U53

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C12	doub	1.22Å	1.22Å
S	C7	sing	1.81Å	1.78Å
S	C6	sing	1.76Å	1.71Å
C13	C14	sing	1.53Å	1.50Å
C13	O1	sing	1.45Å	1.44Å
C7	C8	sing	1.53Å	1.52Å
C12	O1	sing	1.35Å	1.43Å
C12	C10	sing	1.47Å	1.48Å
C	O	sing	1.43Å	1.45Å
C6	C10	doub	1.40Å	1.45Å	Aromatic
C6	C5	sing	1.42Å	1.46Å	Aromatic
N	C9	trip	1.14Å	1.16Å
C10	C11	sing	1.40Å	1.38Å	Aromatic
C15	C5	doub	1.40Å	1.37Å	Aromatic
C15	C1	sing	1.38Å	1.37Å	Aromatic
C9	C8	sing	1.47Å	1.44Å
C5	C4	sing	1.41Å	1.46Å	Aromatic
O	C1	sing	1.36Å	1.39Å
C1	C2	doub	1.40Å	1.41Å	Aromatic
C11	N1	doub	1.31Å	1.33Å	Aromatic
C4	N1	sing	1.34Å	1.34Å	Aromatic
C4	C3	doub	1.40Å	1.39Å	Aromatic
C2	C3	sing	1.36Å	1.38Å	Aromatic
C13	H1	sing	1.09Å	1.10Å
C13	H2	sing	1.09Å	1.10Å
C14	H3	sing	1.09Å	1.10Å
C14	H4	sing	1.09Å	1.10Å
C14	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.08Å	1.08Å
C3	H7	sing	1.08Å	1.08Å
C2	H8	sing	1.08Å	1.08Å
C7	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C15	H13	sing	1.08Å	1.08Å
C	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C12	O1	116.4°	120.0°
O2	C12	C10	115.2°	120.1°
C7	S	C6	111.4°	100.0°
S	C7	C8	105.8°	109.5°
S	C7	H9	110.4°	109.5°
S	C7	H10	110.4°	109.5°
S	C6	C10	123.5°	121.1°
S	C6	C5	121.4°	121.1°
C14	C13	O1	110.0°	109.5°
C14	C13	H1	109.3°	109.5°
C14	C13	H2	109.3°	109.5°
C13	C14	H3	109.5°	109.5°
C13	C14	H4	109.5°	109.5°
C13	C14	H5	109.5°	109.5°
C13	O1	C12	116.3°	117.0°
O1	C13	H1	109.3°	109.5°
O1	C13	H2	109.4°	109.4°
C7	C8	C9	110.1°	109.5°
C8	C7	H9	110.4°	109.4°
C8	C7	H10	110.4°	109.5°
C7	C8	H11	109.3°	109.4°
C7	C8	H12	109.3°	109.5°
O1	C12	C10	127.2°	120.0°
C12	C10	C6	119.5°	120.3°
C12	C10	C11	119.4°	120.4°
C	O	C1	119.4°	117.0°
O	C	H14	109.5°	109.4°
O	C	H15	109.5°	109.4°
O	C	H16	109.5°	109.5°
C10	C6	C5	115.0°	117.7°
C6	C10	C11	120.5°	119.3°
C6	C5	C15	118.2°	121.1°
C6	C5	C4	119.8°	119.1°
N	C9	C8	175.0°	180.0°
C10	C11	N1	123.3°	121.6°
C10	C11	H6	118.3°	119.2°
C5	C15	C1	117.4°	119.5°
C15	C5	C4	122.0°	119.8°
C5	C15	H13	121.3°	120.2°
C15	C1	O	116.3°	119.7°
C15	C1	C2	120.9°	120.5°
C1	C15	H13	121.3°	120.3°
C9	C8	H11	109.3°	109.5°
C9	C8	H12	109.3°	109.5°
C5	C4	N1	119.5°	120.2°
C5	C4	C3	120.0°	119.2°
O	C1	C2	122.8°	119.8°
C1	C2	C3	124.4°	120.9°
C1	C2	H8	117.8°	119.5°
C11	N1	C4	121.6°	122.1°
N1	C11	H6	118.4°	119.1°
N1	C4	C3	120.4°	120.6°
C4	C3	C2	115.3°	120.1°
C4	C3	H7	122.3°	120.0°
C2	C3	H7	122.4°	119.9°
C3	C2	H8	117.8°	119.6°
H1	C13	H2	109.5°	109.5°
H3	C14	H4	109.4°	109.4°
H3	C14	H5	109.5°	109.5°
H4	C14	H5	109.5°	109.5°
H9	C7	H10	109.5°	109.5°
H11	C8	H12	109.5°	109.5°
H14	C	H15	109.4°	109.5°
H14	C	H16	109.4°	109.4°
H15	C	H16	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C12	O1	C13	13.0°	0.0°
O2	C12	O1	C10	167.1°	179.7°
O2	C12	C10	C6	43.7°	0.3°
O2	C12	C10	C11	127.7°	180.0°
S	C7	C8	H9	119.4°	120.0°
S	C7	C8	H10	119.4°	120.0°
C7	S	C6	C10	120.2°	90.0°
