RWG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C2	doub	1.21Å	1.21Å
C1	C2	sing	1.51Å	1.49Å
C1	C	sing	1.51Å	1.50Å
C2	C3	sing	1.51Å	1.50Å
C	O	doub	1.21Å	1.20Å
C	N	sing	1.34Å	1.35Å
C3	N	sing	1.46Å	1.45Å
C3	C4	sing	1.53Å	1.54Å
C3	C5	sing	1.53Å	1.54Å
C5	C6	sing	1.51Å	1.41Å
C6	C7	doub	1.35Å	1.40Å	Aromatic
C6	N1	sing	1.34Å	1.37Å	Aromatic
C7	N3	sing	1.36Å	1.39Å	Aromatic
N1	N2	doub	1.29Å	1.24Å	Aromatic
N3	N2	sing	1.29Å	1.36Å	Aromatic
N3	C8	sing	1.40Å	1.40Å
C8	C9	doub	1.39Å	1.39Å	Aromatic
C8	C13	sing	1.39Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.37Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.40Å	Aromatic
C12	C11	sing	1.39Å	1.41Å	Aromatic
C11	F	sing	1.35Å	1.30Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
N	H9	sing	0.97Å	1.00Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C2	C1	128.7°	127.6°
O1	C2	C3	125.7°	127.7°
C2	C1	C	103.7°	106.1°
C1	C2	C3	105.5°	104.7°
C2	C1	H10	110.9°	110.1°
C2	C1	H11	110.9°	110.1°
C1	C	O	127.5°	124.9°
C1	C	N	108.8°	110.2°
C	C1	H10	110.9°	109.9°
C	C1	H11	110.9°	110.3°
C2	C3	N	103.9°	107.5°
C2	C3	C4	111.9°	109.8°
C2	C3	C5	99.9°	109.8°
O	C	N	123.6°	124.9°
C	N	C3	112.0°	111.5°
C	N	H9	124.0°	124.2°
N	C3	C4	108.3°	109.5°
N	C3	C5	113.5°	110.2°
C3	N	H9	124.0°	124.3°
C4	C3	C5	118.2°	109.9°
C3	C4	H1	109.5°	109.5°
C3	C4	H2	109.5°	109.5°
C3	C4	H3	109.5°	109.5°
C3	C5	C6	109.9°	109.5°
C3	C5	H4	109.4°	109.4°
C3	C5	H5	109.4°	109.5°
C5	C6	C7	130.7°	126.8°
C5	C6	N1	118.3°	126.7°
C6	C5	H4	109.4°	109.5°
C6	C5	H5	109.4°	109.5°
C7	C6	N1	110.3°	106.5°
C6	C7	N3	100.8°	106.1°
C6	C7	H6	129.6°	126.9°
C6	N1	N2	108.4°	109.0°
C7	N3	N2	110.1°	108.1°
C7	N3	C8	133.7°	126.0°
N3	C7	H6	129.6°	127.0°
N1	N2	N3	110.2°	110.2°
N2	N3	C8	115.6°	125.9°
N3	C8	C9	112.1°	120.1°
N3	C8	C13	123.5°	120.0°
C9	C8	C13	123.4°	119.9°
C8	C9	C10	119.4°	119.9°
C8	C9	H13	120.3°	120.0°
C8	C13	C12	117.8°	120.0°
C8	C13	H8	121.1°	120.0°
C9	C10	C11	118.2°	120.1°
C9	C10	H7	120.9°	119.9°
C10	C9	H13	120.3°	120.0°
C13	C12	C11	118.6°	120.0°
C12	C13	H8	121.1°	120.0°
C13	C12	H12	120.7°	120.0°
C10	C11	C12	122.4°	120.1°
C10	C11	F	117.2°	120.0°
C11	C10	H7	120.9°	120.0°
C12	C11	F	120.3°	119.9°
C11	C12	H12	120.7°	120.0°
H1	C4	H2	109.5°	109.4°
H1	C4	H3	109.5°	109.5°
H2	C4	H3	109.5°	109.4°
H4	C5	H5	109.5°	109.4°
H10	C1	H11	109.4°	110.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C2	C1	C3	177.1°	179.8°
O1	C2	C1	C	159.3°	179.9°
O1	C2	C3	N	158.9°	179.8°
O1	C2	C3	C4	42.3°	60.7°
O1	C2	C3	C5	83.8°	60.3°
O1	C2	C1	H10	81.6°	61.1°
O1	C2	C1	H11	40.2°	60.7°
C2	C1	C	H10	119.1°	119.0°
C2	C1	C	H11	119.1°	119.2°
C2	C1	C	O	165.2°	180.0°
C2	C1	C	N	14.7°	0.0°
C1	C2	C3	N	23.9°	0.4°
C1	C2	C3	C4	140.5°	119.5°
C1	C2	C3	C5	93.5°	119.5°
C2	C1	H10	H11	122.6°	121.7°
C	C1	C2	C3	23.6°	0.3°
C1	C	O	N	179.9°	180.0°
C1	C	N	C3	0.5°	0.2°
