Q39

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.35Å	1.42Å
C1	O1	doub	1.21Å	1.24Å
C1	C2	sing	1.51Å	1.51Å
C6	C2	sing	1.53Å	1.51Å
C6	C5	sing	1.53Å	1.50Å
C2	C3	sing	1.53Å	1.46Å
C5	N2	sing	1.47Å	1.43Å
C16	C15	doub	1.34Å	1.42Å	Aromatic
C16	C17	sing	1.38Å	1.49Å	Aromatic
C15	S2	sing	1.76Å	1.67Å	Aromatic
C3	C4	sing	1.53Å	1.49Å
C17	C14	doub	1.35Å	1.45Å	Aromatic
N2	C4	sing	1.47Å	1.45Å
N2	C7	sing	1.35Å	1.47Å
S2	C14	sing	1.76Å	1.72Å	Aromatic
C14	C12	sing	1.48Å	1.51Å
C8	C7	sing	1.51Å	1.52Å
C8	C9	sing	1.53Å	1.53Å
C7	O2	doub	1.21Å	1.23Å
C12	N3	sing	1.33Å	1.37Å	Aromatic
C12	C10	doub	1.35Å	1.43Å	Aromatic
C9	C10	sing	1.51Å	1.48Å
N3	C11	doub	1.29Å	1.36Å	Aromatic
C10	S1	sing	1.76Å	1.75Å	Aromatic
C11	S1	sing	1.71Å	1.74Å	Aromatic
C11	C13	sing	1.51Å	1.48Å
C13	H1	sing	1.09Å	1.10Å
C13	H2	sing	1.09Å	1.10Å
C13	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C2	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.09Å	1.10Å
C4	H10	sing	1.09Å	1.10Å
C4	H11	sing	1.09Å	1.10Å
C5	H12	sing	1.09Å	1.10Å
C5	H13	sing	1.09Å	1.10Å
C6	H14	sing	1.09Å	1.10Å
C6	H15	sing	1.09Å	1.10Å
C8	H16	sing	1.09Å	1.10Å
C8	H17	sing	1.09Å	1.10Å
C9	H18	sing	1.09Å	1.10Å
C9	H19	sing	1.09Å	1.10Å
N1	H20	sing	0.97Å	1.00Å
N1	H21	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	O1	118.6°	120.0°
N1	C1	C2	121.1°	120.0°
C1	N1	H20	120.0°	120.0°
C1	N1	H21	120.0°	120.0°
O1	C1	C2	120.2°	120.1°
C1	C2	C6	115.2°	109.4°
C1	C2	C3	104.6°	109.4°
C1	C2	H7	108.7°	109.5°
C2	C6	C5	114.3°	109.3°
C6	C2	C3	110.1°	109.5°
C6	C2	H7	108.7°	109.5°
C2	C6	H14	108.3°	109.5°
C2	C6	H15	108.2°	109.5°
C6	C5	N2	111.7°	108.8°
C6	C5	H12	108.9°	109.6°
C6	C5	H13	108.9°	109.7°
C5	C6	H14	108.3°	109.5°
C5	C6	H15	108.3°	109.5°
C2	C3	C4	112.8°	109.3°
C3	C2	H7	109.4°	109.5°
C2	C3	H8	108.6°	109.6°
C2	C3	H9	108.6°	109.5°
C5	N2	C4	119.0°	118.7°
C5	N2	C7	124.7°	120.7°
N2	C5	H12	108.9°	109.6°
N2	C5	H13	108.9°	109.6°
C15	C16	C17	111.8°	115.0°
C16	C15	S2	110.9°	109.8°
C16	C15	H4	124.5°	125.1°