C7	S	C6	C5	55.2°	89.7°
S	C7	C8	C9	64.6°	180.0°
S	C7	H9	H10	121.7°	120.1°
S	C7	C8	H11	175.3°	60.0°
S	C7	C8	H12	55.5°	60.0°
C6	S	C7	C8	45.5°	180.0°
S	C6	C10	C12	10.0°	0.0°
S	C6	C10	C5	175.7°	179.7°
S	C6	C10	C11	178.7°	179.7°
S	C6	C5	C15	2.7°	0.3°
S	C6	C5	C4	176.2°	179.8°
C6	S	C7	H9	164.9°	60.1°
C6	S	C7	H10	74.0°	60.0°
C14	C13	O1	H1	120.1°	120.0°
C14	C13	O1	H2	120.1°	120.0°
C14	C13	O1	C12	88.3°	180.0°
C14	C13	H1	H2	119.7°	120.0°
C13	C14	H3	H4	120.0°	120.0°
C13	C14	H3	H5	120.0°	120.1°
C13	C14	H4	H5	120.0°	120.0°
C13	O1	C12	C10	154.1°	179.7°
O1	C13	H1	H2	119.8°	120.0°
O1	C13	C14	H3	180.0°	59.9°
O1	C13	C14	H4	60.0°	60.0°
O1	C13	C14	H5	60.0°	180.0°
C7	C8	C9	N	39.0°	48.6°
C7	C8	C9	H11	120.1°	119.9°
C7	C8	C9	H12	120.1°	120.0°
C8	C7	H9	H10	121.7°	120.0°
C7	C8	H11	H12	119.7°	120.0°
O1	C12	C10	C6	149.0°	179.4°
O1	C12	C10	C11	39.6°	0.3°
C12	O1	C13	H1	151.7°	60.0°
C12	O1	C13	H2	31.8°	60.0°
C12	C10	C6	C11	171.3°	179.7°
C12	C10	C6	C5	174.4°	179.8°
C12	C10	C11	N1	177.6°	180.0°
C12	C10	C11	H6	2.4°	0.0°
C	O	C1	C15	1.8°	180.0°
C	O	C1	C2	179.3°	0.5°
O	C	H14	H15	120.0°	119.9°
O	C	H14	H16	120.0°	119.9°
O	C	H15	H16	120.0°	120.0°
C10	C6	C5	C15	178.4°	180.0°
C10	C6	C5	C4	0.4°	0.5°
C6	C10	C11	N1	6.2°	0.3°
C6	C10	C11	H6	173.8°	179.7°
C5	C6	C10	C11	3.0°	0.5°
C6	C5	C15	C4	178.8°	179.5°
C6	C5	C15	C1	179.0°	180.0°
C6	C5	C4	N1	0.6°	0.2°
C6	C5	C4	C3	179.3°	179.7°
C6	C5	C15	H13	1.0°	0.1°
N	C9	C8	H11	159.1°	71.4°
N	C9	C8	H12	81.1°	168.6°
C10	C11	N1	H6	180.0°	180.0°
C10	C11	N1	C4	6.5°	0.0°
C5	C15	C1	H13	180.0°	179.9°
C5	C15	C1	O	179.4°	180.0°
C5	C15	C1	C2	0.4°	0.5°
C15	C5	C4	N1	178.2°	179.7°
C15	C5	C4	C3	0.5°	0.2°
C1	C15	C5	C4	0.2°	0.5°
C15	C1	O	C2	179.0°	179.5°
C15	C1	C2	C3	1.0°	0.3°
C15	C1	C2	H8	179.0°	179.7°
C9	C8	C7	H9	54.8°	60.0°
C9	C8	C7	H10	176.0°	60.0°
C9	C8	H11	H12	119.7°	120.0°
C5	C4	N1	C11	3.5°	0.0°
C5	C4	N1	C3	178.7°	179.9°
C5	C4	C3	C2	0.9°	0.0°
C5	C4	C3	H7	179.1°	180.0°
C4	C5	C15	H13	179.8°	179.6°
O	C1	C2	C3	179.9°	179.8°
O	C1	C2	H8	0.1°	0.3°
O	C1	C15	H13	0.6°	0.1°
C1	O	C	H14	180.0°	60.0°
C1	O	C	H15	60.0°	180.0°
C1	O	C	H16	60.0°	59.9°
C1	C2	C3	C4	1.2°	0.0°
C1	C2	C3	H8	180.0°	180.0°
C1	C2	C3	H7	178.8°	180.0°
C2	C1	C15	H13	179.6°	179.6°
C11	N1	C4	C3	177.8°	180.0°
N1	C4	C3	C2	177.7°	179.9°
C4	N1	C11	H6	173.5°	180.0°
N1	C4	C3	H7	2.2°	0.0°
C4	C3	C2	H7	180.0°	180.0°
C4	C3	C2	H8	178.8°	180.0°
H1	C13	C14	H3	59.9°	180.0°
H1	C13	C14	H4	60.1°	60.0°
H1	C13	C14	H5	179.9°	60.0°
H2	C13	C14	H3	59.9°	60.1°
H2	C13	C14	H4	179.9°	180.0°
H2	C13	C14	H5	60.1°	60.0°
H3	C14	H4	H5	120.0°	120.0°
H7	C3	C2	H8	1.2°	0.0°
H9	C7	C8	H11	65.2°	180.0°
H9	C7	C8	H12	175.0°	60.0°
H10	C7	C8	H11	55.9°	60.0°
H10	C7	C8	H12	63.9°	180.0°
H14	C	H15	H16	119.9°	120.0°

Release date:	2017-02-15
Definition date:	2016-04-06
Last modified:	2017-02-10
Release status:	REL
Processing site:	EBI
Derived from:	5G1Z