WGD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C3	sing	1.51Å	1.49Å
C4	N2	sing	1.47Å	1.46Å
C9	C8	sing	1.53Å	1.53Å
C9	N3	sing	1.47Å	1.46Å
C10	C3	doub	1.34Å	1.36Å	Aromatic
C10	S1	sing	1.76Å	1.71Å	Aromatic
C3	N1	sing	1.32Å	1.39Å	Aromatic
S1	C2	sing	1.71Å	1.73Å	Aromatic
N1	C2	doub	1.29Å	1.31Å	Aromatic
C8	N2	sing	1.48Å	1.48Å
C8	C7	sing	1.55Å	1.54Å
C2	C1	sing	1.51Å	1.49Å
N2	C5	sing	1.48Å	1.47Å
C7	C6	sing	1.55Å	1.52Å
C5	C6	sing	1.54Å	1.51Å
C6	F1	sing	1.40Å	1.40Å
N3	H1	sing	1.01Å	1.00Å
N3	H2	sing	1.01Å	1.00Å
C4	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C10	H12	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	H17	sing	1.09Å	1.10Å
C9	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	N2	113.5°	109.5°
C4	C3	C10	125.4°	122.8°
C4	C3	N1	120.8°	122.7°
C3	C4	H4	108.5°	109.5°
C3	C4	H5	108.5°	109.4°
C4	N2	C8	115.2°	111.0°
C4	N2	C5	116.4°	111.0°
N2	C4	H4	108.4°	109.5°
N2	C4	H5	108.5°	109.4°
C8	C9	N3	110.3°	109.4°
C9	C8	N2	112.3°	110.7°
C9	C8	C7	114.5°	110.6°
C9	C8	H11	108.5°	110.7°
C8	C9	H17	109.3°	109.5°
C8	C9	H18	109.3°	109.5°
C9	N3	H1	109.5°	111.1°
C9	N3	H2	109.5°	111.0°
N3	C9	H17	109.3°	109.5°
N3	C9	H18	109.3°	109.4°
C3	C10	S1	110.6°	107.9°
C10	C3	N1	113.8°	114.5°
C3	C10	H12	124.7°	126.0°
C10	S1	C2	89.4°	90.3°
S1	C10	H12	124.7°	126.0°
C3	N1	C2	111.4°	117.1°
S1	C2	N1	113.8°	110.1°
S1	C2	C1	121.3°	124.9°
N1	C2	C1	124.9°	124.9°
N2	C8	C7	103.9°	103.2°
C8	N2	C5	107.9°	105.9°
N2	C8	H11	109.1°	110.7°
C8	C7	C6	105.7°	102.9°
C8	C7	H9	110.4°	110.7°
C8	C7	H10	110.4°	110.9°
C7	C8	H11	108.4°	110.7°
C2	C1	H13	109.5°	109.5°
C2	C1	H14	109.5°	109.5°
C2	C1	H15	109.5°	109.4°
N2	C5	C6	101.7°	107.0°
N2	C5	H6	111.4°	109.9°
N2	C5	H7	111.4°	110.1°
C7	C6	C5	102.5°	105.1°
C7	C6	F1	108.7°	110.3°
C7	C6	H8	110.9°	110.4°
C6	C7	H9	110.4°	110.7°
C6	C7	H10	110.4°	110.7°
C5	C6	F1	110.3°	110.3°
C6	C5	H6	111.4°	110.0°
C6	C5	H7	111.4°	109.9°
C5	C6	H8	111.0°	110.3°
F1	C6	H8	112.9°	110.3°
H1	N3	H2	109.5°	111.1°
H4	C4	H5	109.4°	109.5°
H6	C5	H7	109.5°	109.9°
H9	C7	H10	109.5°	110.6°
H13	C1	H14	109.5°	109.5°
H13	C1	H15	109.4°	109.5°
H14	C1	H15	109.5°	109.5°
H17	C9	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	N2	H4	120.6°	120.1°
C3	C4	N2	H5	120.6°	119.9°
C4	C3	C10	N1	177.7°	179.9°
C4	C3	C10	S1	169.1°	180.0°
C4	C3	N1	C2	175.5°	180.0°
C3	C4	N2	C8	172.9°	170.0°
C3	C4	N2	C5	59.2°	72.5°
C3	C4	H4	H5	118.2°	119.9°
C4	C3	C10	H12	10.9°	0.1°
C4	N2	C8	C9	82.8°	81.8°
N2	C4	C3	C10	124.9°	95.0°
N2	C4	C3	N1	57.6°	85.1°
C4	N2	C8	C5	132.0°	120.6°
C4	N2	C8	C7	152.9°	159.8°
C4	N2	C5	C6	171.1°	145.9°
N2	C4	H4	H5	118.2°	120.0°
C4	N2	C5	H6	52.4°	94.8°
C4	N2	C5	H7	70.1°	26.4°
C4	N2	C8	H11	37.5°	41.4°
