VZP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	S	doub	1.42Å	1.44Å
C4	N1	sing	1.46Å	1.46Å
S	O2	doub	1.42Å	1.44Å
S	C7	sing	1.83Å	1.69Å
S	C8	sing	1.83Å	1.79Å
C7	C6	sing	1.55Å	1.52Å
C8	C5	sing	1.54Å	1.52Å
N1	C5	sing	1.47Å	1.48Å
N1	C3	sing	1.35Å	1.37Å
C5	C6	sing	1.54Å	1.52Å
N	C3	sing	1.35Å	1.34Å
N	C1	sing	1.46Å	1.46Å
C3	O	doub	1.22Å	1.22Å
C	C1	sing	1.53Å	1.50Å
C2	C1	sing	1.53Å	1.50Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C5	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
N	H11	sing	0.97Å	1.00Å
C1	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å
C	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S	O2	117.7°	119.9°
O1	S	C7	109.7°	109.3°
O1	S	C8	109.7°	109.5°
C4	N1	C5	118.0°	120.0°
C4	N1	C3	124.6°	120.0°
N1	C4	H1	109.5°	109.5°
N1	C4	H2	109.5°	109.4°
N1	C4	H3	109.4°	109.5°
O2	S	C7	110.2°	109.3°
O2	S	C8	110.7°	109.4°
C7	S	C8	96.9°	97.0°
S	C7	C6	104.9°	102.6°
S	C7	H7	110.6°	110.8°
S	C7	H8	110.6°	111.0°
S	C8	C5	105.4°	105.1°
S	C8	H9	110.5°	110.3°
S	C8	H10	110.5°	110.4°
C7	C6	C5	104.6°	106.6°
C7	C6	H5	110.7°	110.0°
C7	C6	H6	110.7°	110.1°
C6	C7	H7	110.6°	110.8°
C6	C7	H8	110.6°	110.7°
C8	C5	N1	118.4°	109.6°
C8	C5	C6	106.5°	108.7°
C8	C5	H4	105.2°	109.6°
C5	C8	H9	110.5°	110.3°
C5	C8	H10	110.5°	110.4°
C5	N1	C3	117.3°	120.0°
N1	C5	C6	114.6°	109.6°
N1	C5	H4	105.7°	109.7°
N1	C3	N	116.9°	120.0°
N1	C3	O	121.8°	120.0°
C6	C5	H4	105.2°	109.6°
C5	C6	H5	110.7°	110.0°
C5	C6	H6	110.7°	110.0°
C3	N	C1	122.0°	120.0°
N	C3	O	121.3°	120.0°
C3	N	H11	119.0°	119.9°
N	C1	C	109.6°	109.4°
N	C1	C2	109.4°	109.5°
C1	N	H11	119.0°	120.1°
N	C1	H12	109.1°	109.5°
C	C1	C2	111.4°	109.5°
C	C1	H12	108.6°	109.5°
C1	C	H16	109.5°	109.5°
C1	C	H17	109.5°	109.5°
C1	C	H18	109.5°	109.5°
C2	C1	H12	108.6°	109.5°
C1	C2	H13	109.5°	109.5°
C1	C2	H14	109.5°	109.4°
C1	C2	H15	109.5°	109.4°
H1	C4	H2	109.5°	109.4°
H1	C4	H3	109.5°	109.5°
H2	C4	H3	109.5°	109.5°
H5	C6	H6	109.5°	110.0°
H7	C7	H8	109.5°	110.7°
H9	C8	H10	109.5°	110.2°
H13	C2	H14	109.5°	109.5°
H13	C2	H15	109.4°	109.5°
H14	C2	H15	109.5°	109.4°
H16	C	H17	109.4°	109.5°
H16	C	H18	109.4°	109.5°
H17	C	H18	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S	O2	C7	126.8°	127.3°
O1	S	O2	C8	127.2°	127.6°
O1	S	C7	C8	113.9°	113.5°
O1	S	C7	C6	140.5°	90.3°
O1	S	C8	C5	113.9°	115.5°
O1	S	C7	H7	100.2°	28.0°
O1	S	C7	H8	21.2°	151.4°
O1	S	C8	H9	5.4°	125.6°
O1	S	C8	H10	126.7°	3.5°
C4	N1	C5	C8	38.2°	59.5°
C4	N1	C5	C3	175.3°	179.7°
C4	N1	C5	C6	88.9°	59.7°
C4	N1	C3	N	4.4°	0.4°
C4	N1	C3	O	175.6°	179.7°
N1	C4	H1	H2	120.0°	120.0°
N1	C4	H1	H3	120.0°	120.1°
N1	C4	H2	H3	120.0°	120.0°
C4	N1	C5	H4	155.7°	179.9°
O2	S	C7	C8	115.1°	113.4°
O2	S	C7	C6	88.5°	136.6°
O2	S	C8	C5	114.6°	111.2°
O2	S	C7	H7	30.8°	105.2°
O2	S	C7	H8	152.3°	18.3°
O2	S	C8	H9	126.0°	7.7°
O2	S	C8	H10	4.7°	129.8°
