INR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	0.00Å	1.41Å	Aromatic
C1	C6	sing	0.00Å	1.42Å	Aromatic
C1	N7	sing	0.00Å	1.34Å
C2	C3	sing	0.00Å	1.42Å	Aromatic
C2	C8	sing	0.00Å	1.50Å
C6	C5	doub	0.00Å	1.43Å	Aromatic
C6	HC6	sing	0.00Å	1.10Å
N7	C9	sing	0.00Å	1.32Å
N7	H7	sing	0.00Å	1.02Å
C3	C4	doub	0.00Å	1.43Å	Aromatic
C3	HC3	sing	0.00Å	1.10Å
C8	O10	doub	0.00Å	1.21Å
C8	C9	sing	0.00Å	1.48Å
C4	C5	sing	0.00Å	1.44Å	Aromatic
C4	HC4	sing	0.00Å	1.10Å
C5	HC5	sing	0.00Å	1.10Å
C9	C11	doub	0.00Å	1.36Å
C11	C12	sing	0.00Å	1.48Å
C11	C15	sing	0.00Å	1.53Å
C12	O13	doub	0.00Å	1.23Å
C12	N14	sing	0.00Å	1.30Å
C15	C16	doub	0.00Å	1.41Å	Aromatic
C15	C20	sing	0.00Å	1.43Å	Aromatic
N14	C16	sing	0.00Å	1.34Å
N14	H14	sing	0.00Å	1.02Å
C16	C17	sing	0.00Å	1.42Å	Aromatic
C20	C19	doub	0.00Å	1.43Å	Aromatic
C20	H20	sing	0.00Å	1.10Å
C19	C18	sing	0.00Å	1.42Å	Aromatic
C19	S21	sing	0.00Å	1.77Å
C18	C17	doub	0.00Å	1.42Å	Aromatic
C18	H18	sing	0.00Å	1.10Å
S21	O24	sing	0.00Å	1.49Å
S21	O23	doub	0.00Å	1.45Å
S21	O22	doub	0.00Å	1.45Å
C17	H17	sing	0.00Å	1.10Å
O24	H24	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	121.3°	90.0°
C2	C1	N7	110.8°	90.0°
C1	C2	C3	122.2°	90.0°
C1	C2	C8	103.1°	90.0°
C6	C1	N7	127.9°	90.0°
C1	C6	C5	117.6°	90.0°
C1	C6	HC6	120.9°	90.0°
C1	N7	C9	114.2°	90.0°
C1	N7	H7	110.4°	90.0°
C3	C2	C8	134.7°	90.0°
C2	C3	C4	117.3°	90.0°
C2	C3	HC3	121.2°	90.0°
C2	C8	O10	124.5°	90.0°
C2	C8	C9	106.2°	90.0°
C5	C6	HC6	121.5°	90.0°
C6	C5	C4	120.9°	90.0°
C6	C5	HC5	119.4°	90.0°
C9	N7	H7	110.5°	90.0°
N7	C9	C8	105.7°	90.0°
N7	C9	C11	121.1°	90.0°
C4	C3	HC3	121.5°	90.0°
C3	C4	C5	120.7°	90.0°
C3	C4	HC4	119.3°	90.0°
O10	C8	C9	129.3°	90.0°
C8	C9	C11	133.3°	90.0°
C5	C4	HC4	120.0°	90.0°
C4	C5	HC5	119.7°	90.0°
C9	C11	C12	124.6°	90.0°
C9	C11	C15	132.5°	90.0°
C12	C11	C15	102.8°	90.0°
C11	C12	O13	124.1°	90.0°
C11	C12	N14	109.6°	90.0°
C11	C15	C16	103.5°	90.0°
C11	C15	C20	136.7°	90.0°
O13	C12	N14	126.3°	90.0°
C12	N14	C16	112.3°	90.0°
C12	N14	H14	122.6°	90.0°
C16	C15	C20	119.7°	90.0°
C15	C16	N14	111.7°	90.0°
C15	C16	C17	122.2°	90.0°
C15	C20	C19	118.7°	90.0°
C15	C20	H20	120.4°	90.0°
C16	N14	H14	125.0°	90.0°
N14	C16	C17	126.1°	90.0°
C16	C17	C18	118.4°	90.0°
C16	C17	H17	120.6°	90.0°
C19	C20	H20	120.9°	90.0°
C20	C19	C18	120.8°	90.0°
C20	C19	S21	117.4°	90.0°
C18	C19	S21	121.9°	90.0°
C19	C18	C17	120.3°	90.0°
C19	C18	H18	119.8°	90.0°
C19	S21	O24	104.6°	90.0°
C19	S21	O23	109.0°	90.0°
C19	S21	O22	106.7°	90.0°
C17	C18	H18	119.9°	90.0°
C18	C17	H17	121.0°	90.0°
O24	S21	O23	109.3°	90.0°
O24	S21	O22	106.9°	90.0°
S21	O24	H24	104.6°	90.0°
O23	S21	O22	119.3°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	N7	179.7°	90.0°
C1	C2	C3	C8	179.8°	90.0°
C2	C1	C6	C5	0.3°	90.0°
C2	C1	C6	HC6	179.7°	90.0°
C2	C1	N7	C9	0.8°	90.0°
C2	C1	N7	H7	124.5°	90.0°
C1	C2	C3	C4	0.2°	90.0°
C1	C2	C3	HC3	179.7°	90.0°
C1	C2	C8	O10	179.7°	90.0°
C1	C2	C8	C9	0.5°	90.0°
C6	C1	C2	C3	0.3°	90.0°
C6	C1	C2	C8	179.8°	90.0°