C8	C9	N3	H17	120.1°	120.1°
C8	C9	N3	H18	120.1°	119.9°
C9	C8	N2	C7	124.3°	118.4°
C9	C8	N2	H11	120.3°	123.2°
C9	C8	C7	H11	121.2°	123.1°
C9	C8	N2	C5	145.2°	157.6°
C9	C8	C7	C6	116.6°	155.9°
C8	C9	N3	H1	180.0°	56.0°
C8	C9	N3	H2	60.0°	179.9°
C9	C8	C7	H9	2.7°	85.8°
C9	C8	C7	H10	123.9°	37.4°
C8	C9	H17	H18	119.6°	120.0°
N3	C9	C8	N2	46.0°	55.1°
N3	C9	C8	C7	72.1°	168.8°
C9	N3	H1	H2	120.0°	124.0°
N3	C9	C8	H11	166.7°	68.1°
N3	C9	H17	H18	119.6°	120.0°
C3	C10	S1	H12	180.0°	179.9°
C3	C10	S1	C2	9.4°	0.0°
C10	C3	N1	C2	2.4°	0.1°
C10	C3	C4	H4	114.5°	145.0°
C10	C3	C4	H5	4.2°	25.0°
S1	C10	C3	N1	8.6°	0.1°
C10	S1	C2	N1	8.5°	0.0°
C10	S1	C2	C1	170.3°	180.0°
C3	N1	C2	S1	5.1°	0.0°
C3	N1	C2	C1	173.6°	180.0°
N1	C3	C4	H4	63.0°	34.9°
N1	C3	C4	H5	178.2°	155.0°
N1	C3	C10	H12	171.3°	180.0°
S1	C2	N1	C1	178.7°	180.0°
C2	S1	C10	H12	170.6°	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°
N1	C2	C1	H13	178.6°	90.0°
N1	C2	C1	H14	61.4°	150.0°
N1	C2	C1	H15	58.6°	30.0°
N2	C8	C7	H11	115.9°	118.4°
N2	C8	C7	C6	6.2°	37.4°
C8	N2	C5	C6	39.7°	25.3°
C8	N2	C4	H4	52.3°	49.9°
C8	N2	C4	H5	66.5°	70.1°
C8	N2	C5	H6	79.0°	144.7°
C8	N2	C5	H7	158.5°	94.1°
N2	C8	C7	H9	125.6°	155.7°
N2	C8	C7	H10	113.2°	81.1°
N2	C8	C9	H17	74.1°	65.0°
N2	C8	C9	H18	166.1°	175.0°
C7	C8	N2	C5	20.9°	39.2°
C8	C7	C6	H9	119.4°	118.4°
C8	C7	C6	H10	119.4°	118.6°
C8	C7	C6	C5	29.7°	22.0°
C8	C7	C6	F1	87.0°	140.9°
C8	C7	C6	H8	148.2°	97.0°
C8	C7	H9	H10	121.8°	123.4°
C7	C8	C9	H17	167.7°	48.8°
C7	C8	C9	H18	48.0°	71.2°
C2	C1	H13	H14	120.0°	120.0°
C2	C1	H13	H15	120.0°	120.0°
C2	C1	H14	H15	120.0°	120.0°
N2	C5	C6	C7	41.8°	1.2°
N2	C5	C6	H6	118.7°	119.3°
N2	C5	C6	H7	118.7°	119.5°
N2	C5	C6	F1	73.7°	117.7°
C5	N2	C4	H4	179.8°	167.4°
C5	N2	C4	H5	61.4°	47.4°
N2	C5	H6	H7	123.6°	121.3°
N2	C5	C6	H8	160.4°	120.2°
C5	N2	C8	H11	94.5°	79.2°
C7	C6	C5	F1	115.5°	118.9°
C7	C6	C5	H8	118.5°	119.0°
C7	C6	F1	H8	123.6°	122.2°
C7	C6	C5	H6	76.9°	120.5°
C7	C6	C5	H7	160.6°	118.3°
C6	C7	H9	H10	121.7°	123.1°
C6	C7	C8	H11	122.1°	81.0°
C5	C6	F1	H8	124.9°	122.0°
C6	C5	H6	H7	123.6°	121.2°
C5	C6	C7	H9	149.0°	140.3°
C5	C6	C7	H10	89.8°	96.6°
F1	C6	C5	H6	167.6°	1.6°
F1	C6	C5	H7	45.0°	122.8°
F1	C6	C7	H9	32.4°	100.8°
F1	C6	C7	H10	153.5°	22.3°
H1	N3	C9	H17	59.9°	176.0°
H1	N3	C9	H18	59.9°	64.0°
H2	N3	C9	H17	179.9°	59.9°
H2	N3	C9	H18	60.1°	60.1°
H6	C5	C6	H8	41.7°	120.4°
H7	C5	C6	H8	80.9°	0.7°
H8	C6	C7	H9	92.4°	21.4°
H8	C6	C7	H10	28.8°	144.4°
H9	C7	C8	H11	118.5°	37.3°
H10	C7	C8	H11	2.7°	160.5°
H11	C8	C9	H17	46.6°	171.9°
H11	C8	C9	H18	73.2°	51.8°
H13	C1	H14	H15	120.0°	120.0°

Release date:	2020-11-25
Definition date:	2020-10-29
Last modified:	2020-11-20
Release status:	REL
Processing site:	RCSB
Derived from:	5RW0