NY1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.49Å
S1	C2	sing	1.71Å	1.73Å	Aromatic
S1	C10	sing	1.76Å	1.72Å	Aromatic
C2	N1	doub	1.29Å	1.31Å	Aromatic
C10	C3	doub	1.34Å	1.35Å	Aromatic
N1	C3	sing	1.32Å	1.38Å	Aromatic
C3	C4	sing	1.51Å	1.49Å
C4	C5	sing	1.51Å	1.53Å
O1	C5	doub	1.21Å	1.23Å
C5	N2	sing	1.35Å	1.36Å
N2	C6	sing	1.47Å	1.47Å
N2	C9	sing	1.47Å	1.47Å
C6	C7	sing	1.53Å	1.52Å
C9	C8	sing	1.53Å	1.51Å
C7	O2	sing	1.43Å	1.43Å
O2	C8	sing	1.43Å	1.42Å
C4	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.08Å	1.08Å
C1	H13	sing	1.09Å	1.10Å
C1	H14	sing	1.09Å	1.10Å
C1	H15	sing	1.09Å	1.10Å
C9	H18	sing	1.09Å	1.10Å
C9	H19	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	S1	121.8°	124.9°
C1	C2	N1	124.6°	124.9°
C2	C1	H13	109.5°	109.5°
C2	C1	H14	109.5°	109.4°
C2	C1	H15	109.5°	109.5°
C2	S1	C10	89.1°	90.3°
S1	C2	N1	113.6°	110.2°
S1	C10	C3	110.1°	108.0°
S1	C10	H11	124.9°	126.0°
C2	N1	C3	111.0°	117.2°
C10	C3	N1	114.8°	114.5°
C10	C3	C4	126.8°	122.8°
C3	C10	H11	124.9°	126.0°
N1	C3	C4	118.3°	122.8°
C3	C4	C5	113.7°	109.5°
C3	C4	H3	108.4°	109.5°
C3	C4	H4	108.4°	109.5°
C4	C5	O1	120.6°	120.0°
C4	C5	N2	117.5°	120.1°
C5	C4	H3	108.4°	109.4°
C5	C4	H4	108.4°	109.4°
O1	C5	N2	121.9°	120.0°
C5	N2	C6	119.6°	121.0°
C5	N2	C9	123.8°	120.9°
C6	N2	C9	112.9°	118.1°
N2	C6	C7	111.5°	108.4°
N2	C6	H5	109.0°	109.7°
N2	C6	H6	108.9°	109.7°
N2	C9	C8	110.5°	108.3°
N2	C9	H18	109.2°	109.7°
N2	C9	H19	109.2°	109.7°
C6	C7	O2	112.8°	109.2°
C7	C6	H5	108.9°	109.7°
C7	C6	H6	109.0°	109.6°
C6	C7	H7	108.6°	109.5°
C6	C7	H8	108.6°	109.5°
C9	C8	O2	111.6°	109.2°
C9	C8	H9	109.0°	109.5°
C9	C8	H10	108.9°	109.5°
C8	C9	H18	109.2°	109.7°
C8	C9	H19	109.2°	109.7°
C7	O2	C8	110.5°	114.2°
O2	C7	H7	108.7°	109.5°
O2	C7	H8	108.7°	109.5°
O2	C8	H9	108.9°	109.5°
O2	C8	H10	108.9°	109.6°
H3	C4	H4	109.5°	109.5°
H5	C6	H6	109.5°	109.6°
H7	C7	H8	109.4°	109.6°
H9	C8	H10	109.5°	109.6°
H13	C1	H14	109.5°	109.5°
H13	C1	H15	109.4°	109.5°
H14	C1	H15	109.5°	109.5°
H18	C9	H19	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	S1	N1	179.9°	180.0°
C1	C2	S1	C10	169.2°	180.0°
C1	C2	N1	C3	168.5°	180.0°
C2	C1	H13	H14	120.0°	120.0°
C2	C1	H13	H15	120.0°	120.0°
C2	C1	H14	H15	120.0°	120.0°
C2	S1	C10	C3	6.9°	0.0°
S1	C2	N1	C3	11.7°	0.0°
C2	S1	C10	H11	173.1°	180.0°
S1	C2	C1	H13	0.0°	90.0°
S1	C2	C1	H14	120.0°	30.0°
S1	C2	C1	H15	120.0°	150.0°
C10	S1	C2	N1	10.9°	0.0°
