Q5D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C15	doub	1.33Å	1.35Å	Aromatic
C14	C13	sing	1.38Å	1.44Å	Aromatic
C15	S	sing	1.76Å	1.69Å	Aromatic
C13	C12	doub	1.33Å	1.37Å	Aromatic
C12	S	sing	1.76Å	1.75Å	Aromatic
C12	C11	sing	1.51Å	1.50Å
C11	N1	sing	1.47Å	1.46Å
C10	C8	sing	1.53Å	1.49Å
C10	C9	sing	1.53Å	1.50Å
N1	C8	sing	1.46Å	1.48Å
N1	C	sing	1.35Å	1.37Å
C8	C9	sing	1.53Å	1.49Å
O	C	doub	1.22Å	1.22Å
C	C1	sing	1.48Å	1.50Å
C2	C1	doub	1.40Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C1	C7	sing	1.40Å	1.40Å	Aromatic
C3	C4	doub	1.40Å	1.40Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
C4	C6	sing	1.40Å	1.40Å	Aromatic
C4	C5	sing	1.43Å	1.44Å
C5	N	trip	1.14Å	1.14Å
C6	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.09Å	1.10Å
C9	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å
C3	H13	sing	1.08Å	1.08Å
C2	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C14	C13	114.3°	114.9°
C14	C15	S	111.3°	109.6°
C15	C14	H11	122.8°	122.5°
C14	C15	H12	124.3°	125.2°
C14	C13	C12	111.1°	114.9°
C14	C13	H10	124.5°	122.6°
C13	C14	H11	122.8°	122.5°
C15	S	C12	92.8°	90.9°
S	C15	H12	124.4°	125.2°
C13	C12	S	110.5°	109.6°
C13	C12	C11	127.7°	125.2°
C12	C13	H10	124.5°	122.5°
S	C12	C11	121.8°	125.2°
C12	C11	N1	113.9°	109.5°
C12	C11	H8	108.3°	109.5°
C12	C11	H9	108.3°	109.5°
C11	N1	C8	117.8°	120.0°
C11	N1	C	119.2°	120.0°
N1	C11	H8	108.3°	109.4°
N1	C11	H9	108.3°	109.5°
C8	C10	C9	59.9°	60.0°
C10	C8	N1	120.2°	117.5°
C10	C8	C9	60.2°	60.0°
C10	C8	H3	114.0°	117.5°
C8	C10	H6	120.0°	117.5°
C8	C10	H7	120.0°	117.5°
C10	C9	C8	59.9°	60.0°
C10	C9	H4	120.0°	117.5°
C10	C9	H5	120.0°	117.5°
C9	C10	H6	120.0°	117.5°
C9	C10	H7	120.0°	117.4°
C8	N1	C	123.0°	120.0°
N1	C8	C9	123.8°	117.5°
N1	C8	H3	114.1°	115.6°
N1	C	O	121.0°	120.0°
N1	C	C1	120.4°	120.0°
C9	C8	H3	114.0°	117.5°
C8	C9	H4	120.0°	117.5°
C8	C9	H5	120.0°	117.5°
O	C	C1	118.5°	120.0°
C	C1	C2	121.7°	120.0°
C	C1	C7	119.5°	120.0°
C1	C2	C3	120.9°	120.0°
C2	C1	C7	118.5°	120.0°
C1	C2	H14	119.6°	120.0°
C2	C3	C4	120.0°	120.0°
C2	C3	H13	120.0°	120.0°
C3	C2	H14	119.5°	119.9°
C1	C7	C6	120.8°	120.0°
C1	C7	H2	119.6°	119.9°
C3	C4	C6	119.5°	120.0°
C3	C4	C5	120.2°	120.0°
C4	C3	H13	120.0°	120.0°
C7	C6	C4	120.2°	120.0°
C7	C6	H1	119.9°	120.0°
C6	C7	H2	119.6°	120.0°
C6	C4	C5	120.3°	120.0°
C4	C6	H1	119.9°	120.0°
C4	C5	N	178.5°	180.0°
H4	C9	H5	109.5°	115.6°
H6	C10	H7	109.5°	115.6°
H8	C11	H9	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C14	C13	H11	180.0°	179.9°
C14	C15	S	H12	180.0°	180.0°
C15	C14	C13	C12	0.2°	0.0°
C14	C15	S	C12	0.1°	0.0°
C15	C14	C13	H10	179.8°	179.9°
C13	C14	C15	S	0.2°	0.0°
C14	C13	C12	H10	180.0°	180.0°
C14	C13	C12	S	0.1°	0.0°
C14	C13	C12	C11	177.4°	179.7°
C13	C14	C15	H12	179.8°	180.0°
