JIG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.41Å	1.43Å	Aromatic
C1	C3	sing	1.40Å	1.44Å	Aromatic
C1	N4	sing	1.38Å	1.40Å	Aromatic
C2	C5	sing	1.42Å	1.43Å	Aromatic
C2	N6	sing	1.34Å	1.40Å	Aromatic
C3	N7	sing	1.36Å	1.41Å	Aromatic
C3	C8	doub	1.41Å	1.43Å	Aromatic
N4	C9	sing	1.36Å	1.37Å	Aromatic
C5	C10	doub	1.41Å	1.45Å	Aromatic
C5	C11	sing	1.41Å	1.43Å	Aromatic
N6	C12	doub	1.31Å	1.34Å	Aromatic
N7	C9	doub	1.31Å	1.42Å	Aromatic
C8	C10	sing	1.36Å	1.38Å	Aromatic
C9	S13	sing	1.76Å	1.70Å
C11	C14	doub	1.37Å	1.37Å	Aromatic
C12	C14	sing	1.39Å	1.44Å	Aromatic
S13	C15	sing	1.81Å	1.81Å
C15	C16	sing	1.51Å	1.50Å
C16	C17	doub	1.38Å	1.41Å	Aromatic
C16	N18	sing	1.32Å	1.38Å	Aromatic
C17	C19	sing	1.39Å	1.43Å	Aromatic
C17	C20	sing	1.51Å	1.48Å
N18	C21	doub	1.32Å	1.35Å	Aromatic
C19	C22	doub	1.39Å	1.41Å	Aromatic
C19	O23	sing	1.36Å	1.40Å
C21	C22	sing	1.38Å	1.42Å	Aromatic
C22	C24	sing	1.51Å	1.48Å
O23	C25	sing	1.43Å	1.45Å
N4	H1	sing	0.97Å	1.00Å
C8	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C14	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.09Å	1.10Å
C15	H9	sing	1.09Å	1.10Å
C20	H10	sing	1.09Å	1.10Å
C20	H11	sing	1.09Å	1.10Å
C20	H12	sing	1.09Å	1.10Å
C21	H13	sing	1.08Å	1.08Å
C24	H14	sing	1.09Å	1.10Å
C24	H15	sing	1.09Å	1.10Å
C24	H16	sing	1.09Å	1.10Å
C25	H17	sing	1.09Å	1.10Å
C25	H18	sing	1.09Å	1.10Å
C25	H19	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	120.5°	119.8°
C2	C1	N4	128.8°	133.8°
C1	C2	C5	116.5°	119.0°
C1	C2	N6	120.8°	121.2°
C3	C1	N4	110.7°	106.5°
C1	C3	N7	105.6°	107.1°
C1	C3	C8	121.7°	120.2°
C1	N4	C9	105.0°	107.2°
C1	N4	H1	127.5°	126.4°
C5	C2	N6	122.7°	119.8°
C2	C5	C10	122.0°	120.0°
C2	C5	C11	115.6°	118.9°
C2	N6	C12	118.5°	121.4°
N7	C3	C8	132.7°	132.7°
C3	N7	C9	106.4°	109.6°
C3	C8	C10	117.9°	120.7°
C3	C8	H3	121.1°	119.7°
N4	C9	N7	112.3°	109.6°
N4	C9	S13	125.4°	125.2°
C9	N4	H1	127.5°	126.4°
C10	C5	C11	122.4°	121.1°
C5	C10	C8	121.3°	120.4°
C5	C10	H4	119.4°	119.8°
C5	C11	C14	122.7°	118.3°
C5	C11	H5	118.6°	120.9°
N6	C12	C14	123.1°	121.7°
N6	C12	H6	118.4°	119.2°
N7	C9	S13	122.4°	125.2°
C10	C8	H3	121.0°	119.6°
C8	C10	H4	119.3°	119.8°
C9	S13	C15	108.8°	100.0°
C11	C14	C12	117.4°	119.9°
C14	C11	H5	118.6°	120.9°
C11	C14	H7	121.3°	120.0°
C14	C12	H6	118.5°	119.1°
C12	C14	H7	121.3°	120.1°
S13	C15	C16	109.3°	109.5°
S13	C15	H8	109.5°	109.4°
S13	C15	H9	109.5°	109.4°
C15	C16	C17	120.0°	119.6°
C15	C16	N18	118.3°	119.6°
