	C12	C17	122.0°	120.0°
C12	C13	C14	118.7°	120.0°
C12	C13	H7	120.7°	120.0°
C12	C17	C16	119.1°	120.0°
C12	C17	H9	120.4°	120.0°
C13	C14	C15	119.4°	120.0°
C13	C14	H6	120.3°	120.0°
C14	C13	H7	120.6°	120.0°
C17	C16	C15	119.6°	120.0°
C17	C16	H8	120.2°	120.0°
C16	C17	H9	120.5°	120.0°
C14	C15	C16	121.2°	120.0°
C14	C15	S	120.1°	120.0°
C15	C14	H6	120.3°	120.1°
C16	C15	S	118.7°	120.0°
C15	C16	H8	120.2°	120.0°
C15	S	O4	107.4°	106.4°
C15	S	N	103.9°	107.3°
C15	S	O5	107.8°	106.4°
O4	S	N	111.9°	106.4°
O4	S	O5	116.9°	123.2°
N	S	O5	108.1°	106.4°
S	N	H4	109.5°	120.1°
S	N	H5	109.5°	119.9°
H1	C1	H2	109.5°	109.5°
H1	C1	TE	119.4°	109.5°
H2	C1	TE	119.4°	109.5°
H4	N	H5	109.5°	120.0°
H10	C11	H11	109.5°	109.5°
C1	TE	C2	90.0°	109.4°
TE	C2	C3	90.0°	119.9°
TE	C2	C7	90.0°	119.9°
C2	C3	C4	90.0°	120.1°
C3	C2	C7	90.0°	120.2°
C2	C3	H3	90.0°	119.9°
C3	C4	C5	90.0°	119.9°
C3	C4	O1	90.0°	120.0°
C4	C3	H3	90.0°	120.0°
C4	C5	C6	90.0°	119.8°
C5	C4	O1	90.0°	120.0°
C4	C5	O2	90.0°	120.1°
C5	C6	C7	90.0°	119.9°
C6	C5	O2	90.0°	120.1°
C5	C6	O3	90.0°	120.0°
C6	C7	C2	90.0°	120.1°
C7	C6	O3	90.0°	120.1°
C6	C7	H14	90.0°	120.0°
C2	C7	H14	90.0°	120.0°
C4	O1	C8	90.0°	117.0°
C5	O2	C9	90.0°	117.0°
C6	O3	C10	90.0°	117.0°
O1	C8	H15	90.0°	109.4°
O1	C8	H16	90.0°	109.5°
O1	C8	H17	90.0°	109.5°
O2	C9	H18	90.0°	109.4°
O2	C9	H19	90.0°	109.5°
O2	C9	H20	90.0°	109.5°
O3	C10	H21	90.0°	109.5°
O3	C10	H22	90.0°	109.5°
O3	C10	H23	90.0°	109.5°
H15	C8	H16	90.0°	109.5°
H15	C8	H17	90.0°	109.5°
H16	C8	H17	90.0°	109.5°
H18	C9	H19	90.0°	109.5°
H18	C9	H20	90.0°	109.5°
H19	C9	H20	90.0°	109.5°
H21	C10	H22	90.0°	109.5°
H21	C10	H23	90.0°	109.4°
H22	C10	H23	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	O	C11	129.6°	120.0°
C1	C	O	H12	115.8°	120.0°
C1	C	C11	H12	117.5°	120.0°
C1	C	C11	SE	108.7°	175.0°
C	C1	H1	H2	142.8°	120.0°
C	C1	H1	TE	74.4°	120.0°
C	C1	H2	TE	74.4°	120.0°
C1	C	C11	H10	12.8°	65.0°
C1	C	C11	H11	129.7°	55.0°
C1	C	O	H13	180.0°	60.0°
C	C1	TE	C2	90.0°	180.0°
O	C	C11	H12	115.2°	120.0°
O	C	C11	SE	123.9°	65.0°
O	C	C1	H1	175.0°	55.0°
O	C	C1	H2	35.8°	175.0°
O	C	C11	H10	114.6°	55.0°
O	C	C11	H11	2.4°	175.0°
O	C	C1	TE	74.6°	65.0°
C	C11	SE	H10	121.5°	120.0°
C	C11	SE	H11	121.5°	120.0°
C	C11	SE	C12	20.2°	180.0°
C11	C	C1	H1	59.7°	65.0°
C11	C	C1	H2	161.2°	55.0°
C	C11	H10	H11	115.1°	120.0°
C11	C	O	H13	50.4°	60.0°
C11	C	C1	TE	50.8°	175.0°
C11	SE	C12	C13	42.7°	90.0°
C11	SE	C12	C17	138.8°	89.7°
SE	C11	H10	H11	115.1°	120.0°
SE	C11	C	H12	8.7°	55.0°
SE	C12	C13	C17	178.4°	179.7°
SE	C12	C13	C14	178.3°	180.0°
SE	C12	C17	C16	178.4°	180.0°
SE	C12	C13	H7	1.7°	0.0°
SE	C12	C17	H9	1.6°	0.0°
C12	SE	C11	H10	141.7°	60.0°
C12	SE	C11	H11	101.3°	60.0°
C12	C13	C14	H7	180.0°	179.9°
C13	C12	C17	C16	0.1°	0.3°
C12	C13	C14	C15	0.5°	0.1°
C12	C13	C14	H6	179.5°	180.0°
C13	C12	C17	H9	179.8°	179.7°
C17	C12	C13	C14	0.1°	0.3°
C12	C17	C16	H9	180.0°	180.0°
