0SI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C13	doub	1.38Å	1.37Å	Aromatic
C14	C15	sing	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C15	C10	doub	1.38Å	1.38Å	Aromatic
C12	C11	doub	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.51Å	1.50Å
C16	C17	doub	1.37Å	1.36Å	Aromatic
C16	C8	sing	1.39Å	1.40Å	Aromatic
O2	C9	sing	1.43Å	1.44Å
O2	C8	sing	1.36Å	1.35Å
C17	C18	sing	1.40Å	1.41Å	Aromatic
C8	C7	doub	1.38Å	1.37Å	Aromatic
O1	C1	doub	1.22Å	1.23Å
C18	C1	sing	1.47Å	1.45Å
C18	C6	doub	1.41Å	1.43Å	Aromatic
C7	C6	sing	1.39Å	1.41Å	Aromatic
C1	N1	sing	1.34Å	1.38Å
C6	C5	sing	1.48Å	1.44Å
N1	C2	sing	1.39Å	1.35Å
C5	C2	doub	1.38Å	1.38Å	Aromatic
C5	C4	sing	1.45Å	1.45Å	Aromatic
C2	S1	sing	1.76Å	1.73Å	Aromatic
C4	C3	doub	1.32Å	1.37Å	Aromatic
S1	C3	sing	1.75Å	1.72Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C14	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
N1	H9	sing	0.97Å	1.00Å
C3	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å
C17	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C14	C15	120.1°	120.0°
C14	C13	C12	119.7°	120.0°
C13	C14	H2	119.9°	120.0°
C14	C13	H8	120.2°	120.0°
C14	C15	C10	120.6°	120.0°
C15	C14	H2	120.0°	120.0°
C14	C15	H11	119.7°	120.0°
C13	C12	C11	120.3°	120.0°
C13	C12	H7	119.9°	120.0°
C12	C13	H8	120.1°	120.0°
C15	C10	C11	119.0°	120.0°
C15	C10	C9	120.5°	120.0°
C10	C15	H11	119.7°	120.0°
C12	C11	C10	120.3°	120.0°
C12	C11	H3	119.8°	120.0°
C11	C12	H7	119.9°	120.0°
C11	C10	C9	120.5°	120.0°
C10	C11	H3	119.8°	120.0°
C10	C9	O2	109.2°	109.5°
C10	C9	H5	109.5°	109.5°
C10	C9	H6	109.5°	109.5°
C17	C16	C8	120.0°	120.8°
C16	C17	C18	120.1°	119.7°
C17	C16	H12	120.0°	119.6°
C16	C17	H13	119.9°	120.1°
C16	C8	O2	116.4°	119.7°
C16	C8	C7	121.7°	120.5°
C8	C16	H12	120.0°	119.6°
C9	O2	C8	116.7°	117.0°
O2	C9	H5	109.5°	109.5°
O2	C9	H6	109.5°	109.5°
O2	C8	C7	121.9°	119.7°
C17	C18	C1	120.3°	121.7°
C17	C18	C6	120.0°	119.8°
C18	C17	H13	120.0°	120.2°
C8	C7	C6	119.4°	119.3°
C8	C7	H4	120.3°	120.4°
O1	C1	C18	122.4°	120.1°
O1	C1	N1	119.6°	120.1°
C1	C18	C6	119.6°	118.5°
C18	C1	N1	118.0°	119.8°
C18	C6	C7	118.6°	119.8°
C18	C6	C5	118.5°	119.1°
C7	C6	C5	122.9°	121.1°
C6	C7	H4	120.3°	120.3°
C1	N1	C2	122.6°	123.0°
C1	N1	H9	118.7°	118.6°
C6	C5	C2	119.1°	118.6°
C6	C5	C4	131.3°	129.0°
N1	C2	C5	122.0°	121.1°
N1	C2	S1	123.7°	129.2°
C2	N1	H9	118.7°	118.5°
C2	C5	C4	109.6°	112.4°
C5	C2	S1	114.3°	109.6°
C5	C4	C3	112.6°	114.8°
C5	C4	H1	123.7°	122.6°
C2	S1	C3	90.0°	92.1°
C4	C3	S1	113.4°	111.0°
C3	C4	H1	123.7°	122.6°
C4	C3	H10	123.3°	124.5°
S1	C3	H10	123.3°	124.5°
H5	C9	H6	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C14	C15	H2	180.0°	179.7°
C14	C13	C12	H8	180.0°	180.0°
C13	C14	C15	C10	0.4°	0.0°
C14	C13	C12	C11	0.5°	0.1°
C14	C13	C12	H7	179.4°	180.0°
C13	C14	C15	H11	179.6°	180.0°
C15	C14	C13	C12	0.5°	0.0°
C14	C15	C10	H11	180.0°	180.0°
C14	C15	C10	C11	0.4°	0.0°
C14	C15	C10	C9	179.6°	180.0°
