RPW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C3	sing	1.51Å	1.50Å
C2	C3	doub	1.33Å	1.34Å	Aromatic
C2	N1	sing	1.32Å	1.39Å	Aromatic
C3	S1	sing	1.76Å	1.73Å	Aromatic
N1	C1	doub	1.30Å	1.30Å	Aromatic
S1	C1	sing	1.71Å	1.72Å	Aromatic
C1	N2	sing	1.39Å	1.38Å
N2	C5	sing	1.35Å	1.36Å
C5	O1	doub	1.21Å	1.23Å
C5	C6	sing	1.51Å	1.51Å
C6	C7	sing	1.51Å	1.49Å
C7	N3	sing	1.32Å	1.36Å	Aromatic
C7	C9	doub	1.33Å	1.36Å	Aromatic
N3	C8	doub	1.30Å	1.31Å	Aromatic
C9	S2	sing	1.76Å	1.72Å	Aromatic
C8	N4	sing	1.39Å	1.35Å
C8	S2	sing	1.71Å	1.73Å	Aromatic
N4	C10	sing	1.39Å	1.38Å
C10	C11	doub	1.39Å	1.40Å	Aromatic
C10	N5	sing	1.32Å	1.33Å	Aromatic
C11	C12	sing	1.38Å	1.37Å	Aromatic
N5	C14	doub	1.32Å	1.35Å	Aromatic
C12	C13	doub	1.39Å	1.38Å	Aromatic
C14	C13	sing	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.51Å	1.50Å
C11	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C15	H14	sing	1.09Å	1.10Å
C15	H13	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
N4	H9	sing	0.97Å	1.00Å
N2	H2	sing	0.97Å	1.00Å
C2	H1	sing	1.08Å	1.08Å
C4	H4	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C9	H8	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C3	C2	130.1°	126.0°
C4	C3	S1	122.2°	126.0°
C3	C4	H4	109.5°	109.5°
C3	C4	H3	109.5°	109.4°
C3	C4	H5	109.5°	109.4°
C3	C2	N1	117.5°	114.6°
C2	C3	S1	107.7°	108.1°
C3	C2	H1	121.2°	122.7°
C2	N1	C1	110.4°	116.9°
N1	C2	H1	121.3°	122.7°
C3	S1	C1	90.8°	90.3°
N1	C1	S1	113.6°	110.1°
N1	C1	N2	120.3°	124.9°
S1	C1	N2	126.0°	125.0°
C1	N2	C5	125.7°	120.0°
C1	N2	H2	117.1°	120.0°
N2	C5	O1	123.8°	120.0°
N2	C5	C6	113.0°	119.9°
C5	N2	H2	117.2°	120.0°
O1	C5	C6	123.1°	120.0°
C5	C6	C7	120.9°	109.4°
C5	C6	H6	106.6°	109.5°
C5	C6	H7	106.5°	109.5°
C6	C7	N3	117.7°	122.7°
C6	C7	C9	126.2°	122.7°
C7	C6	H6	106.5°	109.5°
C7	C6	H7	106.5°	109.5°
N3	C7	C9	116.0°	114.6°
C7	N3	C8	109.4°	116.9°
C7	C9	S2	110.6°	108.1°
C7	C9	H8	124.7°	126.0°
N3	C8	N4	124.5°	124.9°
N3	C8	S2	116.2°	110.1°
C9	S2	C8	87.7°	90.4°
S2	C9	H8	124.7°	126.0°
N4	C8	S2	119.2°	125.0°
C8	N4	C10	120.0°	120.0°
C8	N4	H9	120.0°	120.0°
N4	C10	C11	120.2°	119.7°
N4	C10	N5	117.3°	119.7°
C10	N4	H9	120.0°	120.0°
C11	C10	N5	122.2°	120.6°
C10	C11	C12	118.2°	119.1°
C10	C11	H10	120.9°	120.4°
C10	N5	C14	119.0°	121.6°
C11	C12	C13	119.7°	118.5°
C12	C11	H10	120.9°	120.4°
C11	C12	H11	120.2°	120.8°
N5	C14	C13	121.7°	120.9°
N5	C14	C15	116.0°	119.6°
C12	C13	C14	119.0°	119.3°
C13	C12	H11	120.1°	120.7°
C12	C13	H12	120.5°	120.4°
C13	C14	C15	122.4°	119.6°
C14	C13	H12	120.5°	120.3°
C14	C15	H14	109.5°	109.5°
C14	C15	H13	109.5°	109.4°
C14	C15	H15	109.5°	109.5°
H14	C15	H13	109.4°	109.5°
H14	C15	H15	109.5°	109.5°
H13	C15	H15	109.5°	109.4°
H4	C4	H3	109.5°	109.5°
H4	C4	H5	109.5°	109.5°
H3	C4	H5	109.5°	109.5°
H6	C6	H7	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C3	C2	S1	179.4°	179.9°
C4	C3	C2	N1	179.5°	179.9°
C4	C3	S1	C1	179.3°	180.0°
C4	C3	C2	H1	0.6°	0.1°
C3	C4	H4	H3	120.0°	120.0°