C15	C16	H5	124.1°	122.5°
C16	C17	C14	111.4°	114.7°
C17	C16	H5	124.1°	122.5°
C16	C17	H6	124.3°	122.7°
C15	S2	C14	97.7°	91.0°
S2	C15	H4	124.5°	125.1°
C3	C4	N2	112.7°	108.8°
C4	C3	H8	108.6°	109.5°
C4	C3	H9	108.6°	109.4°
C3	C4	H10	108.7°	109.6°
C3	C4	H11	108.7°	109.6°
C17	C14	S2	108.3°	109.5°
C17	C14	C12	123.6°	125.3°
C14	C17	H6	124.3°	122.6°
C4	N2	C7	116.3°	120.6°
N2	C4	H10	108.7°	109.5°
N2	C4	H11	108.7°	109.7°
N2	C7	C8	123.4°	120.0°
N2	C7	O2	119.5°	120.0°
S2	C14	C12	128.2°	125.3°
C14	C12	N3	122.4°	123.0°
C14	C12	C10	127.1°	123.0°
C7	C8	C9	106.6°	109.5°
C8	C7	O2	117.1°	119.9°
C7	C8	H16	110.2°	109.4°
C7	C8	H17	110.2°	109.5°
C8	C9	C10	110.9°	109.5°
C9	C8	H16	110.2°	109.5°
C9	C8	H17	110.2°	109.5°
C8	C9	H18	109.1°	109.5°
C8	C9	H19	109.1°	109.5°
N3	C12	C10	110.5°	114.0°
C12	N3	C11	116.1°	117.1°
C12	C10	C9	127.2°	126.1°
C12	C10	S1	111.6°	107.9°
C9	C10	S1	121.1°	126.0°
C10	C9	H18	109.1°	109.5°
C10	C9	H19	109.1°	109.4°
N3	C11	S1	111.5°	110.6°
N3	C11	C13	125.6°	124.7°
C10	S1	C11	90.3°	90.4°
S1	C11	C13	123.0°	124.8°
C11	C13	H1	109.5°	109.5°
C11	C13	H2	109.5°	109.5°
C11	C13	H3	109.5°	109.5°
H1	C13	H2	109.4°	109.4°
H1	C13	H3	109.5°	109.4°
H2	C13	H3	109.4°	109.5°
H8	C3	H9	109.5°	109.6°
H10	C4	H11	109.5°	109.6°
H12	C5	H13	109.5°	109.6°
H14	C6	H15	109.4°	109.5°
H16	C8	H17	109.4°	109.4°
H18	C9	H19	109.5°	109.5°
H20	N1	H21	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	O1	C2	177.0°	179.7°
N1	C1	C2	C6	114.6°	60.2°
N1	C1	C2	C3	124.5°	179.7°
N1	C1	C2	H7	7.7°	59.8°
C1	N1	H20	H21	180.0°	180.0°
O1	C1	C2	C6	68.5°	120.0°
O1	C1	C2	C3	52.5°	0.0°
O1	C1	C2	H7	169.2°	120.0°
O1	C1	N1	H20	0.0°	0.0°
O1	C1	N1	H21	180.0°	180.0°
C1	C2	C6	C3	117.9°	119.9°
C1	C2	C6	H7	122.3°	120.0°
C1	C2	C6	C5	170.8°	178.6°
C1	C2	C3	H7	116.3°	120.0°
C1	C2	C3	C4	178.3°	178.6°
C1	C2	C3	H8	57.8°	61.5°
C1	C2	C3	H9	61.2°	58.7°
C1	C2	C6	H14	68.4°	58.7°
C1	C2	C6	H15	50.1°	61.4°
C2	C1	N1	H20	177.0°	179.7°
C2	C1	N1	H21	3.0°	0.3°
C2	C6	C5	H14	120.7°	120.0°
C2	C6	C5	H15	120.7°	119.9°