C15	S	C12	C13	0.0°	0.0°
C15	S	C12	C11	177.4°	179.7°
S	C15	C14	H11	179.8°	179.9°
C13	C12	S	C11	177.5°	179.7°
C13	C12	C11	N1	134.1°	29.3°
C13	C12	C11	H8	13.4°	90.7°
C13	C12	C11	H9	105.3°	149.3°
C12	C13	C14	H11	179.8°	179.9°
S	C12	C11	N1	48.9°	151.1°
S	C12	C11	H8	169.6°	89.0°
S	C12	C11	H9	71.7°	31.1°
S	C12	C13	H10	179.9°	180.0°
C12	S	C15	H12	179.9°	180.0°
C12	C11	N1	H8	120.7°	120.0°
C12	C11	N1	H9	120.6°	120.1°
C12	C11	N1	C8	90.4°	83.6°
C12	C11	N1	C	89.0°	96.3°
C12	C11	H8	H9	118.0°	120.1°
C11	C12	C13	H10	2.6°	0.3°
C11	N1	C8	C10	48.8°	162.9°
C11	N1	C8	C	179.4°	179.9°
C11	N1	C8	C9	121.2°	128.4°
C11	N1	C	O	11.2°	179.0°
C11	N1	C	C1	171.8°	1.1°
C11	N1	C8	H3	92.1°	17.2°
N1	C11	H8	H9	118.0°	119.9°
C8	C10	C9	H6	109.4°	107.6°
C8	C10	C9	H7	109.4°	107.5°
C10	C8	N1	C9	72.4°	68.6°
C10	C8	N1	H3	140.9°	145.7°
C10	C8	N1	C	131.8°	17.1°
C10	C8	C9	H3	104.9°	107.5°
C8	C10	C9	H4	109.5°	107.4°
C8	C10	C9	H5	109.4°	107.5°
C8	C10	H6	H7	144.8°	145.8°
C10	C9	H4	H5	144.8°	145.8°
C9	C10	H6	H7	144.8°	145.6°
N1	C8	C9	H3	146.8°	145.0°
C8	N1	C	O	169.4°	1.0°
C8	N1	C	C1	7.6°	179.0°
N1	C8	C9	H4	142.2°	0.0°
N1	C8	C9	H5	1.2°	145.0°
N1	C8	C10	H6	136.4°	145.0°
N1	C8	C10	H7	4.7°	0.1°
C8	N1	C11	H8	30.2°	156.4°
C8	N1	C11	H9	148.9°	36.5°
C	N1	C8	C9	59.4°	51.5°
N1	C	O	C1	177.0°	180.0°
N1	C	C1	C2	55.8°	153.2°
N1	C	C1	C7	130.6°	25.8°
C	N1	C8	H3	87.3°	162.8°
C	N1	C11	H8	150.3°	23.7°
C	N1	C11	H9	31.6°	143.6°
C8	C9	H4	H5	144.7°	145.6°
O	C	C1	C2	127.2°	26.7°
O	C	C1	C7	46.5°	154.2°
C	C1	C2	C7	173.7°	179.1°
C	C1	C2	C3	172.0°	180.0°
C	C1	C7	C6	171.5°	179.7°
C	C1	C7	H2	8.5°	0.3°
C	C1	C2	H14	8.0°	0.9°
C1	C2	C3	H14	180.0°	179.1°
C1	C2	C3	C4	0.4°	0.6°
C2	C1	C7	C6	2.4°	0.7°
C2	C1	C7	H2	177.7°	179.4°
C1	C2	C3	H13	179.6°	179.4°
C3	C2	C1	C7	1.7°	0.9°
C2	C3	C4	H13	180.0°	180.0°
C2	C3	C4	C6	2.0°	0.0°
C2	C3	C4	C5	175.0°	179.7°
C1	C7	C6	H2	180.0°	180.0°
C1	C7	C6	C4	0.8°	0.0°
C1	C7	C6	H1	179.2°	179.9°
C7	C1	C2	H14	178.3°	180.0°
C3	C4	C6	C7	1.4°	0.3°
C3	C4	C6	C5	177.0°	179.7°
C3	C4	C5	N	115.3°	13.2°
C3	C4	C6	H1	178.6°	179.7°
C4	C3	C2	H14	179.6°	179.7°
C7	C6	C4	H1	180.0°	180.0°
C7	C6	C4	C5	175.6°	180.0°
C6	C4	C5	N	61.7°	167.1°
C4	C6	C7	H2	179.2°	180.0°
C6	C4	C3	H13	178.0°	180.0°
C5	C4	C6	H1	4.4°	0.0°
C5	C4	C3	H13	5.0°	0.3°
H1	C6	C7	H2	0.8°	0.0°
H3	C8	C9	H4	4.5°	145.0°
H3	C8	C9	H5	145.6°	0.0°
H3	C8	C10	H6	4.4°	0.0°
H3	C8	C10	H7	145.6°	145.1°
H4	C9	C10	H6	0.0°	145.0°
H4	C9	C10	H7	141.1°	0.1°
H5	C9	C10	H6	141.1°	0.1°
H5	C9	C10	H7	0.0°	145.0°
H10	C13	C14	H11	0.2°	0.0°
H11	C14	C15	H12	0.2°	0.1°
H13	C3	C2	H14	0.4°	0.3°

Release date:	2019-11-13
Definition date:	2019-09-23
Last modified:	2019-11-08
Release status:	REL
Processing site:	RCSB
Derived from:	6UE6