C3	C4	H4	H5	120.0°	120.0°
C3	C4	H3	H5	120.0°	119.9°
C3	C2	N1	H1	180.0°	180.0°
C3	C2	N1	C1	0.3°	0.1°
C2	C3	S1	C1	0.1°	0.0°
C2	C3	C4	H4	179.3°	90.0°
C2	C3	C4	H3	60.7°	150.0°
C2	C3	C4	H5	59.3°	30.0°
N1	C2	C3	S1	0.1°	0.0°
C2	N1	C1	S1	0.3°	0.1°
C2	N1	C1	N2	179.6°	179.9°
C3	S1	C1	N1	0.2°	0.1°
C3	S1	C1	N2	179.4°	179.9°
S1	C3	C2	H1	179.9°	180.0°
S1	C3	C4	H4	0.0°	89.9°
S1	C3	C4	H3	120.0°	30.1°
S1	C3	C4	H5	120.0°	150.1°
N1	C1	S1	N2	179.2°	179.9°
N1	C1	N2	C5	171.0°	0.2°
N1	C1	N2	H2	9.0°	180.0°
C1	N1	C2	H1	179.8°	179.9°
S1	C1	N2	C5	8.1°	180.0°
S1	C1	N2	H2	171.9°	0.1°
C1	N2	C5	H2	180.0°	179.9°
C1	N2	C5	O1	1.2°	0.1°
C1	N2	C5	C6	178.9°	180.0°
N2	C5	O1	C6	177.4°	179.9°
N2	C5	C6	C7	144.9°	180.0°
N2	C5	C6	H6	23.3°	60.0°
N2	C5	C6	H7	93.5°	60.0°
O1	C5	C6	C7	37.4°	0.0°
O1	C5	N2	H2	178.8°	180.0°
O1	C5	C6	H6	159.0°	120.0°
O1	C5	C6	H7	84.2°	119.9°
C5	C6	C7	H6	121.6°	120.0°
C5	C6	C7	H7	121.6°	120.0°
C5	C6	C7	N3	15.4°	55.0°
C5	C6	C7	C9	166.1°	125.0°
C6	C5	N2	H2	1.1°	0.1°
C5	C6	H6	H7	114.8°	120.0°
C6	C7	N3	C9	178.6°	179.9°
C6	C7	N3	C8	179.8°	179.9°
C6	C7	C9	S2	179.3°	179.9°
C7	C6	H6	H7	114.8°	120.0°
C6	C7	C9	H8	0.7°	0.0°
N3	C7	C9	S2	0.9°	0.0°
C7	N3	C8	N4	179.2°	180.0°
C7	N3	C8	S2	1.0°	0.0°
N3	C7	C6	H6	106.2°	175.1°
N3	C7	C6	H7	137.1°	64.9°
N3	C7	C9	H8	179.1°	180.0°
C9	C7	N3	C8	1.2°	0.0°
C7	C9	S2	H8	180.0°	180.0°
C7	C9	S2	C8	0.2°	0.0°
C9	C7	C6	H6	72.2°	5.0°
C9	C7	C6	H7	44.5°	115.0°
N3	C8	S2	C9	0.5°	0.0°
N3	C8	N4	S2	178.1°	180.0°
N3	C8	N4	C10	136.7°	174.5°
N3	C8	N4	H9	43.4°	5.4°
C9	S2	C8	N4	178.7°	180.0°
C8	N4	C10	H9	180.0°	179.9°
C8	N4	C10	C11	29.3°	174.7°
C8	N4	C10	N5	145.8°	4.9°
S2	C8	N4	C10	41.5°	5.5°
S2	C8	N4	H9	138.5°	174.6°
C8	S2	C9	H8	179.8°	180.0°
N4	C10	C11	N5	174.8°	179.6°
N4	C10	C11	C12	177.6°	180.0°
N4	C10	N5	C14	177.8°	180.0°
N4	C10	C11	H10	2.3°	0.2°
C10	C11	C12	H10	180.0°	179.8°
C11	C10	N5	C14	2.9°	0.5°
C10	C11	C12	C13	1.5°	0.2°
C10	C11	C12	H11	178.5°	179.8°
C11	C10	N4	H9	150.8°	5.2°
N5	C10	C11	C12	2.9°	0.5°
C10	N5	C14	C13	1.6°	0.2°
C10	N5	C14	C15	178.8°	179.7°
N5	C10	C11	H10	177.1°	179.8°
N5	C10	N4	H9	34.2°	175.2°
C11	C12	C13	H11	180.0°	180.0°
C11	C12	C13	C14	0.2°	0.0°
C11	C12	C13	H12	179.8°	180.0°
N5	C14	C13	C12	0.3°	0.0°
N5	C14	C13	C15	179.7°	180.0°
N5	C14	C13	H12	179.8°	180.0°
N5	C14	C15	H14	0.0°	90.0°
N5	C14	C15	H13	120.0°	30.0°
N5	C14	C15	H15	120.0°	150.0°
C12	C13	C14	H12	180.0°	180.0°
C12	C13	C14	C15	179.9°	180.0°
C13	C12	C11	H10	178.5°	180.0°
C14	C13	C12	H11	179.7°	180.0°
C13	C14	C15	H14	179.7°	90.0°
C13	C14	C15	H13	60.3°	150.0°
C13	C14	C15	H15	59.7°	30.1°
C15	C14	C13	H12	0.1°	0.0°
C14	C15	H14	H13	120.0°	120.0°
C14	C15	H14	H15	120.0°	120.1°
C14	C15	H13	H15	120.0°	120.0°
H10	C11	C12	H11	1.5°	0.0°
H11	C12	C13	H12	0.3°	0.0°
H14	C15	H13	H15	120.0°	120.0°
H4	C4	H3	H5	120.0°	120.1°

Release date:	2023-09-13
Definition date:	2022-12-06
Last modified:	2023-09-08
Release status:	REL
Processing site:	PDBE
Derived from:	8BUG