C6	C2	C3	H7	119.4°	120.0°
C2	C6	C5	N2	46.0°	54.7°
C6	C2	C3	C4	54.0°	61.4°
C6	C2	C3	H8	66.5°	58.5°
C6	C2	C3	H9	174.5°	178.7°
C2	C6	C5	H12	74.4°	65.1°
C2	C6	C5	H13	166.3°	174.5°
C2	C6	H14	H15	117.8°	120.1°
C5	C6	C2	C3	52.9°	61.4°
C6	C5	N2	H12	120.3°	119.8°
C6	C5	N2	H13	120.3°	119.9°
C6	C5	N2	C4	42.6°	53.6°
C6	C5	N2	C7	137.5°	126.4°
C5	C6	C2	H7	66.9°	58.6°
C6	C5	H12	H13	119.0°	120.4°
C5	C6	H14	H15	117.8°	120.1°
C2	C3	C4	H8	120.5°	120.0°
C2	C3	C4	H9	120.5°	119.9°
C2	C3	C4	N2	49.9°	54.7°
C2	C3	H8	H9	118.5°	120.2°
C2	C3	C4	H10	170.3°	174.4°
C2	C3	C4	H11	70.6°	65.2°
C3	C2	C6	H14	173.6°	178.6°
C3	C2	C6	H15	67.8°	58.5°
C5	N2	C4	C3	44.7°	53.6°
C5	N2	C4	C7	179.9°	180.0°
C5	N2	C7	C8	0.2°	180.0°
C5	N2	C7	O2	179.7°	0.1°
C5	N2	C4	H10	165.2°	173.4°
C5	N2	C4	H11	75.7°	66.2°
N2	C5	H12	H13	119.0°	120.3°
N2	C5	C6	H14	166.7°	174.6°
N2	C5	C6	H15	74.7°	65.3°
C15	C16	C17	H5	180.0°	179.9°
C16	C15	S2	H4	180.0°	179.9°
C15	C16	C17	C14	0.2°	0.1°
C16	C15	S2	C14	0.3°	0.2°
C15	C16	C17	H6	179.9°	179.9°
C17	C16	C15	S2	0.3°	0.1°
C16	C17	C14	H6	180.0°	180.0°
C16	C17	C14	S2	0.1°	0.3°
C16	C17	C14	C12	179.6°	180.0°
C17	C16	C15	H4	179.7°	179.9°
C15	S2	C14	C17	0.2°	0.3°
C15	S2	C14	C12	179.7°	180.0°
S2	C15	C16	H5	179.7°	180.0°
C3	C4	N2	H10	120.5°	119.8°
C3	C4	N2	H11	120.5°	119.9°
C3	C4	N2	C7	135.3°	126.4°
C4	C3	C2	H7	65.4°	58.6°
C4	C3	H8	H9	118.5°	120.0°
C3	C4	H10	H11	118.5°	120.3°
C17	C14	S2	C12	179.5°	179.7°
C17	C14	C12	N3	7.3°	35.0°
C17	C14	C12	C10	173.1°	145.0°
C14	C17	C16	H5	179.9°	179.8°
C4	N2	C7	C8	179.9°	0.0°
C4	N2	C7	O2	0.4°	179.9°
N2	C4	C3	H8	70.6°	65.3°
N2	C4	C3	H9	170.4°	174.6°
N2	C4	H10	H11	118.5°	120.4°
C4	N2	C5	H12	77.7°	66.2°
C4	N2	C5	H13	162.9°	173.5°
N2	C7	C8	O2	179.5°	179.9°
N2	C7	C8	C9	170.4°	180.0°
C7	N2	C4	H10	14.9°	6.6°
C7	N2	C4	H11	104.2°	113.8°
C7	N2	C5	H12	102.2°	113.9°
C7	N2	C5	H13	17.2°	6.5°
N2	C7	C8	H16	50.8°	59.9°
N2	C7	C8	H17	70.1°	60.0°
S2	C14	C12	N3	172.2°	144.7°
S2	C14	C12	C10	7.5°	35.3°
C14	S2	C15	H4	179.7°	180.0°
