QRN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	sing	1.36Å	1.36Å
O1	C15	sing	1.43Å	1.44Å
O1	C1	sing	1.36Å	1.37Å
C	C1	doub	1.39Å	1.40Å	Aromatic
C	C14	sing	1.39Å	1.38Å	Aromatic
C1	C2	sing	1.39Å	1.39Å	Aromatic
C14	C4	doub	1.38Å	1.40Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.51Å	1.47Å
C5	C6	sing	1.53Å	1.33Å
S	C7	sing	1.71Å	1.75Å	Aromatic
S	C9	sing	1.76Å	1.74Å	Aromatic
C6	C7	sing	1.51Å	1.45Å
C7	N	doub	1.28Å	1.30Å	Aromatic
C9	C10	doub	1.39Å	1.39Å	Aromatic
C9	C8	sing	1.40Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
N	C8	sing	1.35Å	1.39Å	Aromatic
C8	C13	doub	1.41Å	1.40Å	Aromatic
C11	C12	doub	1.39Å	1.39Å	Aromatic
C13	C12	sing	1.36Å	1.39Å	Aromatic
C5	H3	sing	1.09Å	1.10Å
C5	H13	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C6	H14	sing	1.09Å	1.10Å
C3	H2	sing	1.08Å	1.08Å
C2	H1	sing	1.08Å	1.08Å
O	H	sing	0.97Å	0.95Å
C10	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
C15	H11	sing	1.09Å	1.10Å
C15	H10	sing	1.09Å	1.10Å
C15	H12	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C1	120.4°	120.1°
O	C	C14	119.9°	120.0°
C	O	H	109.5°	114.0°
C15	O1	C1	116.7°	117.0°
O1	C15	H11	109.5°	109.5°
O1	C15	H10	109.5°	109.5°
O1	C15	H12	109.5°	109.5°
O1	C1	C	114.6°	120.1°
O1	C1	C2	125.3°	120.1°
C1	C	C14	119.7°	119.9°
C	C1	C2	120.1°	119.8°
C	C14	C4	120.9°	120.0°
C	C14	H9	119.6°	120.0°
C1	C2	C3	119.5°	120.0°
C1	C2	H1	120.3°	120.0°
C14	C4	C3	118.6°	120.1°
C14	C4	C5	117.8°	120.0°
C4	C14	H9	119.6°	120.0°
C2	C3	C4	121.2°	120.2°
C2	C3	H2	119.4°	119.9°
C3	C2	H1	120.2°	120.0°
C3	C4	C5	123.6°	119.9°
C4	C3	H2	119.4°	119.9°
C4	C5	C6	129.9°	109.4°
C4	C5	H3	104.2°	109.5°
C4	C5	H13	104.1°	109.5°
C5	C6	C7	128.8°	109.5°
C6	C5	H3	104.1°	109.5°
C6	C5	H13	104.1°	109.5°
C5	C6	H4	104.4°	109.5°
C5	C6	H14	104.4°	109.5°
C7	S	C9	89.2°	90.8°
S	C7	C6	122.6°	124.2°
S	C7	N	115.6°	111.5°
S	C9	C10	129.5°	131.7°
S	C9	C8	109.2°	108.0°
C6	C7	N	121.8°	124.2°
C7	C6	H4	104.4°	109.5°
C7	C6	H14	104.4°	109.4°
C7	N	C8	110.9°	117.8°
C10	C9	C8	121.4°	120.3°
C9	C10	C11	118.8°	119.9°
C9	C10	H5	120.6°	120.0°
C9	C8	N	115.2°	111.8°
C9	C8	C13	118.9°	118.5°
C10	C11	C12	120.5°	120.1°
C11	C10	H5	120.6°	120.1°
C10	C11	H6	119.7°	119.9°
N	C8	C13	125.9°	129.6°
C8	C13	C12	119.6°	120.4°
C8	C13	H8	120.2°	119.8°
C11	C12	C13	120.7°	120.8°
C12	C11	H6	119.7°	120.0°
C11	C12	H7	119.6°	119.6°
C13	C12	H7	119.6°	119.6°
C12	C13	H8	120.2°	119.8°
H3	C5	H13	109.5°	109.5°
H4	C6	H14	109.5°	109.5°
H11	C15	H10	109.5°	109.5°
H11	C15	H12	109.5°	109.5°
H10	C15	H12	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C1	O1	0.2°	0.1°
O	C	C1	C14	179.2°	179.9°
O	C	C1	C2	179.4°	179.8°
O	C	C14	C4	178.4°	179.9°
O	C	C14	H9	1.6°	0.0°
C15	O1	C1	C	178.8°	179.7°
C15	O1	C1	C2	0.3°	0.0°
O1	C15	H11	H10	120.0°	120.0°
