NWP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	O2	sing	1.43Å	1.39Å
C5	C4	sing	1.53Å	1.55Å
O2	C6	sing	1.43Å	1.39Å
C6	C7	sing	1.53Å	1.49Å
C6	C8	sing	1.53Å	1.54Å
C4	N1	sing	1.47Å	1.48Å
C8	N1	sing	1.47Å	1.48Å
N1	S	sing	1.66Å	1.66Å
C2	C1	sing	1.53Å	1.54Å
C3	N	sing	1.47Å	1.49Å
S	N	sing	1.66Å	1.66Å
S	O	doub	1.42Å	1.42Å
S	O1	doub	1.42Å	1.42Å
N	C1	sing	1.47Å	1.50Å
C1	C	sing	1.53Å	1.54Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C7	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
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C1	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C2	H16	sing	1.09Å	1.10Å
C2	H17	sing	1.09Å	1.10Å
C3	H18	sing	1.09Å	1.10Å
C3	H19	sing	1.09Å	1.10Å
C3	H20	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C5	C4	110.9°	109.2°
C5	O2	C6	114.9°	114.0°
O2	C5	H3	109.1°	109.5°
O2	C5	H4	109.1°	109.5°
C5	C4	N1	109.6°	108.4°
C5	C4	H1	109.5°	109.7°
C5	C4	H2	109.4°	109.7°
C4	C5	H3	109.1°	109.5°
C4	C5	H4	109.1°	109.5°
O2	C6	C7	110.1°	109.4°
O2	C6	C8	111.7°	109.3°
O2	C6	H5	109.5°	109.6°
C7	C6	C8	109.8°	109.5°
C7	C6	H5	108.1°	109.5°
C6	C7	H6	109.5°	109.5°
C6	C7	H7	109.5°	109.4°
C6	C7	H8	109.5°	109.5°
C6	C8	N1	109.8°	108.4°
C8	C6	H5	107.6°	109.5°
C6	C8	H9	109.4°	109.7°
C6	C8	H10	109.4°	109.6°
C4	N1	C8	111.6°	118.0°
C4	N1	S	127.0°	121.0°
N1	C4	H1	109.4°	109.7°
N1	C4	H2	109.4°	109.7°
C8	N1	S	121.4°	121.0°
N1	C8	H9	109.4°	109.6°
N1	C8	H10	109.4°	109.7°
N1	S	N	104.6°	107.2°
N1	S	O	107.9°	106.4°
N1	S	O1	107.6°	106.4°
C2	C1	N	110.2°	109.5°
C2	C1	C	111.6°	109.5°
C2	C1	H14	107.2°	109.4°
C1	C2	H15	109.5°	109.5°
C1	C2	H16	109.5°	109.5°
C1	C2	H17	109.5°	109.4°
C3	N	S	120.0°	120.0°
C3	N	C1	117.5°	120.0°
N	C3	H18	109.5°	109.4°
N	C3	H19	109.4°	109.4°
N	C3	H20	109.5°	109.5°
N	S	O	109.0°	106.4°
N	S	O1	108.1°	106.4°
S	N	C1	122.3°	120.0°
O	S	O1	118.7°	123.2°
N	C1	C	112.6°	109.5°
N	C1	H14	107.7°	109.5°
C1	C	H11	109.5°	109.4°
C1	C	H12	109.5°	109.5°
C1	C	H13	109.5°	109.5°
C	C1	H14	107.2°	109.5°
H1	C4	H2	109.4°	109.6°
H3	C5	H4	109.5°	109.6°
H6	C7	H7	109.5°	109.5°
H6	C7	H8	109.5°	109.5°
H7	C7	H8	109.5°	109.5°
H9	C8	H10	109.4°	109.7°
H11	C	H12	109.5°	109.5°
H11	C	H13	109.5°	109.4°
H12	C	H13	109.5°	109.5°
H15	C2	H16	109.5°	109.5°
H15	C2	H17	109.5°	109.5°
H16	C2	H17	109.5°	109.4°
H18	C3	H19	109.5°	109.5°
H18	C3	H20	109.5°	109.5°
H19	C3	H20	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C5	C4	H3	120.2°	119.9°
O2	C5	C4	H4	120.2°	119.9°
C5	O2	C6	C7	135.8°	177.3°
C5	O2	C6	C8	13.5°	62.9°
O2	C5	C4	N1	47.4°	52.3°
O2	C5	C4	H1	167.4°	67.4°
O2	C5	C4	H2	72.6°	172.1°
O2	C5	H3	H4	119.4°	120.1°
C5	O2	C6	H5	105.5°	57.1°
C4	C5	O2	C6	62.2°	62.8°
C5	C4	N1	H1	120.1°	119.8°
C5	C4	N1	H2	120.0°	119.8°
C5	C4	N1	C8	12.0°	50.3°
C5	C4	N1	S	169.6°	129.4°
C5	C4	H1	H2	119.9°	120.5°
C4	C5	H3	H4	119.4°	120.2°
O2	C6	C7	C8	123.4°	119.7°
O2	C6	C7	H5	119.5°	120.2°
