456

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C21	O20	sing	1.43Å	1.44Å
O20	C18	sing	1.36Å	1.37Å
C18	C17	doub	1.39Å	1.41Å	Aromatic
C18	N19	sing	1.33Å	1.35Å	Aromatic
C17	N16	sing	1.32Å	1.33Å	Aromatic
N19	C14	doub	1.33Å	1.35Å	Aromatic
N16	C15	doub	1.32Å	1.34Å	Aromatic
C10	C8	sing	1.51Å	1.52Å
C10	N11	sing	1.47Å	1.46Å
C14	C15	sing	1.39Å	1.42Å	Aromatic
C14	N11	sing	1.39Å	1.42Å
S9	C8	sing	1.76Å	1.77Å	Aromatic
S9	C5	sing	1.71Å	1.74Å	Aromatic
O3	C2	doub	1.21Å	1.23Å
C8	C7	doub	1.35Å	1.36Å	Aromatic
N11	C12	sing	1.47Å	1.48Å
C2	C1	sing	1.51Å	1.52Å
C2	N4	sing	1.35Å	1.38Å
C12	C13	sing	1.53Å	1.53Å
C5	N4	sing	1.39Å	1.41Å
C5	N6	doub	1.29Å	1.31Å	Aromatic
C7	N6	sing	1.32Å	1.34Å	Aromatic
C7	C13	sing	1.52Å	1.51Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C12	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
C17	H10	sing	1.08Å	1.08Å
N4	H11	sing	0.97Å	1.00Å
C15	H12	sing	1.08Å	1.08Å
C21	H13	sing	1.09Å	1.10Å
C21	H14	sing	1.09Å	1.10Å
C21	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	O20	C18	121.4°	117.0°
O20	C21	H13	109.5°	109.4°
O20	C21	H14	109.5°	109.5°
O20	C21	H15	109.5°	109.4°
O20	C18	C17	118.9°	120.0°
O20	C18	N19	121.5°	120.0°
C17	C18	N19	119.6°	119.9°
C18	C17	N16	120.5°	120.1°
C18	C17	H10	119.8°	119.9°
C18	N19	C14	121.0°	119.9°
C17	N16	C15	119.3°	120.2°
N16	C17	H10	119.8°	120.0°
N19	C14	C15	117.3°	119.9°
N19	C14	N11	120.7°	120.1°
N16	C15	C14	122.3°	120.0°
N16	C15	H12	118.8°	120.0°
C8	C10	N11	109.3°	108.4°
C10	C8	S9	125.0°	126.8°
C10	C8	C7	126.1°	124.6°
C8	C10	H4	109.5°	109.6°
C8	C10	H5	109.5°	109.7°
C10	N11	C14	109.2°	111.0°
C10	N11	C12	107.9°	110.9°
N11	C10	H4	109.5°	109.6°
N11	C10	H5	109.5°	109.6°
C15	C14	N11	122.0°	120.0°
C14	C15	H12	118.9°	120.0°
C14	N11	C12	112.4°	111.0°
C8	S9	C5	90.3°	90.3°
S9	C8	C7	108.9°	108.6°
S9	C5	N4	125.4°	125.0°
S9	C5	N6	109.8°	110.1°
O3	C2	C1	117.4°	120.0°
O3	C2	N4	122.2°	120.0°
C8	C7	N6	113.5°	113.4°
C8	C7	C13	121.0°	121.7°
N11	C12	C13	117.8°	109.6°
N11	C12	H6	107.3°	109.5°
N11	C12	H7	107.3°	109.4°
C1	C2	N4	120.4°	120.0°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.4°
C2	C1	H3	109.4°	109.5°
C2	N4	C5	125.0°	120.0°
C2	N4	H11	117.5°	120.0°
C12	C13	C7	107.8°	108.1°
C13	C12	H6	107.4°	109.4°
C13	C12	H7	107.4°	109.4°
C12	C13	H8	109.9°	109.7°
C12	C13	H9	109.9°	109.7°
N4	C5	N6	124.7°	124.9°
C5	N4	H11	117.5°	120.0°
C5	N6	C7	117.6°	117.6°
N6	C7	C13	125.5°	124.9°
C7	C13	H8	109.9°	109.7°
C7	C13	H9	109.9°	109.8°
H1	C1	H2	109.4°	109.5°
H1	C1	H3	109.4°	109.5°
H2	C1	H3	109.5°	109.5°
H4	C10	H5	109.4°	109.8°
H6	C12	H7	109.5°	109.5°
H8	C13	H9	109.5°	109.8°
H13	C21	H14	109.5°	109.5°
H13	C21	H15	109.5°	109.5°
H14	C21	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C21	O20	C18	C17	153.4°	180.0°
C21	O20	C18	N19	27.5°	0.1°
O20	C21	H13	H14	120.0°	120.0°
O20	C21	H13	H15	120.0°	119.9°
O20	C21	H14	H15	120.0°	120.0°
O20	C18	C17	N19	179.1°	179.9°
O20	C18	C17	N16	179.6°	180.0°
O20	C18	N19	C14	179.8°	180.0°
O20	C18	C17	H10	0.4°	0.3°
C18	O20	C21	H13	180.0°	60.0°