C12	C17	C16	C15	0.5°	0.0°
C17	C12	C13	H7	179.8°	179.7°
C12	C17	C16	H8	179.5°	180.0°
C13	C14	C15	H6	180.0°	180.0°
C13	C14	C15	C16	0.9°	0.3°
C13	C14	C15	S	176.7°	180.0°
C17	C16	C15	C14	0.9°	0.3°
C17	C16	C15	H8	180.0°	180.0°
C17	C16	C15	S	176.7°	179.9°
C14	C15	C16	S	177.6°	179.8°
C14	C15	S	O4	25.2°	156.5°
C14	C15	S	N	143.8°	89.9°
C14	C15	S	O5	101.6°	23.6°
C15	C14	C13	H7	179.5°	180.0°
C14	C15	C16	H8	179.2°	179.7°
C16	C15	S	O4	152.4°	23.3°
C16	C15	S	N	33.8°	90.3°
C16	C15	S	O5	80.8°	156.2°
C16	C15	C14	H6	179.2°	179.7°
C15	C16	C17	H9	179.5°	180.0°
C15	S	O4	N	113.4°	114.1°
C15	S	O4	O5	121.2°	122.9°
C15	S	N	O5	114.4°	113.5°
C15	S	N	H4	180.0°	180.0°
C15	S	N	H5	60.0°	0.1°
S	C15	C14	H6	3.3°	0.1°
S	C15	C16	H8	3.3°	0.1°
O4	S	N	O5	130.1°	132.9°
O4	S	N	H4	64.5°	66.4°
O4	S	N	H5	55.5°	113.5°
S	N	H4	H5	120.0°	179.9°
O5	S	N	H4	65.6°	66.5°
O5	S	N	H5	174.4°	113.6°
H1	C1	H2	TE	142.8°	120.0°
H1	C1	C	H12	58.2°	175.0°
H1	C1	TE	C2	90.0°	60.0°
H2	C1	C	H12	81.0°	65.0°
H2	C1	TE	C2	90.0°	60.0°
H6	C14	C13	H7	0.5°	0.0°
H8	C16	C17	H9	0.5°	0.0°
H10	C11	C	H12	130.2°	175.0°
H11	C11	C	H12	112.8°	65.0°
H12	C	O	H13	64.2°	180.0°
H12	C	C1	TE	168.6°	55.0°
C1	TE	C2	C3	90.0°	90.0°
C1	TE	C2	C7	90.0°	90.3°
TE	C2	C3	C7	90.0°	179.7°
TE	C2	C3	C4	90.0°	180.0°
TE	C2	C7	C6	90.0°	179.7°
TE	C2	C3	H3	90.0°	0.0°
TE	C2	C7	H14	90.0°	0.3°
C2	C3	C4	H3	90.0°	180.0°
C2	C3	C4	C5	90.0°	0.1°
C3	C2	C7	C6	90.0°	0.6°
C2	C3	C4	O1	90.0°	180.0°
C3	C2	C7	H14	90.0°	180.0°
C3	C4	C5	O1	90.0°	179.9°
C3	C4	C5	C6	90.0°	0.1°
C4	C3	C2	C7	90.0°	0.4°
C3	C4	C5	O2	90.0°	180.0°
C3	C4	O1	C8	90.0°	0.1°
C4	C5	C6	O2	90.0°	179.9°
C4	C5	C6	C7	90.0°	0.3°
C4	C5	C6	O3	90.0°	180.0°
C5	C4	C3	H3	90.0°	179.9°
C5	C4	O1	C8	90.0°	180.0°
C4	C5	O2	C9	90.0°	90.0°
C5	C6	C7	O3	90.0°	179.7°
C5	C6	C7	C2	90.0°	0.6°
C6	C5	C4	O1	90.0°	180.0°
C5	C6	C7	H14	90.0°	180.0°
C6	C5	O2	C9	90.0°	90.1°
C5	C6	O3	C10	90.0°	180.0°
C6	C7	C2	H14	90.0°	179.4°
C7	C6	C5	O2	90.0°	179.8°
C7	C6	O3	C10	90.0°	0.3°
C2	C7	C6	O3	90.0°	179.7°
C7	C2	C3	H3	90.0°	179.7°
O1	C4	C5	O2	90.0°	0.1°
O1	C4	C3	H3	90.0°	0.0°
C4	O1	C8	H15	90.0°	60.1°
C4	O1	C8	H16	90.0°	180.0°
C4	O1	C8	H17	90.0°	59.9°
O2	C5	C6	O3	90.0°	0.1°
C5	O2	C9	H18	90.0°	60.0°
C5	O2	C9	H19	90.0°	60.0°
C5	O2	C9	H20	90.0°	180.0°
O3	C6	C7	H14	90.0°	0.3°
C6	O3	C10	H21	90.0°	60.0°
C6	O3	C10	H22	90.0°	180.0°
C6	O3	C10	H23	90.0°	60.0°
O1	C8	H15	H16	90.0°	120.0°
O1	C8	H15	H17	90.0°	120.0°
O1	C8	H16	H17	90.0°	120.0°
O2	C9	H18	H19	90.0°	120.0°
O2	C9	H18	H20	90.0°	120.0°
O2	C9	H19	H20	90.0°	120.0°
O3	C10	H21	H22	90.0°	120.0°
O3	C10	H21	H23	90.0°	119.9°
O3	C10	H22	H23	90.0°	120.0°
H15	C8	H16	H17	90.0°	120.0°
H18	C9	H19	H20	90.0°	120.0°
H21	C10	H22	H23	90.0°	120.0°

Release date:	2022-06-22
Definition date:	2021-06-07
Last modified:	2022-08-22
Release status:	REL
Processing site:	PDBE
Derived from:	7ORP