R2D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C16	doub	1.37Å	1.38Å	Aromatic
C11	C6	sing	1.40Å	1.38Å	Aromatic
C16	C12	sing	1.39Å	1.39Å	Aromatic
C12	C7	doub	1.38Å	1.38Å	Aromatic
C6	N5	sing	1.36Å	1.39Å	Aromatic
C6	C2	doub	1.40Å	1.39Å	Aromatic
N5	C1	doub	1.31Å	1.33Å	Aromatic
C2	C7	sing	1.39Å	1.38Å	Aromatic
C2	N	sing	1.40Å	1.38Å	Aromatic
C1	N	sing	1.36Å	1.31Å	Aromatic
C1	S	sing	1.77Å	1.71Å	Aromatic
N	C	sing	1.38Å	1.38Å	Aromatic
S	C3	sing	1.77Å	1.74Å	Aromatic
C	C3	doub	1.34Å	1.39Å	Aromatic
C	C4	sing	1.48Å	1.44Å
C3	C8	sing	1.51Å	1.48Å
C4	C9	doub	1.40Å	1.38Å	Aromatic
C4	C10	sing	1.40Å	1.38Å	Aromatic
O17	C13	doub	1.21Å	1.26Å
C9	C14	sing	1.38Å	1.38Å	Aromatic
C10	C15	doub	1.38Å	1.38Å	Aromatic
C13	C8	sing	1.51Å	1.53Å
C13	O	sing	1.34Å	1.25Å
C14	C18	doub	1.39Å	1.38Å	Aromatic
C15	C18	sing	1.38Å	1.38Å	Aromatic
C18	CL	sing	1.74Å	1.72Å
C7	H1	sing	1.08Å	1.08Å
C8	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C9	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
O	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C11	C6	115.0°	119.8°
C11	C16	C12	122.5°	120.7°
C16	C11	H6	122.5°	120.1°
C11	C16	H8	118.7°	119.6°
C11	C6	N5	128.7°	133.5°
C11	C6	C2	122.1°	119.4°
C6	C11	H6	122.5°	120.1°
C16	C12	C7	122.7°	120.4°
C12	C16	H8	118.7°	119.7°
C16	C12	H9	118.7°	119.8°
C12	C7	C2	114.4°	119.5°
C12	C7	H1	122.8°	120.3°
C7	C12	H9	118.6°	119.8°
N5	C6	C2	109.2°	107.1°
C6	N5	C1	104.9°	109.4°
C6	C2	C7	123.3°	120.1°
C6	C2	N	104.3°	106.8°
N5	C1	N	112.3°	110.9°
N5	C1	S	131.9°	143.1°
C7	C2	N	132.4°	133.1°
C2	C7	H1	122.8°	120.2°
C2	N	C1	109.2°	105.9°
C2	N	C	137.4°	138.6°
N	C1	S	115.8°	106.0°
C1	N	C	113.4°	115.5°
C1	S	C3	87.7°	94.6°
N	C	C3	110.2°	118.3°
N	C	C4	125.1°	120.9°
S	C3	C	112.9°	105.7°
S	C3	C8	118.0°	127.2°
C3	C	C4	124.5°	120.9°
C	C3	C8	129.1°	127.2°
C	C4	C9	116.3°	120.1°
C	C4	C10	123.3°	120.1°
C3	C8	C13	110.8°	109.4°
C3	C8	H2	109.1°	109.5°
C3	C8	H3	109.1°	109.5°
C9	C4	C10	120.4°	119.7°
C4	C9	C14	120.3°	119.9°
C4	C9	H4	119.9°	120.0°
C4	C10	C15	119.5°	119.9°
C4	C10	H5	120.3°	120.1°
O17	C13	C8	118.3°	120.0°
O17	C13	O	127.8°	120.0°
C9	C14	C18	119.5°	120.1°
C14	C9	H4	119.8°	120.1°
C9	C14	H10	120.3°	120.0°
C10	C15	C18	119.8°	120.1°
C15	C10	H5	120.3°	120.1°
C10	C15	H7	120.1°	119.9°
C8	C13	O	113.9°	120.0°
C13	C8	H2	109.1°	109.5°
C13	C8	H3	109.1°	109.5°
C13	O	H11	109.5°	117.0°
C14	C18	C15	120.6°	120.3°
C14	C18	CL	118.9°	119.9°
C18	C14	H10	120.3°	119.9°
C15	C18	CL	120.5°	119.9°
C18	C15	H7	120.1°	119.9°
H2	C8	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C11	C6	H6	180.0°	179.4°
C11	C16	C12	H8	180.0°	179.5°
C11	C16	C12	C7	0.4°	0.7°
C16	C11	C6	N5	179.6°	180.0°
C16	C11	C6	C2	0.7°	0.3°
C11	C16	C12	H9	179.6°	180.0°
C6	C11	C16	C12	0.0°	0.5°
C11	C6	N5	C2	179.8°	179.7°