S2	C14	C17	H6	179.9°	179.8°
C14	C12	N3	C10	179.7°	180.0°
C14	C12	C10	C9	0.2°	0.2°
C14	C12	N3	C11	179.8°	180.0°
C14	C12	C10	S1	179.7°	180.0°
C12	C14	C17	H6	0.4°	0.0°
C7	C8	C9	H16	119.6°	120.0°
C7	C8	C9	H17	119.6°	120.0°
C7	C8	C9	C10	101.1°	180.0°
C7	C8	H16	H17	121.3°	119.9°
C7	C8	C9	H18	19.1°	60.0°
C7	C8	C9	H19	138.7°	60.0°
C9	C8	C7	O2	10.1°	0.0°
C8	C9	C10	C12	75.0°	89.7°
C8	C9	C10	H18	120.2°	120.0°
C8	C9	C10	H19	120.2°	120.0°
C8	C9	C10	S1	105.6°	90.0°
C9	C8	H16	H17	121.3°	120.0°
C8	C9	H18	H19	119.4°	120.0°
O2	C7	C8	H16	129.7°	120.0°
O2	C7	C8	H17	109.4°	120.1°
N3	C12	C10	C9	179.5°	179.7°
N3	C12	C10	S1	0.0°	0.0°
C12	N3	C11	S1	0.2°	0.0°
C12	N3	C11	C13	179.9°	180.0°
C12	C10	C9	S1	179.5°	179.7°
C10	C12	N3	C11	0.1°	0.0°
C12	C10	S1	C11	0.1°	0.0°
C12	C10	C9	H18	164.8°	150.3°
C12	C10	C9	H19	45.2°	30.3°
C9	C10	S1	C11	179.7°	179.7°
C10	C9	C8	H16	139.4°	60.0°
C10	C9	C8	H17	18.5°	60.0°
C10	C9	H18	H19	119.4°	120.0°
N3	C11	S1	C10	0.2°	0.0°
N3	C11	S1	C13	179.9°	180.0°
N3	C11	C13	H1	0.0°	90.0°
N3	C11	C13	H2	120.0°	30.0°
N3	C11	C13	H3	120.0°	150.1°
C10	S1	C11	C13	179.9°	180.0°
S1	C10	C9	H18	14.6°	30.0°
S1	C10	C9	H19	134.2°	150.0°
S1	C11	C13	H1	179.9°	90.0°
S1	C11	C13	H2	60.1°	150.0°
S1	C11	C13	H3	59.9°	30.0°
C11	C13	H1	H2	120.0°	120.0°
C11	C13	H1	H3	120.0°	120.0°
C11	C13	H2	H3	120.0°	120.0°
H1	C13	H2	H3	120.0°	120.0°
H4	C15	C16	H5	0.3°	0.1°
H5	C16	C17	H6	0.1°	0.1°
H7	C2	C3	H8	174.1°	178.5°
H7	C2	C3	H9	55.1°	61.3°
H7	C2	C6	H14	53.9°	61.3°
H7	C2	C6	H15	172.4°	178.5°
H8	C3	C4	H10	49.9°	54.4°
H8	C3	C4	H11	168.9°	174.8°
H9	C3	C4	H10	69.2°	65.7°
H9	C3	C4	H11	49.9°	54.7°
H12	C5	C6	H14	46.4°	54.8°
H12	C5	C6	H15	164.9°	174.9°
H13	C5	C6	H14	73.0°	65.6°
H13	C5	C6	H15	45.6°	54.5°
H16	C8	C9	H18	100.4°	60.0°
H16	C8	C9	H19	19.2°	180.0°
H17	C8	C9	H18	138.7°	180.0°
H17	C8	C9	H19	101.7°	60.0°

Release date:	2021-01-13
Definition date:	2020-08-14
Last modified:	2021-01-08
Release status:	REL
Processing site:	PDBJ
Derived from:	7COZ