RJB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	C17	doub	1.38Å	1.39Å	Aromatic
C16	C15	sing	1.38Å	1.38Å	Aromatic
C17	C18	sing	1.38Å	1.38Å	Aromatic
C15	C14	doub	1.38Å	1.38Å	Aromatic
C18	C19	doub	1.38Å	1.38Å	Aromatic
C14	C19	sing	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.51Å	1.51Å
C19	C20	sing	1.51Å	1.50Å
O1	C1	doub	1.21Å	1.26Å
C13	C3	sing	1.54Å	1.54Å
C20	C3	sing	1.54Å	1.55Å
C2	C3	sing	1.53Å	1.54Å
C2	C1	sing	1.51Å	1.53Å
C3	C4	sing	1.51Å	1.52Å
C1	O2	sing	1.34Å	1.26Å
C4	O3	doub	1.21Å	1.22Å
C4	N1	sing	1.35Å	1.34Å
N1	C5	sing	1.46Å	1.48Å
S1	C6	sing	1.71Å	1.75Å	Aromatic
S1	C12	sing	1.76Å	1.73Å	Aromatic
C5	C6	sing	1.51Å	1.50Å
C11	C12	doub	1.39Å	1.40Å	Aromatic
C11	C10	sing	1.38Å	1.38Å	Aromatic
C6	N2	doub	1.28Å	1.29Å	Aromatic
C12	C7	sing	1.40Å	1.40Å	Aromatic
C10	C9	doub	1.39Å	1.39Å	Aromatic
N2	C7	sing	1.35Å	1.40Å	Aromatic
C7	C8	doub	1.41Å	1.39Å	Aromatic
C9	C8	sing	1.36Å	1.38Å	Aromatic
O2	H18	sing	0.97Å	0.95Å
C5	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C13	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C15	H12	sing	1.08Å	1.08Å
C17	H14	sing	1.08Å	1.08Å
C18	H15	sing	1.08Å	1.08Å
C20	H17	sing	1.09Å	1.10Å
C20	H16	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H1	sing	1.09Å	1.10Å
N1	H3	sing	0.97Å	1.00Å
C16	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C16	C15	120.7°	119.9°
C16	C17	C18	120.8°	119.9°
C16	C17	H14	119.6°	120.0°
C17	C16	H13	119.6°	120.0°
C16	C15	C14	118.6°	120.2°
C16	C15	H12	120.7°	119.9°
C15	C16	H13	119.7°	120.0°
C17	C18	C19	118.6°	120.3°
C18	C17	H14	119.6°	120.1°
C17	C18	H15	120.7°	119.9°
C15	C14	C19	120.7°	119.9°
C15	C14	C13	129.5°	130.4°
C14	C15	H12	120.7°	119.9°
C18	C19	C14	120.7°	119.8°
C18	C19	C20	129.3°	130.4°
C19	C18	H15	120.7°	119.9°
C19	C14	C13	109.9°	109.7°
C14	C19	C20	110.0°	109.8°
C14	C13	C3	102.7°	105.2°
C14	C13	H10	111.1°	110.3°
C14	C13	H11	111.1°	110.4°
C19	C20	C3	103.0°	105.2°
C19	C20	H17	111.1°	110.3°
C19	C20	H16	111.1°	110.3°
O1	C1	C2	117.3°	120.0°
O1	C1	O2	125.6°	120.0°
C13	C3	C20	102.9°	102.4°
C13	C3	C2	113.1°	110.9°
C13	C3	C4	109.4°	110.8°
C3	C13	H10	111.1°	110.3°
C3	C13	H11	111.2°	110.3°
C20	C3	C2	111.4°	110.8°
C20	C3	C4	110.7°	110.8°
C3	C20	H17	111.1°	110.3°
C3	C20	H16	111.1°	110.3°
C3	C2	C1	113.2°	109.5°
C2	C3	C4	109.2°	110.9°
C3	C2	H2	108.5°	109.5°
C3	C2	H1	108.5°	109.5°
C2	C1	O2	117.1°	120.0°
C1	C2	H2	108.5°	109.4°
C1	C2	H1	108.5°	109.4°
C3	C4	O3	121.0°	120.0°
C3	C4	N1	115.8°	120.0°
C1	O2	H18	109.5°	117.0°
O3	C4	N1	123.2°	120.0°
C4	N1	C5	121.2°	120.0°
C4	N1	H3	119.4°	120.0°
N1	C5	C6	111.2°	109.5°
N1	C5	H4	109.1°	109.4°
N1	C5	H5	109.0°	109.5°
C5	N1	H3	119.4°	120.0°