C16	C15	H8	109.5°	109.5°
C16	C15	H9	109.5°	109.5°
C17	C16	N18	121.7°	120.8°
C16	C17	C19	118.1°	119.1°
C16	C17	C20	120.9°	120.5°
C16	N18	C21	118.4°	121.9°
C19	C17	C20	121.0°	120.4°
C17	C19	C22	120.9°	118.3°
C17	C19	O23	118.1°	120.9°
C17	C20	H10	109.5°	109.5°
C17	C20	H11	109.5°	109.5°
C17	C20	H12	109.5°	109.5°
N18	C21	C22	124.6°	120.8°
N18	C21	H13	117.7°	119.6°
C22	C19	O23	120.9°	120.9°
C19	C22	C21	116.3°	119.1°
C19	C22	C24	124.0°	120.4°
C19	O23	C25	116.0°	117.0°
C21	C22	C24	119.7°	120.5°
C22	C21	H13	117.7°	119.6°
C22	C24	H14	109.5°	109.5°
C22	C24	H15	109.4°	109.5°
C22	C24	H16	109.4°	109.5°
O23	C25	H17	109.5°	109.5°
O23	C25	H18	109.4°	109.5°
O23	C25	H19	109.5°	109.5°
H8	C15	H9	109.5°	109.4°
H10	C20	H11	109.5°	109.5°
H10	C20	H12	109.5°	109.4°
H11	C20	H12	109.5°	109.5°
H14	C24	H15	109.5°	109.5°
H14	C24	H16	109.5°	109.4°
H15	C24	H16	109.5°	109.4°
H17	C25	H18	109.5°	109.5°
H17	C25	H19	109.5°	109.5°
H18	C25	H19	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	N4	178.5°	179.8°
C1	C2	C5	N6	179.6°	180.0°
C2	C1	C3	N7	179.2°	180.0°
C2	C1	C3	C8	1.4°	0.1°
C2	C1	N4	C9	179.2°	180.0°
C1	C2	C5	C10	0.2°	0.1°
C1	C2	C5	C11	178.4°	180.0°
C1	C2	N6	C12	179.8°	180.0°
C2	C1	N4	H1	0.8°	0.0°
C3	C1	C2	C5	1.0°	0.0°
C3	C1	C2	N6	179.4°	180.0°
C1	C3	N7	C8	179.3°	179.8°
C3	C1	N4	C9	0.8°	0.2°
C1	C3	N7	C9	0.2°	0.2°
C1	C3	C8	C10	0.5°	0.2°
C3	C1	N4	H1	179.1°	179.8°
C1	C3	C8	H3	179.5°	180.0°
N4	C1	C2	C5	179.2°	179.8°
N4	C1	C2	N6	1.2°	0.3°
N4	C1	C3	N7	0.7°	0.2°
N4	C1	C3	C8	179.9°	179.9°
C1	N4	C9	H1	180.0°	180.0°
C1	N4	C9	N7	0.7°	0.2°
C1	N4	C9	S13	178.7°	180.0°
C2	C5	C10	C11	178.2°	179.9°
C5	C2	N6	C12	0.2°	0.0°
C2	C5	C10	C8	1.1°	0.2°
C2	C5	C11	C14	2.1°	0.1°
C2	C5	C10	H4	178.9°	180.0°
C2	C5	C11	H5	177.9°	179.9°
N6	C2	C5	C10	179.4°	179.9°
N6	C2	C5	C11	1.1°	0.0°
C2	N6	C12	C14	0.7°	0.0°
C2	N6	C12	H6	179.3°	179.9°
C3	N7	C9	N4	0.3°	0.0°
N7	C3	C8	C10	179.7°	180.0°
C3	N7	C9	S13	179.2°	179.9°
N7	C3	C8	H3	0.2°	0.2°
C3	C8	C10	C5	0.7°	0.3°
C8	C3	N7	C9	179.6°	180.0°
C3	C8	C10	H3	180.0°	179.8°
C3	C8	C10	H4	179.3°	179.9°
N4	C9	N7	S13	179.5°	179.9°
N4	C9	S13	C15	41.1°	180.0°
C5	C10	C8	H4	180.0°	179.8°
C10	C5	C11	C14	179.7°	180.0°
C5	C10	C8	H3	179.3°	179.9°
C10	C5	C11	H5	0.4°	0.0°
C11	C5	C10	C8	179.2°	179.9°
C5	C11	C14	H5	180.0°	180.0°
C5	C11	C14	C12	1.6°	0.1°
C11	C5	C10	H4	0.8°	0.1°
C5	C11	C14	H7	178.3°	180.0°
N6	C12	C14	C11	0.2°	0.1°