S1	C10	C3	H11	180.0°	180.0°
S1	C10	C3	N1	2.0°	0.0°
S1	C10	C3	C4	177.9°	180.0°
C2	N1	C3	C10	6.2°	0.0°
C2	N1	C3	C4	173.9°	180.0°
N1	C2	C1	H13	179.8°	90.0°
N1	C2	C1	H14	60.2°	149.9°
N1	C2	C1	H15	59.8°	30.0°
C10	C3	N1	C4	179.9°	180.0°
C10	C3	C4	C5	111.7°	125.0°
C10	C3	C4	H3	8.9°	5.0°
C10	C3	C4	H4	127.7°	115.0°
N1	C3	C4	C5	68.4°	55.1°
N1	C3	C4	H3	171.0°	175.0°
N1	C3	C4	H4	52.3°	64.9°
N1	C3	C10	H11	178.0°	180.0°
C3	C4	C5	H3	120.6°	120.0°
C3	C4	C5	H4	120.6°	120.0°
C3	C4	C5	O1	14.7°	0.0°
C3	C4	C5	N2	164.8°	180.0°
C3	C4	H3	H4	118.1°	120.1°
C4	C3	C10	H11	2.1°	0.0°
C4	C5	O1	N2	179.5°	180.0°
C4	C5	N2	C6	165.8°	180.0°
C4	C5	N2	C9	9.0°	0.0°
C5	C4	H3	H4	118.1°	119.9°
O1	C5	N2	C6	14.6°	0.0°
O1	C5	N2	C9	171.5°	179.9°
O1	C5	C4	H3	135.4°	120.0°
O1	C5	C4	H4	105.9°	120.0°
C5	N2	C6	C9	159.2°	179.9°
C5	N2	C6	C7	143.3°	129.5°
C5	N2	C9	C8	174.0°	129.5°
N2	C5	C4	H3	44.2°	60.0°
N2	C5	C4	H4	74.6°	60.0°
C5	N2	C6	H5	96.4°	110.7°
C5	N2	C6	H6	23.0°	9.8°
C5	N2	C9	H18	53.8°	9.8°
C5	N2	C9	H19	65.9°	110.8°
N2	C6	C7	H5	120.3°	119.8°
N2	C6	C7	H6	120.3°	119.8°
C6	N2	C9	C8	27.8°	50.6°
N2	C6	C7	O2	23.5°	52.3°
N2	C6	H5	H6	119.0°	120.6°
N2	C6	C7	H7	144.0°	67.6°
N2	C6	C7	H8	97.0°	172.2°
C6	N2	C9	H18	148.0°	170.3°
C6	N2	C9	H19	92.4°	69.2°
C9	N2	C6	C7	57.4°	50.6°
N2	C9	C8	H18	120.1°	119.7°
N2	C9	C8	H19	120.1°	119.7°
N2	C9	C8	O2	33.3°	52.3°
C9	N2	C6	H5	62.9°	69.2°
C9	N2	C6	H6	177.8°	170.3°
N2	C9	C8	H9	153.6°	172.2°
N2	C9	C8	H10	87.0°	67.7°
N2	C9	H18	H19	119.5°	120.6°
C6	C7	O2	H7	120.5°	119.9°
C6	C7	O2	H8	120.5°	119.9°
C6	C7	O2	C8	37.1°	62.6°
C7	C6	H5	H6	119.1°	120.4°
C6	C7	H7	H8	118.5°	120.1°
C9	C8	O2	C7	68.5°	62.6°
C9	C8	O2	H9	120.3°	119.8°
C9	C8	O2	H10	120.3°	119.9°
C9	C8	H9	H10	119.1°	120.1°
C8	C9	H18	H19	119.6°	120.6°
O2	C7	C6	H5	96.9°	67.5°
O2	C7	C6	H6	143.8°	172.1°
O2	C7	H7	H8	118.5°	120.2°
C7	O2	C8	H9	171.1°	177.5°
C7	O2	C8	H10	51.8°	57.3°
C8	O2	C7	H7	83.4°	57.3°
C8	O2	C7	H8	157.6°	177.5°
O2	C8	H9	H10	119.0°	120.2°
O2	C8	C9	H18	86.8°	172.0°
O2	C8	C9	H19	153.4°	67.4°
H5	C6	C7	H7	23.7°	172.7°
H5	C6	C7	H8	142.6°	52.4°
H6	C6	C7	H7	95.7°	52.2°
H6	C6	C7	H8	23.3°	68.0°
H9	C8	C9	H18	33.5°	68.1°
H9	C8	C9	H19	86.3°	52.4°
H10	C8	C9	H18	152.9°	52.0°
H10	C8	C9	H19	33.2°	172.6°
H13	C1	H14	H15	120.0°	120.0°

Release date:	2019-07-10
Definition date:	2019-05-29
Last modified:	2019-07-05
Release status:	REL
Processing site:	RCSB
Derived from:	5QRR