C6	S1	C12	88.9°	90.8°
S1	C6	C5	119.5°	124.2°
S1	C6	N2	116.0°	111.6°
S1	C12	C11	129.0°	131.7°
S1	C12	C7	109.4°	108.0°
C5	C6	N2	124.4°	124.2°
C6	C5	H4	109.0°	109.5°
C6	C5	H5	109.1°	109.5°
C12	C11	C10	117.9°	119.9°
C11	C12	C7	121.5°	120.3°
C12	C11	H9	121.1°	120.1°
C11	C10	C9	121.0°	120.1°
C11	C10	H8	119.5°	120.0°
C10	C11	H9	121.0°	120.0°
C6	N2	C7	110.2°	117.8°
C12	C7	N2	114.9°	111.8°
C12	C7	C8	119.5°	118.5°
C10	C9	C8	121.5°	120.8°
C10	C9	H7	119.3°	119.6°
C9	C10	H8	119.5°	119.9°
N2	C7	C8	125.6°	129.7°
C7	C8	C9	118.6°	120.4°
C7	C8	H6	120.7°	119.8°
C9	C8	H6	120.7°	119.8°
C8	C9	H7	119.3°	119.6°
H4	C5	H5	109.5°	109.5°
H10	C13	H11	109.5°	110.2°
H17	C20	H16	109.5°	110.3°
H2	C2	H1	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C16	C15	H13	180.0°	179.9°
C16	C17	C18	H14	180.0°	179.9°
C17	C16	C15	C14	0.1°	0.1°
C16	C17	C18	C19	0.1°	0.1°
C17	C16	C15	H12	179.9°	180.0°
C16	C17	C18	H15	179.9°	180.0°
C15	C16	C17	C18	0.0°	0.1°
C16	C15	C14	H12	180.0°	179.9°
C16	C15	C14	C19	0.1°	0.1°
C16	C15	C14	C13	179.9°	179.9°
C15	C16	C17	H14	179.9°	180.0°
C17	C18	C19	H15	180.0°	180.0°
C17	C18	C19	C14	0.0°	0.0°
C17	C18	C19	C20	179.7°	180.0°
C18	C17	C16	H13	180.0°	180.0°
C15	C14	C19	C18	0.1°	0.0°
C15	C14	C19	C13	179.8°	180.0°
C15	C14	C19	C20	179.7°	180.0°
C15	C14	C13	C3	159.1°	162.8°
C15	C14	C13	H10	40.2°	78.3°
C15	C14	C13	H11	82.0°	43.8°
C14	C15	C16	H13	179.9°	180.0°
C18	C19	C14	C20	179.7°	180.0°
C18	C19	C14	C13	179.9°	180.0°
C18	C19	C20	C3	159.2°	162.9°
C19	C18	C17	H14	179.9°	179.9°
C18	C19	C20	H17	81.8°	78.2°
C18	C19	C20	H16	40.3°	43.9°
C19	C14	C13	C3	20.7°	17.2°
C14	C19	C20	C3	20.5°	17.2°
C19	C14	C13	H10	139.6°	101.7°
C19	C14	C13	H11	98.2°	136.2°
C19	C14	C15	H12	179.9°	180.0°
C14	C19	C18	H15	180.0°	180.0°
C14	C19	C20	H17	98.5°	101.8°
C14	C19	C20	H16	139.4°	136.1°
C13	C14	C19	C20	0.1°	0.0°
C14	C13	C3	H10	118.9°	118.9°
C14	C13	C3	H11	118.9°	119.1°
C14	C13	C3	C20	32.0°	26.3°
C14	C13	C3	C2	152.3°	144.6°
C14	C13	C3	C4	85.7°	91.9°
C14	C13	H10	H11	123.1°	122.2°
C13	C14	C15	H12	0.1°	0.0°
C19	C20	C3	C13	32.1°	26.3°
C19	C20	C3	H17	119.0°	118.9°
C19	C20	C3	H16	118.9°	118.9°
C19	C20	C3	C2	153.5°	144.6°
C19	C20	C3	C4	84.8°	91.9°
C20	C19	C18	H15	0.3°	0.1°
C19	C20	H17	H16	123.0°	122.1°
O1	C1	C2	C3	126.6°	5.9°
O1	C1	C2	O2	179.9°	179.9°
O1	C1	O2	H18	0.0°	0.0°
O1	C1	C2	H2	112.9°	125.9°
O1	C1	C2	H1	6.0°	114.1°
C13	C3	C20	C2	121.4°	118.3°
C13	C3	C20	C4	116.8°	118.2°
C13	C3	C2	C4	122.1°	123.5°
C13	C3	C2	C1	158.8°	64.0°
C13	C3	C4	O3	105.4°	4.4°
C13	C3	C4	N1	73.5°	175.6°
C3	C13	H10	H11	123.2°	122.1°
C13	C3	C20	H17	86.9°	92.6°
C13	C3	C20	H16	151.0°	145.2°
C13	C3	C2	H2	80.7°	176.0°