C1	C	N	H9	179.6°	180.0°
C	C1	H10	H11	122.7°	121.8°
C2	C3	N	C	15.4°	0.4°
C2	C3	N	C4	119.1°	119.3°
C2	C3	N	C5	107.5°	119.7°
C2	C3	C4	C5	115.2°	121.0°
C2	C3	C5	C6	167.1°	180.0°
C2	C3	C4	H1	180.0°	60.7°
C2	C3	C4	H2	60.0°	179.3°
C2	C3	C4	H3	60.0°	59.3°
C2	C3	C5	H4	72.8°	60.0°
C2	C3	C5	H5	47.1°	59.9°
C2	C3	N	H9	164.6°	179.8°
C3	C2	C1	H10	95.5°	119.1°
C3	C2	C1	H11	142.6°	119.1°
O	C	N	C3	179.6°	179.7°
O	C	N	H9	0.4°	0.1°
O	C	C1	H10	75.7°	61.0°
O	C	C1	H11	46.1°	60.7°
C	N	C3	H9	180.0°	179.8°
C	N	C3	C4	134.5°	119.7°
C	N	C3	C5	92.1°	119.3°
N	C	C1	H10	104.4°	119.1°
N	C	C1	H11	133.8°	119.2°
N	C3	C4	C5	130.8°	121.2°
N	C3	C5	C6	57.2°	61.8°
N	C3	C4	H1	66.1°	178.5°
N	C3	C4	H2	53.9°	61.5°
N	C3	C4	H3	173.9°	58.5°
N	C3	C5	H4	177.2°	58.3°
N	C3	C5	H5	62.9°	178.2°
C4	C3	C5	C6	71.2°	59.0°
C3	C4	H1	H2	120.0°	120.0°
C3	C4	H1	H3	120.0°	120.1°
C3	C4	H2	H3	120.0°	120.0°
C4	C3	C5	H4	48.8°	179.1°
C4	C3	C5	H5	168.7°	61.0°
C4	C3	N	H9	45.5°	60.5°
C3	C5	C6	H4	120.1°	120.0°
C3	C5	C6	H5	120.1°	120.0°
C3	C5	C6	C7	70.5°	125.0°
C3	C5	C6	N1	99.2°	55.0°
C5	C3	C4	H1	64.7°	60.2°
C5	C3	C4	H2	175.2°	59.7°
C5	C3	C4	H3	55.3°	179.7°
C3	C5	H4	H5	119.8°	120.0°
C5	C3	N	H9	87.9°	60.5°
C5	C6	C7	N1	170.4°	179.9°
C5	C6	C7	N3	167.4°	180.0°
C5	C6	N1	N2	169.7°	180.0°
C6	C5	H4	H5	119.8°	120.0°
C5	C6	C7	H6	12.7°	0.1°
C6	C7	N3	H6	180.0°	179.9°
C7	C6	N1	N2	2.0°	0.0°
C6	C7	N3	N2	3.0°	0.0°
C6	C7	N3	C8	167.0°	179.9°
C7	C6	C5	H4	169.4°	115.0°
C7	C6	C5	H5	49.5°	4.9°
N1	C6	C7	N3	3.0°	0.0°
C6	N1	N2	N3	0.0°	0.0°
N1	C6	C5	H4	20.8°	65.0°
N1	C6	C5	H5	140.7°	175.0°
N1	C6	C7	H6	176.9°	180.0°
C7	N3	N2	N1	2.1°	0.0°
C7	N3	N2	C8	172.0°	179.9°
C7	N3	C8	C9	110.0°	180.0°
C7	N3	C8	C13	81.1°	0.2°
N1	N2	N3	C8	170.0°	179.9°
N2	N3	C8	C9	59.7°	0.0°
N2	N3	C8	C13	109.2°	179.7°
N2	N3	C7	H6	176.9°	179.9°
N3	C8	C9	C13	168.9°	179.7°
N3	C8	C9	C10	165.2°	180.0°
N3	C8	C13	C12	163.7°	180.0°
C8	N3	C7	H6	13.0°	0.0°
N3	C8	C13	H8	16.3°	0.0°
N3	C8	C9	H13	14.8°	0.1°
C8	C9	C10	H13	180.0°	180.0°
C9	C8	C13	C12	4.0°	0.3°
C8	C9	C10	C11	1.2°	0.0°
C8	C9	C10	H7	178.9°	179.7°
C9	C8	C13	H8	176.0°	179.8°
C13	C8	C9	C10	3.8°	0.3°
C8	C13	C12	H8	180.0°	180.0°
C8	C13	C12	C11	1.7°	0.0°
C8	C13	C12	H12	178.3°	180.0°
C13	C8	C9	H13	176.3°	179.7°
C9	C10	C11	H7	180.0°	179.7°
C9	C10	C11	C12	1.0°	0.3°
C9	C10	C11	F	179.1°	179.7°
C13	C12	C11	C10	0.7°	0.3°
C13	C12	C11	H12	180.0°	179.9°
C13	C12	C11	F	179.3°	179.7°
C10	C11	C12	F	180.0°	180.0°
C10	C11	C12	H12	179.3°	179.8°
C11	C10	C9	H13	178.9°	180.0°
C12	C11	C10	H7	179.0°	180.0°
C11	C12	C13	H8	178.3°	179.9°
F	C11	C10	H7	1.0°	0.0°
F	C11	C12	H12	0.7°	0.2°
H1	C4	H2	H3	120.0°	120.0°
H7	C10	C9	H13	1.1°	0.3°
H8	C13	C12	H12	1.7°	0.0°

Release date:	2020-07-08
Definition date:	2020-02-27
Last modified:	2020-07-03
Release status:	REL
Processing site:	RCSB
Derived from:	5R4T