O2	C6	C8	H5	120.2°	120.1°
O2	C6	C8	N1	46.9°	52.4°
C6	O2	C5	H3	58.0°	177.2°
C6	O2	C5	H4	177.6°	57.1°
O2	C6	C7	H6	180.0°	59.7°
O2	C6	C7	H7	60.0°	60.3°
O2	C6	C7	H8	60.0°	179.7°
O2	C6	C8	H9	166.9°	172.1°
O2	C6	C8	H10	73.2°	67.4°
C7	C6	C8	H5	117.4°	120.1°
C7	C6	C8	N1	75.6°	172.2°
C6	C7	H6	H7	120.0°	119.9°
C6	C7	H6	H8	120.0°	120.0°
C6	C7	H7	H8	120.0°	120.0°
C7	C6	C8	H9	44.5°	68.1°
C7	C6	C8	H10	164.4°	52.4°
C6	C8	N1	C4	58.2°	50.2°
C6	C8	N1	H9	120.1°	119.7°
C6	C8	N1	H10	120.0°	119.7°
C6	C8	N1	S	123.3°	129.4°
C8	C6	C7	H6	56.6°	60.0°
C8	C6	C7	H7	63.4°	180.0°
C8	C6	C7	H8	176.6°	60.0°
C6	C8	H9	H10	119.9°	120.5°
C4	N1	C8	S	178.5°	179.7°
C4	N1	S	N	36.3°	90.1°
C4	N1	S	O	79.7°	156.5°
C4	N1	S	O1	151.2°	23.5°
N1	C4	H1	H2	119.9°	120.5°
N1	C4	C5	H3	72.8°	172.2°
N1	C4	C5	H4	167.6°	67.6°
C4	N1	C8	H9	178.3°	169.9°
C4	N1	C8	H10	61.8°	69.5°
C8	N1	S	N	145.4°	90.3°
C8	N1	S	O	98.6°	23.2°
C8	N1	S	O1	30.6°	156.2°
C8	N1	C4	H1	108.0°	69.5°
C8	N1	C4	H2	132.0°	170.0°
N1	C8	C6	H5	167.0°	67.7°
N1	C8	H9	H10	119.9°	120.6°
N1	S	N	C3	59.8°	90.0°
N1	S	N	O	115.2°	113.5°
N1	S	N	O1	114.5°	113.6°
N1	S	O	O1	122.6°	123.0°
N1	S	N	C1	124.3°	89.9°
S	N1	C4	H1	70.4°	110.8°
S	N1	C4	H2	49.5°	9.6°
S	N1	C8	H9	3.2°	9.7°
S	N1	C8	H10	116.7°	110.9°
C2	C1	N	C3	76.0°	60.0°
C2	C1	N	S	108.0°	119.9°
C2	C1	N	C	125.3°	120.0°
C2	C1	N	H14	116.7°	120.0°
C2	C1	C	H14	117.1°	120.0°
C2	C1	C	H11	180.0°	60.1°
C2	C1	C	H12	60.0°	59.9°
C2	C1	C	H13	60.0°	180.0°
C1	C2	H15	H16	120.0°	120.1°
C1	C2	H15	H17	120.0°	120.0°
C1	C2	H16	H17	120.0°	120.0°
C3	N	S	C1	175.9°	179.9°
C3	N	S	O	175.0°	156.5°
C3	N	S	O1	54.7°	23.6°
C3	N	C1	C	49.3°	60.1°
C3	N	C1	H14	167.3°	179.9°
N	C3	H18	H19	120.0°	119.9°
N	C3	H18	H20	120.0°	120.0°
N	C3	H19	H20	120.0°	120.0°
N	S	O	O1	124.4°	122.9°
S	N	C1	C	126.7°	120.0°
S	N	C1	H14	8.7°	0.0°
S	N	C3	H18	180.0°	90.0°
S	N	C3	H19	60.0°	29.9°
S	N	C3	H20	60.0°	150.0°
O	S	N	C1	9.1°	23.6°
O1	S	N	C1	121.2°	156.5°
N	C1	C	H14	118.3°	120.0°
N	C1	C	H11	55.4°	60.0°
N	C1	C	H12	175.4°	180.0°
N	C1	C	H13	64.6°	59.9°
N	C1	C2	H15	180.0°	60.0°
N	C1	C2	H16	60.0°	180.0°
N	C1	C2	H17	60.0°	60.0°
C1	N	C3	H18	3.9°	90.1°
C1	N	C3	H19	123.9°	150.0°
C1	N	C3	H20	116.1°	30.0°
C1	C	H11	H12	120.0°	120.0°
C1	C	H11	H13	120.0°	119.9°
C1	C	H12	H13	120.0°	120.1°
C	C1	C2	H15	54.1°	180.0°
C	C1	C2	H16	174.1°	60.0°
C	C1	C2	H17	65.9°	60.0°
H1	C4	C5	H3	47.2°	52.5°
H1	C4	C5	H4	72.4°	172.6°
H2	C4	C5	H3	167.2°	68.0°
H2	C4	C5	H4	47.6°	52.2°
H5	C6	C7	H6	60.5°	179.9°
H5	C6	C7	H7	179.5°	59.9°
H5	C6	C7	H8	59.5°	60.1°
H5	C6	C8	H9	72.9°	52.0°
H5	C6	C8	H10	47.0°	172.5°
H6	C7	H7	H8	120.0°	120.0°
H11	C	H12	H13	120.0°	120.0°
H11	C	C1	H14	62.9°	179.9°
H12	C	C1	H14	57.1°	60.0°
H13	C	C1	H14	177.1°	60.0°
H14	C1	C2	H15	63.0°	60.0°
H14	C1	C2	H16	57.0°	60.0°
H14	C1	C2	H17	177.0°	180.0°
H15	C2	H16	H17	120.0°	119.9°
H18	C3	H19	H20	120.0°	120.1°

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