C11	C6	N5	C1	179.9°	180.0°
C11	C6	C2	C7	1.0°	0.2°
C11	C6	C2	N	179.6°	179.8°
C6	C11	C16	H8	180.0°	180.0°
C16	C12	C7	H9	180.0°	179.3°
C16	C12	C7	C2	0.0°	0.7°
C16	C12	C7	H1	179.9°	179.4°
C12	C16	C11	H6	180.0°	180.0°
C12	C7	C2	C6	0.6°	0.4°
C12	C7	C2	H1	180.0°	180.0°
C12	C7	C2	N	179.8°	179.9°
C7	C12	C16	H8	179.6°	179.8°
N5	C6	C2	C7	179.2°	180.0°
N5	C6	C2	N	0.2°	0.4°
C6	N5	C1	N	0.7°	0.0°
C6	N5	C1	S	178.4°	179.7°
N5	C6	C11	H6	0.4°	0.6°
C2	C6	N5	C1	0.3°	0.3°
C6	C2	C7	N	179.1°	179.5°
C6	C2	N	C1	0.6°	0.3°
C6	C2	N	C	179.7°	179.6°
C6	C2	C7	H1	179.4°	179.6°
C2	C6	C11	H6	179.3°	179.7°
N5	C1	N	C2	0.8°	0.2°
N5	C1	N	S	179.2°	179.8°
N5	C1	N	C	179.8°	179.8°
N5	C1	S	C3	179.9°	179.7°
C7	C2	N	C1	178.6°	179.9°
C7	C2	N	C	0.4°	0.1°
C2	C7	C12	H9	180.0°	180.0°
C2	N	C1	C	179.3°	180.0°
C2	N	C1	S	178.4°	180.0°
C2	N	C	C3	178.8°	180.0°
C2	N	C	C4	5.4°	0.0°
N	C2	C7	H1	0.3°	0.1°
N	C1	S	C3	1.0°	0.0°
C1	N	C	C3	0.3°	0.0°
C1	N	C	C4	175.6°	180.0°
S	C1	N	C	0.9°	0.0°
C1	S	C3	C	0.8°	0.0°
C1	S	C3	C8	179.9°	180.0°
N	C	C3	S	0.5°	0.0°
N	C	C3	C4	175.8°	180.0°
N	C	C3	C8	179.7°	180.0°
N	C	C4	C9	67.4°	115.0°
N	C	C4	C10	114.5°	64.8°
S	C3	C	C8	179.1°	180.0°
S	C3	C	C4	176.4°	180.0°
S	C3	C8	C13	84.1°	85.0°
S	C3	C8	H2	36.1°	35.0°
S	C3	C8	H3	155.7°	155.0°
C3	C	C4	C9	107.8°	65.0°
C3	C	C4	C10	70.3°	115.3°
C	C3	C8	C13	95.0°	95.0°
C	C3	C8	H2	144.8°	145.0°
C	C3	C8	H3	25.2°	25.0°
C4	C	C3	C8	4.5°	0.0°
C	C4	C9	C10	178.2°	179.7°
C	C4	C9	C14	178.0°	179.8°
C	C4	C10	C15	177.1°	179.8°
C	C4	C9	H4	2.0°	0.3°
C	C4	C10	H5	3.0°	0.2°
C3	C8	C13	O17	37.7°	0.0°
C3	C8	C13	H2	120.2°	120.0°
C3	C8	C13	H3	120.2°	120.0°
C3	C8	C13	O	142.5°	180.0°
C3	C8	H2	H3	119.4°	120.0°
C4	C9	C14	H4	180.0°	179.9°
C9	C4	C10	C15	1.0°	0.0°
C4	C9	C14	C18	1.0°	0.0°
C9	C4	C10	H5	179.0°	180.0°
C4	C9	C14	H10	179.0°	180.0°
C10	C4	C9	C14	0.2°	0.0°
C4	C10	C15	H5	180.0°	180.0°
C4	C10	C15	C18	0.6°	0.0°
C10	C4	C9	H4	179.8°	179.9°
C4	C10	C15	H7	179.4°	180.0°
O17	C13	C8	O	179.8°	179.9°
O17	C13	C8	H2	157.9°	120.1°
O17	C13	C8	H3	82.5°	119.9°
O17	C13	O	H11	0.0°	0.1°
C9	C14	C18	H10	180.0°	180.0°
C9	C14	C18	C15	1.3°	0.0°
C9	C14	C18	CL	179.1°	179.9°
C10	C15	C18	C14	0.5°	0.0°
C10	C15	C18	H7	180.0°	179.9°
C10	C15	C18	CL	179.9°	180.0°
C13	C8	H2	H3	119.4°	120.0°
C8	C13	O	H11	179.8°	180.0°
O	C13	C8	H2	22.3°	60.0°
O	C13	C8	H3	97.3°	60.0°
C14	C18	C15	CL	179.6°	180.0°
C18	C14	C9	H4	179.0°	179.9°
C14	C18	C15	H7	179.4°	180.0°
C18	C15	C10	H5	179.4°	180.0°
C15	C18	C14	H10	178.6°	180.0°
CL	C18	C15	H7	0.2°	0.0°
CL	C18	C14	H10	1.0°	0.0°
H1	C7	C12	H9	0.1°	0.1°
H4	C9	C14	H10	1.0°	0.1°
H5	C10	C15	H7	0.6°	0.0°
H6	C11	C16	H8	0.0°	0.5°
H8	C16	C12	H9	0.4°	0.4°

Release date:	2020-05-13
Definition date:	2020-01-27
Last modified:	2020-05-08
Release status:	REL
Processing site:	RCSB
Derived from:	6VLM