C18	O20	C21	H14	60.0°	180.0°
C18	O20	C21	H15	60.0°	60.0°
C18	C17	N16	H10	180.0°	179.7°
C17	C18	N19	C14	0.7°	0.0°
C18	C17	N16	C15	0.1°	0.3°
N19	C18	C17	N16	0.5°	0.0°
C18	N19	C14	C15	0.4°	0.3°
C18	N19	C14	N11	179.7°	179.7°
N19	C18	C17	H10	179.5°	179.7°
C17	N16	C15	C14	0.5°	0.5°
C17	N16	C15	H12	179.5°	179.5°
N19	C14	C15	N16	0.3°	0.5°
N19	C14	N11	C10	19.3°	123.5°
N19	C14	C15	N11	179.9°	179.5°
N19	C14	N11	C12	139.0°	0.3°
N19	C14	C15	H12	179.7°	179.5°
N16	C15	C14	H12	180.0°	180.0°
N16	C15	C14	N11	179.7°	180.0°
C15	N16	C17	H10	179.9°	180.0°
C8	C10	N11	H4	120.0°	119.7°
C8	C10	N11	H5	120.0°	119.7°
C8	C10	N11	C14	172.1°	174.5°
C10	C8	S9	C7	179.0°	179.9°
C10	C8	S9	C5	179.6°	179.8°
C8	C10	N11	C12	49.7°	50.7°
C10	C8	C7	N6	179.9°	179.9°
C10	C8	C7	C13	1.5°	0.4°
C8	C10	H4	H5	120.0°	120.6°
C10	N11	C14	C15	160.6°	56.0°
C10	N11	C14	C12	119.7°	123.8°
N11	C10	C8	S9	158.4°	164.0°
N11	C10	C8	C7	22.8°	15.8°
C10	N11	C12	C13	65.3°	71.7°
N11	C10	H4	H5	120.1°	120.5°
C10	N11	C12	H6	55.9°	168.2°
C10	N11	C12	H7	173.4°	48.3°
C15	C14	N11	C12	40.9°	179.8°
C14	N11	C12	C13	174.2°	164.4°
C14	N11	C10	H4	52.2°	54.8°
C14	N11	C10	H5	67.9°	65.8°
C14	N11	C12	H6	64.6°	44.4°
C14	N11	C12	H7	53.0°	75.6°
N11	C14	C15	H12	0.4°	0.0°
C8	S9	C5	N4	178.7°	179.9°
C8	S9	C5	N6	1.6°	0.2°
S9	C8	C7	N6	0.9°	0.0°
S9	C8	C7	C13	179.5°	179.7°
S9	C8	C10	H4	81.6°	76.3°
S9	C8	C10	H5	38.4°	44.3°
C5	S9	C8	C7	1.4°	0.1°
S9	C5	N4	C2	3.9°	0.5°
S9	C5	N4	N6	176.6°	179.5°
S9	C5	N6	C7	1.5°	0.3°
S9	C5	N4	H11	176.0°	179.6°
O3	C2	C1	N4	179.7°	180.0°
O3	C2	N4	C5	2.3°	0.1°
O3	C2	C1	H1	0.0°	90.0°
O3	C2	C1	H2	120.0°	30.0°
O3	C2	C1	H3	120.0°	150.0°
O3	C2	N4	H11	177.7°	180.0°
C8	C7	C13	C12	9.4°	16.5°
C8	C7	N6	C5	0.4°	0.2°
C8	C7	N6	C13	178.5°	179.7°
C7	C8	C10	H4	97.2°	103.8°
C7	C8	C10	H5	142.8°	135.5°
C8	C7	C13	H8	129.1°	103.1°
C8	C7	C13	H9	110.4°	136.1°
N11	C12	C13	H6	121.2°	120.1°
N11	C12	C13	H7	121.2°	119.9°
N11	C12	C13	C7	42.1°	50.4°
C12	N11	C10	H4	70.2°	69.0°
C12	N11	C10	H5	169.7°	170.4°
N11	C12	H6	H7	116.2°	119.9°
N11	C12	C13	H8	161.8°	69.3°
N11	C12	C13	H9	77.7°	170.0°
C1	C2	N4	C5	177.3°	180.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.1°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	N4	H11	2.6°	0.0°
C2	N4	C5	H11	180.0°	179.9°
C2	N4	C5	N6	179.5°	180.0°
N4	C2	C1	H1	179.7°	90.1°
N4	C2	C1	H2	59.7°	150.0°
N4	C2	C1	H3	60.4°	30.0°
C12	C13	C7	N6	172.2°	163.2°
C12	C13	C7	H8	119.7°	119.6°
C12	C13	C7	H9	119.8°	119.6°
C13	C12	H6	H7	116.2°	119.9°
C12	C13	H8	H9	120.8°	120.6°
N4	C5	N6	C7	178.6°	179.9°
C5	N6	C7	C13	178.2°	179.9°
N6	C5	N4	H11	0.5°	0.1°
N6	C7	C13	H8	52.4°	77.2°
N6	C7	C13	H9	68.1°	43.6°
C7	C13	C12	H6	79.1°	170.5°
C7	C13	C12	H7	163.3°	69.6°
C7	C13	H8	H9	120.8°	120.7°
H1	C1	H2	H3	120.0°	120.0°
H6	C12	C13	H8	40.6°	50.9°
H6	C12	C13	H9	161.1°	69.8°
H7	C12	C13	H8	77.0°	170.8°
H7	C12	C13	H9	43.5°	50.1°
H13	C21	H14	H15	120.0°	120.1°

Release date:	2016-02-03
Definition date:	2015-02-06
Last modified:	2016-01-29
Release status:	REL
Processing site:	RCSB
Derived from:	4XZ4