NUY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C10	sing	1.37Å	1.41Å	Aromatic
C11	C12	doub	1.34Å	1.35Å	Aromatic
C10	C9	doub	1.37Å	1.38Å	Aromatic
O1	C8	doub	1.22Å	1.23Å
C12	S1	sing	1.71Å	1.70Å	Aromatic
C9	C8	sing	1.47Å	1.43Å
C9	S1	sing	1.76Å	1.73Å	Aromatic
C8	N2	sing	1.35Å	1.36Å
N2	C6	sing	1.47Å	1.46Å
N2	C5	sing	1.47Å	1.47Å
C6	C7	sing	1.53Å	1.51Å
C5	C4	sing	1.53Å	1.51Å
C7	N1	sing	1.47Å	1.46Å
C4	N1	sing	1.47Å	1.47Å
N1	C2	sing	1.47Å	1.49Å
C2	C1	sing	1.53Å	1.52Å
C2	C3	sing	1.53Å	1.52Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å
C2	H16	sing	1.09Å	1.10Å
C3	H17	sing	1.09Å	1.10Å
C3	H18	sing	1.09Å	1.10Å
C3	H19	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C11	C12	113.3°	115.2°
C11	C10	C9	111.6°	113.2°
C11	C10	H10	124.2°	123.4°
C10	C11	H14	123.3°	122.4°
C11	C12	S1	112.2°	110.9°
C12	C11	H14	123.4°	122.4°
C11	C12	H15	123.9°	124.6°
C10	C9	C8	123.9°	125.4°
C10	C9	S1	110.8°	109.1°
C9	C10	H10	124.2°	123.4°
O1	C8	C9	117.5°	120.0°
O1	C8	N2	121.7°	120.0°
C12	S1	C9	91.8°	91.6°
S1	C12	H15	123.9°	124.5°
C8	C9	S1	125.2°	125.5°
C9	C8	N2	120.8°	120.0°
C8	N2	C6	118.8°	120.9°
C8	N2	C5	129.0°	120.9°
C6	N2	C5	112.3°	118.3°
N2	C6	C7	109.8°	108.6°
N2	C6	H6	109.4°	109.7°
N2	C6	H7	109.4°	109.8°
N2	C5	C4	111.0°	108.5°
N2	C5	H4	109.1°	109.7°
N2	C5	H5	109.1°	109.8°
C6	C7	N1	111.4°	109.3°
C7	C6	H6	109.4°	109.6°
C7	C6	H7	109.4°	109.6°
C6	C7	H8	109.0°	109.5°
C6	C7	H9	109.0°	109.5°
C5	C4	N1	111.7°	109.3°
C5	C4	H2	108.9°	109.5°
C5	C4	H3	108.9°	109.5°
C4	C5	H4	109.1°	109.6°
C4	C5	H5	109.1°	109.6°
C7	N1	C4	109.4°	111.3°
C7	N1	C2	109.6°	111.0°
N1	C7	H8	109.0°	109.5°
N1	C7	H9	109.0°	109.5°
C4	N1	C2	117.5°	111.0°
N1	C4	H2	108.9°	109.5°
N1	C4	H3	108.9°	109.5°
N1	C2	C1	110.4°	109.5°
N1	C2	C3	116.8°	109.4°
N1	C2	H16	105.8°	109.5°
C1	C2	C3	111.8°	109.5°
C2	C1	H11	109.5°	109.4°
C2	C1	H12	109.5°	109.5°
C2	C1	H13	109.5°	109.5°
C1	C2	H16	105.5°	109.5°
C3	C2	H16	105.5°	109.4°
C2	C3	H17	109.5°	109.5°
C2	C3	H18	109.4°	109.5°
C2	C3	H19	109.5°	109.5°
H2	C4	H3	109.5°	109.5°
H4	C5	H5	109.5°	109.6°
H6	C6	H7	109.5°	109.6°
H8	C7	H9	109.5°	109.5°
H11	C1	H12	109.5°	109.5°
H11	C1	H13	109.5°	109.5°
H12	C1	H13	109.5°	109.5°
H17	C3	H18	109.5°	109.4°
H17	C3	H19	109.4°	109.5°
H18	C3	H19	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C11	C12	H14	180.0°	180.0°
C11	C10	C9	H10	180.0°	179.7°
C10	C11	C12	S1	1.0°	0.0°
C11	C10	C9	C8	172.1°	179.7°
C11	C10	C9	S1	5.0°	0.0°
C10	C11	C12	H15	179.0°	180.0°
C12	C11	C10	C9	3.9°	0.0°
C11	C12	S1	H15	180.0°	180.0°
C11	C12	S1	C9	1.6°	0.0°
C12	C11	C10	H10	176.2°	179.7°
C10	C9	C8	O1	53.0°	43.8°
C10	C9	S1	C12	3.8°	0.0°
C10	C9	C8	S1	176.6°	179.7°
C10	C9	C8	N2	125.0°	136.3°
C9	C10	C11	H14	176.1°	180.0°
O1	C8	C9	N2	178.1°	180.0°
O1	C8	C9	S1	123.6°	136.5°
O1	C8	N2	C6	13.6°	3.7°
O1	C8	N2	C5	167.3°	176.4°
C12	S1	C9	C8	173.2°	179.7°
S1	C12	C11	H14	179.1°	180.0°