C13	C3	C2	H1	38.2°	56.0°
C20	C3	C2	C4	122.6°	123.5°
C20	C3	C2	C1	43.5°	177.0°
C20	C3	C4	O3	7.4°	117.3°
C20	C3	C4	N1	173.8°	62.7°
C20	C3	C13	H10	150.9°	92.6°
C20	C3	C13	H11	86.9°	145.4°
C3	C20	H17	H16	123.0°	122.1°
C20	C3	C2	H2	164.0°	63.0°
C20	C3	C2	H1	77.1°	57.0°
C3	C2	C1	H2	120.5°	120.0°
C3	C2	C1	H1	120.6°	120.0°
C3	C2	C1	O2	53.4°	174.2°
C2	C3	C4	O3	130.4°	119.2°
C2	C3	C4	N1	50.8°	60.8°
C2	C3	C13	H10	88.8°	25.6°
C2	C3	C13	H11	33.4°	96.4°
C2	C3	C20	H17	34.5°	25.6°
C2	C3	C20	H16	87.6°	96.5°
C3	C2	H2	H1	118.3°	120.1°
C1	C2	C3	C4	79.1°	59.5°
C2	C1	O2	H18	179.9°	179.9°
C1	C2	H2	H1	118.3°	119.9°
C3	C4	O3	N1	178.8°	180.0°
C3	C4	N1	C5	175.6°	174.9°
C4	C3	C13	H10	33.2°	149.2°
C4	C3	C13	H11	155.3°	27.2°
C4	C3	C20	H17	156.3°	149.2°
C4	C3	C20	H16	34.1°	27.1°
C4	C3	C2	H2	41.4°	60.5°
C4	C3	C2	H1	160.3°	179.5°
C3	C4	N1	H3	4.4°	5.1°
O2	C1	C2	H2	67.2°	54.1°
O2	C1	C2	H1	173.9°	65.8°
O3	C4	N1	C5	3.2°	5.1°
O3	C4	N1	H3	176.8°	174.9°
C4	N1	C5	H3	180.0°	179.9°
C4	N1	C5	C6	107.5°	180.0°
C4	N1	C5	H4	132.2°	60.0°
C4	N1	C5	H5	12.8°	60.0°
N1	C5	C6	S1	37.3°	90.0°
N1	C5	C6	H4	120.3°	120.0°
N1	C5	C6	H5	120.3°	120.0°
N1	C5	C6	N2	142.9°	90.1°
N1	C5	H4	H5	119.2°	120.0°
S1	C6	C5	N2	179.7°	179.9°
C6	S1	C12	C11	176.4°	180.0°
C6	S1	C12	C7	3.6°	0.0°
S1	C6	N2	C7	8.1°	0.0°
S1	C6	C5	H4	82.9°	30.0°
S1	C6	C5	H5	157.6°	150.0°
C12	S1	C6	C5	172.7°	180.0°
S1	C12	C11	C7	180.0°	179.9°
S1	C12	C11	C10	179.9°	180.0°
C12	S1	C6	N2	7.0°	0.0°
S1	C12	C7	N2	0.1°	0.1°
S1	C12	C7	C8	180.0°	180.0°
S1	C12	C11	H9	0.1°	0.1°
C5	C6	N2	C7	171.7°	179.9°
C6	C5	H4	H5	119.2°	120.0°
C6	C5	N1	H3	72.5°	0.0°
C12	C11	C10	H9	180.0°	179.9°
C12	C11	C10	C9	0.1°	0.1°
C11	C12	C7	N2	180.0°	180.0°
C11	C12	C7	C8	0.0°	0.1°
C12	C11	C10	H8	179.9°	179.9°
C10	C11	C12	C7	0.1°	0.1°
C11	C10	C9	H8	180.0°	180.0°
C11	C10	C9	C8	0.1°	0.1°
C11	C10	C9	H7	179.9°	180.0°
C6	N2	C7	C12	5.0°	0.0°
C6	N2	C7	C8	174.9°	180.0°
N2	C6	C5	H4	96.8°	150.0°
N2	C6	C5	H5	22.7°	29.9°
C12	C7	N2	C8	180.0°	179.9°
C12	C7	C8	C9	0.0°	0.1°
C12	C7	C8	H6	180.0°	180.0°
C7	C12	C11	H9	179.9°	180.0°
C10	C9	C8	C7	0.1°	0.1°
C10	C9	C8	H7	180.0°	180.0°
C10	C9	C8	H6	180.0°	180.0°
C9	C10	C11	H9	179.8°	180.0°
N2	C7	C8	C9	180.0°	180.0°
N2	C7	C8	H6	0.0°	0.1°
C7	C8	C9	H6	180.0°	179.9°
C7	C8	C9	H7	179.9°	180.0°
C8	C9	C10	H8	179.9°	180.0°
H4	C5	N1	H3	47.7°	120.0°
H5	C5	N1	H3	167.2°	120.0°
H6	C8	C9	H7	0.1°	0.0°
H7	C9	C10	H8	0.1°	0.0°
H8	C10	C11	H9	0.2°	0.0°
H12	C15	C16	H13	0.1°	0.1°
H14	C17	C18	H15	0.1°	0.1°
H14	C17	C16	H13	0.1°	0.1°

Release date:	2021-02-10
Definition date:	2020-09-30
Last modified:	2021-02-05
Release status:	REL
Processing site:	PDBE
Derived from:	7AJR