C1	C6	C5	HC6	180.0°	90.0°
C6	C1	N7	C9	179.5°	90.0°
C6	C1	N7	H7	55.2°	90.0°
C1	C6	C5	C4	0.1°	90.0°
C1	C6	C5	HC5	179.8°	90.0°
N7	C1	C2	C3	179.9°	90.0°
N7	C1	C2	C8	0.1°	90.0°
N7	C1	C6	C5	180.0°	90.0°
N7	C1	C6	HC6	0.0°	90.0°
C1	N7	C9	H7	125.2°	90.0°
C1	N7	C9	C8	1.1°	90.0°
C1	N7	C9	C11	179.6°	90.0°
C2	C3	C4	HC3	180.0°	90.0°
C3	C2	C8	O10	0.1°	90.0°
C3	C2	C8	C9	179.3°	90.0°
C2	C3	C4	C5	0.1°	90.0°
C2	C3	C4	HC4	179.9°	90.0°
C2	C8	C9	N7	0.9°	90.0°
C8	C2	C3	C4	180.0°	90.0°
C8	C2	C3	HC3	0.0°	90.0°
C2	C8	O10	C9	179.0°	90.0°
C2	C8	C9	C11	179.9°	90.0°
C6	C5	C4	C3	0.1°	90.0°
C6	C5	C4	HC5	180.0°	90.0°
C6	C5	C4	HC4	179.9°	90.0°
HC6	C6	C5	C4	179.9°	90.0°
HC6	C6	C5	HC5	0.2°	90.0°
N7	C9	C8	O10	179.9°	90.0°
N7	C9	C8	C11	179.2°	90.0°
N7	C9	C11	C12	1.0°	90.0°
N7	C9	C11	C15	179.0°	90.0°
H7	N7	C9	C8	124.2°	90.0°
H7	N7	C9	C11	55.1°	90.0°
C3	C4	C5	HC4	180.0°	90.0°
C3	C4	C5	HC5	179.9°	90.0°
HC3	C3	C4	C5	179.9°	90.0°
HC3	C3	C4	HC4	0.1°	90.0°
O10	C8	C9	C11	0.8°	90.0°
C8	C9	C11	C12	180.0°	90.0°
C8	C9	C11	C15	2.0°	90.0°
HC4	C4	C5	HC5	0.1°	90.0°
C9	C11	C12	C15	178.5°	90.0°
C9	C11	C12	O13	1.4°	90.0°
C9	C11	C12	N14	178.8°	90.0°
C9	C11	C15	C16	178.4°	90.0°
C9	C11	C15	C20	1.5°	90.0°
C11	C12	O13	N14	179.8°	90.0°
C12	C11	C15	C16	0.1°	90.0°
C12	C11	C15	C20	179.8°	90.0°
C11	C12	N14	C16	0.4°	90.0°
C11	C12	N14	H14	179.6°	90.0°
C15	C11	C12	O13	179.9°	90.0°
C15	C11	C12	N14	0.3°	90.0°
C11	C15	C16	C20	179.9°	90.0°
C11	C15	C16	N14	0.2°	90.0°
C11	C15	C16	C17	179.7°	90.0°
C11	C15	C20	C19	179.6°	90.0°
C11	C15	C20	H20	0.4°	90.0°
O13	C12	N14	C16	179.8°	90.0°
O13	C12	N14	H14	0.2°	90.0°
C12	N14	C16	C15	0.4°	90.0°
C12	N14	C16	H14	180.0°	90.0°
C12	N14	C16	C17	179.5°	90.0°
C15	C16	N14	C17	179.9°	90.0°
C15	C16	N14	H14	179.6°	90.0°
C16	C15	C20	C19	0.3°	90.0°
C16	C15	C20	H20	179.7°	90.0°
C15	C16	C17	C18	0.1°	90.0°
C15	C16	C17	H17	179.9°	90.0°
C20	C15	C16	N14	179.9°	90.0°
C20	C15	C16	C17	0.2°	90.0°
C15	C20	C19	H20	180.0°	90.0°
C15	C20	C19	C18	0.1°	90.0°
C15	C20	C19	S21	179.7°	90.0°
N14	C16	C17	C18	179.7°	90.0°
N14	C16	C17	H17	0.3°	90.0°
H14	N14	C16	C17	0.5°	90.0°
C16	C17	C18	C19	0.4°	90.0°
C16	C17	C18	H17	180.0°	90.0°
C16	C17	C18	H18	179.6°	90.0°
C20	C19	C18	S21	179.8°	90.0°
C20	C19	C18	C17	0.3°	90.0°
C20	C19	C18	H18	179.7°	90.0°
C20	C19	S21	O24	178.7°	90.0°
C20	C19	S21	O23	61.8°	90.0°
C20	C19	S21	O22	68.2°	90.0°
H20	C20	C19	C18	180.0°	90.0°
H20	C20	C19	S21	0.3°	90.0°
C19	C18	C17	H18	180.0°	90.0°
C18	C19	S21	O24	1.1°	90.0°
C18	C19	S21	O23	118.0°	90.0°
C18	C19	S21	O22	112.0°	90.0°
C19	C18	C17	H17	179.6°	90.0°
S21	C19	C18	C17	179.9°	90.0°
S21	C19	C18	H18	0.1°	90.0°
C19	S21	O24	O23	116.6°	90.0°
C19	S21	O24	O22	112.9°	90.0°
C19	S21	O23	O22	122.8°	90.0°
C19	S21	O24	H24	180.0°	90.0°
H18	C18	C17	H17	0.4°	90.0°
O24	S21	O23	O22	123.4°	90.0°
O23	S21	O24	H24	63.4°	90.0°
O22	S21	O24	H24	67.1°	90.0°

Definition date:	2000-10-17
Last modified:	2021-03-01
Release status:	REL
Processing site:	EBI
Derived from:	1E9H