N6	C12	C14	H6	180.0°	180.0°
N6	C12	C14	H7	179.8°	180.0°
N7	C9	S13	C15	139.5°	0.2°
N7	C9	N4	H1	179.3°	179.8°
C9	S13	C15	C16	178.6°	180.0°
S13	C9	N4	H1	1.3°	0.0°
C9	S13	C15	H8	58.7°	60.0°
C9	S13	C15	H9	61.4°	60.0°
C11	C14	C12	H7	180.0°	180.0°
C11	C14	C12	H6	179.8°	179.9°
C12	C14	C11	H5	178.3°	179.9°
S13	C15	C16	H8	120.0°	120.0°
S13	C15	C16	H9	120.0°	120.0°
S13	C15	C16	C17	88.9°	90.0°
S13	C15	C16	N18	91.6°	90.3°
S13	C15	H8	H9	120.1°	119.9°
C15	C16	C17	N18	179.4°	179.8°
C15	C16	C17	C19	178.8°	180.0°
C15	C16	C17	C20	1.0°	0.0°
C15	C16	N18	C21	179.7°	180.0°
C16	C15	H8	H9	120.1°	120.0°
C16	C17	C19	C20	179.8°	179.9°
C17	C16	N18	C21	0.8°	0.2°
C16	C17	C19	C22	2.1°	0.0°
C16	C17	C19	O23	180.0°	180.0°
C17	C16	C15	H8	31.1°	30.0°
C17	C16	C15	H9	151.1°	150.0°
C16	C17	C20	H10	89.9°	90.0°
C16	C17	C20	H11	150.1°	150.0°
C16	C17	C20	H12	30.1°	30.0°
N18	C16	C17	C19	0.7°	0.3°
N18	C16	C17	C20	179.6°	179.8°
C16	N18	C21	C22	1.0°	0.0°
N18	C16	C15	H8	148.4°	149.8°
N18	C16	C15	H9	28.3°	29.8°
C16	N18	C21	H13	179.0°	180.0°
C17	C19	C22	O23	177.9°	180.0°
C17	C19	C22	C21	1.9°	0.2°
C17	C19	C22	C24	179.0°	180.0°
C17	C19	O23	C25	101.3°	90.0°
C19	C17	C20	H10	89.9°	90.1°
C19	C17	C20	H11	30.1°	29.9°
C19	C17	C20	H12	150.1°	150.0°
C20	C17	C19	C22	178.2°	180.0°
C20	C17	C19	O23	0.2°	0.1°
C17	C20	H10	H11	120.0°	120.1°
C17	C20	H10	H12	120.0°	120.0°
C17	C20	H11	H12	120.0°	120.1°
N18	C21	C22	C19	0.4°	0.2°
N18	C21	C22	H13	180.0°	180.0°
N18	C21	C22	C24	179.5°	180.0°
C19	C22	C21	C24	179.1°	179.8°
C22	C19	O23	C25	80.8°	90.0°
C19	C22	C21	H13	179.6°	179.8°
C19	C22	C24	H14	89.5°	90.0°
C19	C22	C24	H15	150.5°	150.0°
C19	C22	C24	H16	30.5°	30.0°
O23	C19	C22	C21	179.8°	179.7°
O23	C19	C22	C24	1.1°	0.0°
C19	O23	C25	H17	180.0°	60.0°
C19	O23	C25	H18	60.0°	60.0°
C19	O23	C25	H19	60.0°	180.0°
C21	C22	C24	H14	89.6°	89.8°
C21	C22	C24	H15	30.4°	30.3°
C21	C22	C24	H16	150.4°	150.2°
C24	C22	C21	H13	0.5°	0.0°
C22	C24	H14	H15	120.0°	120.0°
C22	C24	H14	H16	120.0°	120.0°
C22	C24	H15	H16	120.0°	120.0°
O23	C25	H17	H18	120.0°	120.0°
O23	C25	H17	H19	120.0°	120.0°
O23	C25	H18	H19	120.0°	120.0°
H3	C8	C10	H4	0.7°	0.1°
H5	C11	C14	H7	1.7°	0.1°
H6	C12	C14	H7	0.2°	0.1°
H10	C20	H11	H12	120.0°	119.9°
H14	C24	H15	H16	120.0°	120.0°
H17	C25	H18	H19	120.0°	120.0°

Release date:	2022-10-12
Definition date:	2022-02-01
Last modified:	2022-10-07
Release status:	REL
Processing site:	RCSB
Derived from:	5SHP