S	C7	C6	H7	119.3°	118.3°
S	C7	C6	H8	119.3°	118.4°
C7	S	C8	C5	0.1°	2.2°
S	C7	C6	C5	45.7°	42.4°
S	C7	C6	H5	73.5°	76.9°
S	C7	C6	H6	164.9°	161.8°
S	C7	H7	H8	122.1°	123.6°
C7	S	C8	H9	119.3°	121.1°
C7	S	C8	H10	119.4°	116.9°
C8	S	C7	C6	26.6°	23.2°
S	C8	C5	H9	119.4°	118.9°
S	C8	C5	H10	119.4°	119.0°
S	C8	C5	N1	104.0°	147.8°
S	C8	C5	C6	26.8°	27.9°
S	C8	C5	H4	138.1°	91.8°
C8	S	C7	H7	145.9°	141.5°
C8	S	C7	H8	92.7°	95.1°
S	C8	H9	H10	121.9°	122.2°
C7	C6	C5	C8	46.5°	47.2°
C7	C6	C5	N1	86.4°	167.0°
C7	C6	C5	H5	119.2°	119.3°
C7	C6	C5	H6	119.2°	119.4°
C7	C6	C5	H4	157.9°	72.6°
C7	C6	H5	H6	122.3°	121.4°
C6	C7	H7	H8	122.1°	123.2°
C8	C5	N1	C6	127.1°	119.2°
C8	C5	N1	H4	117.5°	120.3°
C8	C5	N1	C3	146.6°	120.8°
C8	C5	C6	H4	111.4°	119.8°
C8	C5	C6	H5	72.7°	72.1°
C8	C5	C6	H6	165.7°	166.6°
C5	C8	H9	H10	121.8°	122.1°
N1	C5	C6	H4	115.7°	120.5°
C5	N1	C3	N	170.6°	180.0°
C5	N1	C3	O	9.4°	0.1°
C5	N1	C4	H1	180.0°	90.1°
C5	N1	C4	H2	60.0°	150.0°
C5	N1	C4	H3	60.0°	30.0°
N1	C5	C6	H5	154.3°	47.7°
N1	C5	C6	H6	32.8°	73.7°
N1	C5	C8	H9	15.3°	93.4°
N1	C5	C8	H10	136.6°	28.7°
C3	N1	C5	C6	86.4°	120.0°
N1	C3	N	O	180.0°	179.9°
N1	C3	N	C1	178.3°	180.0°
C3	N1	C4	H1	5.1°	90.3°
C3	N1	C4	H2	114.9°	29.6°
C3	N1	C4	H3	125.1°	149.6°
C3	N1	C5	H4	29.0°	0.5°
N1	C3	N	H11	1.7°	0.1°
C5	C6	H5	H6	122.2°	121.4°
C5	C6	C7	H7	165.0°	160.7°
C5	C6	C7	H8	73.5°	76.0°
C6	C5	C8	H9	146.1°	146.8°
C6	C5	C8	H10	92.6°	91.1°
C3	N	C1	H11	180.0°	179.9°
C3	N	C1	C	124.7°	155.0°
C3	N	C1	C2	112.8°	85.0°
C3	N	C1	H12	5.9°	35.0°
C1	N	C3	O	1.7°	0.0°
N	C1	C	C2	121.3°	120.0°
N	C1	C	H12	119.1°	120.0°
N	C1	C2	H12	119.0°	120.0°
N	C1	C2	H13	180.0°	59.9°
N	C1	C2	H14	60.0°	180.0°
N	C1	C2	H15	60.0°	60.1°
N	C1	C	H16	180.0°	60.0°
N	C1	C	H17	60.0°	180.0°
N	C1	C	H18	60.0°	60.0°
O	C3	N	H11	178.3°	180.0°
C	C1	C2	H12	119.6°	120.0°
C	C1	N	H11	55.3°	25.0°
C	C1	C2	H13	58.6°	60.0°
C	C1	C2	H14	178.6°	60.1°
C	C1	C2	H15	61.4°	180.0°
C1	C	H16	H17	120.0°	120.0°
C1	C	H16	H18	120.0°	120.0°
C1	C	H17	H18	120.0°	119.9°
C2	C1	N	H11	67.2°	94.9°
C1	C2	H13	H14	120.0°	120.0°
C1	C2	H13	H15	120.0°	120.0°
C1	C2	H14	H15	120.0°	119.9°
C2	C1	C	H16	58.7°	180.0°
C2	C1	C	H17	61.3°	60.0°
C2	C1	C	H18	178.7°	59.9°
H1	C4	H2	H3	120.0°	120.0°
H4	C5	C6	H5	38.6°	168.2°
H4	C5	C6	H6	82.9°	46.8°
H4	C5	C8	H9	102.5°	27.0°
H4	C5	C8	H10	18.8°	149.1°
H5	C6	C7	H7	45.8°	41.4°
H5	C6	C7	H8	167.2°	164.7°
H6	C6	C7	H7	75.8°	79.9°
H6	C6	C7	H8	45.7°	43.3°
H11	N	C1	H12	174.1°	145.0°
H12	C1	C2	H13	61.0°	179.9°
H12	C1	C2	H14	59.0°	60.0°
H12	C1	C2	H15	179.0°	59.9°
H12	C1	C	H16	60.9°	59.9°
H12	C1	C	H17	179.1°	60.1°
H12	C1	C	H18	59.1°	180.0°
H13	C2	H14	H15	120.0°	120.0°
H16	C	H17	H18	119.9°	120.0°

Release date:	2021-01-13
Definition date:	2020-09-24
Last modified:	2021-01-08
Release status:	REL
Processing site:	RCSB
Derived from:	5RQ7