C9	C8	N2	C6	164.3°	176.4°
C9	C8	N2	C5	14.8°	3.6°
C8	C9	C10	H10	7.9°	0.0°
S1	C9	C8	N2	58.4°	43.4°
S1	C9	C10	H10	175.1°	179.7°
C9	S1	C12	H15	178.4°	180.0°
C8	N2	C6	C5	179.2°	180.0°
C8	N2	C6	C7	125.6°	128.8°
C8	N2	C5	C4	127.0°	128.8°
C8	N2	C5	H4	112.8°	9.1°
C8	N2	C5	H5	6.8°	111.4°
C8	N2	C6	H6	5.6°	111.5°
C8	N2	C6	H7	114.3°	9.0°
N2	C6	C7	H6	120.1°	119.8°
N2	C6	C7	H7	120.1°	119.9°
C6	N2	C5	C4	53.9°	51.1°
N2	C6	C7	N1	57.9°	53.8°
C6	N2	C5	H4	66.4°	170.8°
C6	N2	C5	H5	174.1°	68.6°
N2	C6	H6	H7	119.9°	120.6°
N2	C6	C7	H8	62.5°	173.8°
N2	C6	C7	H9	178.1°	66.1°
C5	N2	C6	C7	55.1°	51.2°
N2	C5	C4	H4	120.2°	119.8°
N2	C5	C4	H5	120.2°	119.9°
N2	C5	C4	N1	54.7°	53.8°
N2	C5	C4	H2	175.0°	66.1°
N2	C5	C4	H3	65.6°	173.8°
N2	C5	H4	H5	119.3°	120.6°
C5	N2	C6	H6	175.2°	68.6°
C5	N2	C6	H7	64.9°	170.9°
C6	C7	N1	H8	120.3°	120.0°
C6	C7	N1	H9	120.3°	119.9°
C6	C7	N1	C4	58.8°	63.1°
C6	C7	N1	C2	171.0°	172.7°
C7	C6	H6	H7	119.8°	120.4°
C6	C7	H8	H9	119.1°	120.1°
C5	C4	N1	C7	57.0°	63.1°
C5	C4	N1	H2	120.3°	119.9°
C5	C4	N1	H3	120.3°	120.0°
C5	C4	N1	C2	177.3°	172.8°
C5	C4	H2	H3	119.0°	120.1°
C4	C5	H4	H5	119.3°	120.3°
C7	N1	C4	C2	125.8°	124.1°
C7	N1	C2	C1	105.0°	55.7°
C7	N1	C2	C3	125.8°	175.7°
C7	N1	C4	H2	177.3°	56.8°
C7	N1	C4	H3	63.4°	176.9°
N1	C7	C6	H6	177.9°	65.9°
N1	C7	C6	H7	62.2°	173.7°
N1	C7	H8	H9	119.1°	120.0°
C7	N1	C2	H16	8.7°	64.4°
C4	N1	C2	C1	129.3°	180.0°
C4	N1	C2	C3	0.1°	60.0°
N1	C4	H2	H3	119.0°	120.1°
N1	C4	C5	H4	65.5°	173.6°
N1	C4	C5	H5	174.9°	66.1°
C4	N1	C7	H8	61.5°	176.9°
C4	N1	C7	H9	179.1°	56.8°
C4	N1	C2	H16	117.0°	59.9°
N1	C2	C1	C3	131.9°	120.0°
N1	C2	C1	H16	113.9°	120.0°
N1	C2	C3	H16	117.3°	120.0°
C2	N1	C4	H2	56.9°	67.3°
C2	N1	C4	H3	62.4°	52.8°
C2	N1	C7	H8	68.7°	52.7°
C2	N1	C7	H9	50.7°	67.3°
N1	C2	C1	H11	180.0°	60.0°
N1	C2	C1	H12	60.0°	180.0°
N1	C2	C1	H13	60.0°	60.0°
N1	C2	C3	H17	180.0°	60.0°
N1	C2	C3	H18	60.0°	60.0°
N1	C2	C3	H19	60.0°	180.0°
C1	C2	C3	H16	114.2°	120.0°
C2	C1	H11	H12	120.0°	120.0°
C2	C1	H11	H13	120.0°	120.0°
C2	C1	H12	H13	120.0°	120.0°
C1	C2	C3	H17	51.5°	60.0°
C1	C2	C3	H18	68.5°	180.0°
C1	C2	C3	H19	171.5°	60.0°
C3	C2	C1	H11	48.1°	60.0°
C3	C2	C1	H12	168.1°	60.0°
C3	C2	C1	H13	71.9°	180.0°
C2	C3	H17	H18	120.0°	120.0°
C2	C3	H17	H19	120.0°	120.0°
C2	C3	H18	H19	120.0°	120.0°
H2	C4	C5	H4	54.8°	53.6°
H2	C4	C5	H5	64.7°	174.0°
H3	C4	C5	H4	174.1°	66.4°
H3	C4	C5	H5	54.6°	53.9°
H6	C6	C7	H8	57.6°	54.0°
H6	C6	C7	H9	61.8°	174.1°
H7	C6	C7	H8	177.5°	66.3°
H7	C6	C7	H9	58.1°	53.8°
H10	C10	C11	H14	3.8°	0.3°
H11	C1	H12	H13	120.0°	120.0°
H11	C1	C2	H16	66.1°	180.0°
H12	C1	C2	H16	53.9°	60.0°
H13	C1	C2	H16	173.9°	60.1°
H14	C11	C12	H15	1.0°	0.0°
H16	C2	C3	H17	62.7°	180.0°
H16	C2	C3	H18	177.3°	60.0°
H16	C2	C3	H19	57.3°	60.0°
H17	C3	H18	H19	120.0°	120.0°

Release date:	2019-07-10
Definition date:	2019-05-28
Last modified:	2019-07-05
Release status:	REL
Processing site:	RCSB
Derived from:	5QR4