C15	C14	C13	H8	179.5°	180.0°
C13	C12	C11	H7	180.0°	179.9°
C13	C12	C11	C10	0.5°	0.1°
C12	C13	C14	H2	179.5°	179.8°
C13	C12	C11	H3	179.5°	179.9°
C15	C10	C11	C12	0.5°	0.0°
C15	C10	C11	C9	180.0°	180.0°
C15	C10	C9	O2	53.1°	90.0°
C10	C15	C14	H2	179.6°	179.7°
C15	C10	C11	H3	179.5°	180.0°
C15	C10	C9	H5	66.9°	30.0°
C15	C10	C9	H6	173.0°	150.0°
C12	C11	C10	H3	180.0°	180.0°
C12	C11	C10	C9	179.5°	180.0°
C11	C12	C13	H8	179.5°	179.9°
C11	C10	C9	O2	126.9°	90.0°
C11	C10	C9	H5	113.1°	150.0°
C11	C10	C9	H6	6.9°	30.0°
C10	C11	C12	H7	179.4°	180.0°
C11	C10	C15	H11	179.6°	180.0°
C10	C9	O2	H5	120.0°	120.0°
C10	C9	O2	H6	120.0°	120.0°
C10	C9	O2	C8	162.8°	180.0°
C9	C10	C11	H3	0.5°	0.0°
C10	C9	H5	H6	120.1°	120.0°
C9	C10	C15	H11	0.4°	0.0°
C17	C16	C8	H12	180.0°	180.0°
C17	C16	C8	O2	178.1°	180.0°
C16	C17	C18	H13	180.0°	180.0°
C17	C16	C8	C7	2.6°	0.0°
C16	C17	C18	C1	179.9°	180.0°
C16	C17	C18	C6	2.3°	0.0°
C16	C8	O2	C9	160.7°	0.0°
C16	C8	O2	C7	179.3°	180.0°
C8	C16	C17	C18	0.5°	0.0°
C16	C8	C7	C6	1.6°	0.1°
C16	C8	C7	H4	178.3°	180.0°
C8	C16	C17	H13	179.5°	180.0°
C9	O2	C8	C7	19.9°	180.0°
O2	C9	H5	H6	120.1°	120.0°
O2	C8	C7	C6	179.1°	180.0°
O2	C8	C7	H4	1.0°	0.0°
C8	O2	C9	H5	42.9°	60.0°
C8	O2	C9	H6	77.2°	60.0°
O2	C8	C16	H12	1.9°	0.0°
C17	C18	C1	O1	3.6°	0.1°
C17	C18	C1	C6	177.8°	180.0°
C17	C18	C6	C7	3.2°	0.0°
C17	C18	C1	N1	176.7°	180.0°
C17	C18	C6	C5	178.3°	180.0°
C18	C17	C16	H12	179.5°	180.0°
C8	C7	C6	C18	1.2°	0.1°
C8	C7	C6	H4	180.0°	180.0°
C8	C7	C6	C5	179.7°	180.0°
C7	C8	C16	H12	177.4°	179.9°
O1	C1	C18	N1	179.7°	179.9°
O1	C1	C18	C6	178.6°	180.0°
O1	C1	N1	C2	176.5°	179.9°
O1	C1	N1	H9	3.5°	0.0°
C1	C18	C6	C7	179.0°	180.0°
C1	C18	C6	C5	0.5°	0.0°
C18	C1	N1	C2	3.2°	0.0°
C18	C1	N1	H9	176.8°	180.0°
C1	C18	C17	H13	0.1°	0.0°
C18	C6	C7	C5	178.5°	179.9°
C6	C18	C1	N1	1.1°	0.0°
C18	C6	C5	C2	0.2°	0.0°
C18	C6	C5	C4	178.6°	179.9°
C18	C6	C7	H4	178.8°	180.0°
C6	C18	C17	H13	177.7°	180.0°
C7	C6	C5	C2	178.7°	180.0°
C7	C6	C5	C4	0.1°	0.0°
C1	N1	C2	H9	180.0°	179.9°
C1	N1	C2	C5	3.7°	0.1°
C1	N1	C2	S1	176.0°	179.7°
C6	C5	C2	N1	1.8°	0.0°
C6	C5	C2	C4	179.0°	180.0°
C6	C5	C2	S1	177.9°	179.7°
C6	C5	C4	C3	175.7°	180.0°
C6	C5	C4	H1	4.2°	0.3°
C5	C6	C7	H4	0.3°	0.0°
N1	C2	C5	S1	179.7°	179.8°
N1	C2	C5	C4	179.2°	180.0°
N1	C2	S1	C3	178.9°	179.9°
C2	C5	C4	C3	3.1°	0.0°
C5	C2	S1	C3	0.8°	0.3°
C2	C5	C4	H1	176.9°	179.7°
C5	C2	N1	H9	176.4°	180.0°
C4	C5	C2	S1	1.1°	0.2°
C5	C4	C3	H1	180.0°	179.7°
C5	C4	C3	S1	3.8°	0.3°
C5	C4	C3	H10	176.2°	179.6°
C2	S1	C3	C4	2.6°	0.3°
S1	C2	N1	H9	4.0°	0.3°
C2	S1	C3	H10	177.4°	179.6°
C4	C3	S1	H10	180.0°	179.9°
S1	C3	C4	H1	176.2°	180.0°
H1	C4	C3	H10	3.8°	0.1°
H2	C14	C13	H8	0.5°	0.3°
H2	C14	C15	H11	0.4°	0.3°
H3	C11	C12	H7	0.6°	0.0°
H7	C12	C13	H8	0.6°	0.0°
H12	C16	C17	H13	0.5°	0.1°

Release date:	2021-12-08
Definition date:	2021-06-09
Last modified:	2021-12-03
Release status:	REL
Processing site:	PDBE
Derived from:	7OSS