O1	C15	H11	H12	120.0°	120.0°
O1	C15	H10	H12	120.0°	120.0°
O1	C1	C	C2	179.2°	179.8°
O1	C1	C	C14	179.0°	180.0°
O1	C1	C2	C3	178.4°	180.0°
O1	C1	C2	H1	1.6°	0.0°
C1	O1	C15	H11	180.0°	60.0°
C1	O1	C15	H10	60.0°	180.0°
C1	O1	C15	H12	60.0°	60.0°
C1	C	C14	C4	0.8°	0.0°
C	C1	C2	C3	0.7°	0.2°
C	C1	C2	H1	179.3°	179.8°
C1	C	O	H	180.0°	89.9°
C1	C	C14	H9	179.2°	179.9°
C14	C	C1	C2	0.2°	0.2°
C	C14	C4	H9	180.0°	179.9°
C	C14	C4	C3	1.2°	0.3°
C	C14	C4	C5	178.6°	180.0°
C14	C	O	H	0.8°	90.0°
C1	C2	C3	H1	180.0°	180.0°
C1	C2	C3	C4	0.3°	0.1°
C1	C2	C3	H2	179.7°	180.0°
C14	C4	C3	C2	0.6°	0.3°
C14	C4	C3	C5	179.8°	179.7°
C14	C4	C5	C6	177.6°	89.7°
C14	C4	C5	H3	59.7°	150.3°
C14	C4	C5	H13	55.0°	30.3°
C14	C4	C3	H2	179.4°	179.8°
C2	C3	C4	H2	180.0°	179.9°
C2	C3	C4	C5	179.2°	180.0°
C3	C4	C5	C6	2.2°	90.0°
C3	C4	C5	H3	120.4°	30.0°
C3	C4	C5	H13	124.8°	150.0°
C4	C3	C2	H1	179.7°	180.0°
C3	C4	C14	H9	178.8°	179.8°
C4	C5	C6	H3	122.7°	120.0°
C4	C5	C6	H13	122.6°	120.0°
C4	C5	C6	C7	54.1°	180.0°
C4	C5	H3	H13	110.9°	120.0°
C4	C5	C6	H4	176.6°	60.0°
C4	C5	C6	H14	68.4°	60.0°
C5	C4	C3	H2	0.8°	0.0°
C5	C4	C14	H9	1.4°	0.1°
C5	C6	C7	S	1.4°	90.3°
C5	C6	C7	H4	122.5°	120.1°
C5	C6	C7	H14	122.5°	120.0°
C5	C6	C7	N	178.2°	90.0°
C6	C5	H3	H13	110.9°	120.0°
C5	C6	H4	H14	111.4°	120.0°
S	C7	C6	N	179.6°	179.6°
C7	S	C9	C10	179.6°	179.8°
C7	S	C9	C8	0.3°	0.2°
S	C7	N	C8	0.1°	0.3°
S	C7	C6	H4	123.9°	29.7°
S	C7	C6	H14	121.1°	149.7°
C9	S	C7	C6	179.8°	179.7°
C9	S	C7	N	0.2°	0.0°
S	C9	C10	C8	179.9°	180.0°
S	C9	C10	C11	179.9°	180.0°
S	C9	C8	N	0.3°	0.5°
S	C9	C8	C13	179.9°	180.0°
S	C9	C10	H5	0.1°	0.0°
C6	C7	N	C8	179.7°	180.0°
C7	C6	C5	H3	68.6°	60.0°
C7	C6	C5	H13	176.7°	60.0°
C7	C6	H4	H14	111.4°	120.0°
C7	N	C8	C9	0.1°	0.5°
C7	N	C8	C13	180.0°	180.0°
N	C7	C6	H4	55.6°	149.9°
N	C7	C6	H14	59.3°	30.0°
C9	C10	C11	H5	180.0°	180.0°
C10	C9	C8	N	179.6°	179.6°
C10	C9	C8	C13	0.3°	0.1°
C9	C10	C11	C12	0.2°	0.0°
C9	C10	C11	H6	179.8°	180.0°
C8	C9	C10	C11	0.0°	0.0°
C9	C8	N	C13	179.9°	179.4°
C9	C8	C13	C12	0.2°	0.1°
C8	C9	C10	H5	180.0°	180.0°
C9	C8	C13	H8	179.8°	180.0°
C10	C11	C12	H6	180.0°	180.0°
C10	C11	C12	C13	0.2°	0.0°
C10	C11	C12	H7	179.8°	180.0°
N	C8	C13	C12	179.6°	179.5°
N	C8	C13	H8	0.4°	0.6°
C8	C13	C12	C11	0.0°	0.0°
C8	C13	C12	H8	180.0°	179.9°
C8	C13	C12	H7	180.0°	180.0°
C11	C12	C13	H7	180.0°	180.0°
C12	C11	C10	H5	179.8°	180.0°
C11	C12	C13	H8	180.0°	180.0°
C13	C12	C11	H6	179.8°	180.0°
H3	C5	C6	H4	53.9°	180.0°
H3	C5	C6	H14	168.9°	60.0°
H13	C5	C6	H4	60.8°	60.0°
H13	C5	C6	H14	54.2°	180.0°
H2	C3	C2	H1	0.3°	0.0°
H5	C10	C11	H6	0.2°	0.0°
H6	C11	C12	H7	0.2°	0.0°
H7	C12	C13	H8	0.0°	0.0°
H11	C15	H10	H12	120.0°	120.0°

Release date:	2020-12-23
Definition date:	2020-07-30
Last modified:	2020-12-18
Release status:	REL
Processing site:	PDBE
Derived from:	6ZWB