GWS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C12	doub	1.32Å	1.34Å	Aromatic
N1	C11	sing	1.32Å	1.35Å	Aromatic
C12	C8	sing	1.39Å	1.41Å	Aromatic
C11	C10	doub	1.38Å	1.41Å	Aromatic
C8	N	sing	1.40Å	1.39Å
C8	C9	doub	1.39Å	1.40Å	Aromatic
N	C	sing	1.35Å	1.39Å
C10	C9	sing	1.39Å	1.39Å	Aromatic
C1	C	sing	1.51Å	1.49Å
C1	C2	sing	1.53Å	1.53Å
C	O	doub	1.21Å	1.24Å
C3	C2	sing	1.53Å	1.54Å
C3	C4	sing	1.53Å	1.53Å
C2	C7	sing	1.53Å	1.50Å
C7	C6	sing	1.53Å	1.51Å
C4	C5	sing	1.53Å	1.50Å
C5	C6	sing	1.53Å	1.50Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.08Å	1.08Å
N	H10	sing	0.97Å	1.00Å
C12	H11	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.08Å	1.08Å
C1	H14	sing	1.09Å	1.10Å
C1	H15	sing	1.09Å	1.10Å
C2	H16	sing	1.09Å	1.10Å
C3	H17	sing	1.09Å	1.10Å
C3	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	N1	C11	117.1°	121.8°
N1	C12	C8	123.3°	120.7°
N1	C12	H11	118.4°	119.7°
N1	C11	C10	123.1°	121.0°
N1	C11	H12	118.5°	119.5°
C12	C8	N	117.1°	120.5°
C12	C8	C9	119.4°	119.0°
C8	C12	H11	118.3°	119.6°
C11	C10	C9	119.4°	119.2°
C11	C10	H9	120.3°	120.4°
C10	C11	H12	118.4°	119.5°
N	C8	C9	123.4°	120.5°
C8	N	C	126.9°	120.0°
C8	N	H10	116.6°	120.0°
C8	C9	C10	117.6°	118.4°
C8	C9	H13	121.2°	120.8°
N	C	C1	111.8°	120.0°
N	C	O	125.4°	120.0°
C	N	H10	116.6°	120.0°
C9	C10	H9	120.3°	120.3°
C10	C9	H13	121.2°	120.8°
C	C1	C2	113.3°	109.4°
C1	C	O	122.8°	120.0°
C	C1	H14	108.5°	109.5°
C	C1	H15	108.5°	109.5°
C1	C2	C3	110.4°	109.5°
C1	C2	C7	107.1°	109.5°
C2	C1	H14	108.5°	109.4°
C2	C1	H15	108.5°	109.5°
C1	C2	H16	107.8°	109.5°
C2	C3	C4	118.7°	109.5°
C3	C2	C7	115.7°	109.4°
C3	C2	H16	107.5°	109.5°
C2	C3	H17	107.1°	109.5°
C2	C3	H18	107.1°	109.4°
C3	C4	C5	118.0°	109.5°
C3	C4	H1	107.3°	109.5°
C3	C4	H2	107.3°	109.4°
C4	C3	H17	107.1°	109.5°
C4	C3	H18	107.1°	109.5°
C2	C7	C6	116.3°	109.5°
C2	C7	H7	107.7°	109.5°
C2	C7	H8	107.7°	109.5°
C7	C2	H16	108.1°	109.4°
C7	C6	C5	117.6°	109.5°
C7	C6	H5	107.4°	109.4°
C7	C6	H6	107.4°	109.5°
C6	C7	H7	107.7°	109.5°
C6	C7	H8	107.7°	109.5°
C4	C5	C6	117.3°	109.5°
C5	C4	H1	107.3°	109.5°
C5	C4	H2	107.3°	109.5°
C4	C5	H3	107.5°	109.5°
C4	C5	H4	107.5°	109.5°
C6	C5	H3	107.5°	109.4°
C6	C5	H4	107.5°	109.5°
C5	C6	H5	107.4°	109.5°
C5	C6	H6	107.4°	109.5°
H1	C4	H2	109.5°	109.5°
H3	C5	H4	109.5°	109.5°
H5	C6	H6	109.4°	109.5°
H7	C7	H8	109.5°	109.5°
H14	C1	H15	109.5°	109.5°
H17	C3	H18	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C12	C8	H11	180.0°	179.9°
C12	N1	C11	C10	0.3°	0.0°
N1	C12	C8	N	176.3°	180.0°
N1	C12	C8	C9	1.5°	0.0°
C12	N1	C11	H12	179.8°	180.0°
C11	N1	C12	C8	1.3°	0.0°
N1	C11	C10	H12	180.0°	180.0°
N1	C11	C10	C9	0.6°	0.0°
N1	C11	C10	H9	179.4°	180.0°
C11	N1	C12	H11	178.7°	179.9°
C12	C8	N	C9	177.7°	180.0°
C12	C8	N	C	165.8°	147.3°
C12	C8	C9	C10	0.6°	0.0°
C12	C8	N	H10	14.2°	32.7°
C12	C8	C9	H13	179.5°	179.9°
C11	C10	C9	C8	0.4°	0.0°
C11	C10	C9	H9	180.0°	180.0°
C11	C10	C9	H13	179.6°	179.9°
C8	N	C	H10	180.0°	180.0°
N	C8	C9	C10	177.1°	180.0°
C8	N	C	C1	179.2°	174.7°
C8	N	C	O	2.3°	5.3°
N	C8	C12	H11	3.7°	0.1°
N	C8	C9	H13	2.9°	0.0°
C9	C8	N	C	16.4°	32.7°
C8	C9	C10	H13	180.0°	180.0°
C8	C9	C10	H9	179.6°	180.0°
C9	C8	N	H10	163.6°	147.3°
C9	C8	C12	H11	178.5°	179.9°
N	C	C1	O	178.6°	180.0°
N	C	C1	C2	112.4°	180.0°
N	C	C1	H14	8.2°	60.0°
N	C	C1	H15	127.1°	60.0°
C9	C10	C11	H12	179.4°	180.0°
C	C1	C2	H14	120.6°	120.0°
C	C1	C2	H15	120.6°	120.0°
C	C1	C2	C3	134.9°	65.0°
C	C1	C2	C7	98.3°	175.0°
C1	C	N	H10	0.8°	5.3°
C	C1	H14	H15	118.3°	120.0°
C	C1	C2	H16	17.8°	55.0°
C2	C1	C	O	69.1°	0.0°
C1	C2	C3	C7	121.8°	120.0°
C1	C2	C3	H16	117.3°	120.1°
C1	C2	C3	C4	149.1°	180.0°
C1	C2	C7	H16	115.9°	120.0°
C1	C2	C7	C6	160.3°	180.0°
C1	C2	C7	H7	39.3°	60.0°
C1	C2	C7	H8	78.7°	60.0°
C2	C1	H14	H15	118.2°	120.0°
C1	C2	C3	H17	89.5°	60.0°
C1	C2	C3	H18	27.8°	60.0°
O	C	N	H10	177.7°	174.7°
O	C	C1	H14	170.4°	120.0°
O	C	C1	H15	51.5°	120.0°
C2	C3	C4	H17	121.3°	120.0°
C2	C3	C4	H18	121.3°	120.0°
C3	C2	C7	H16	120.6°	120.0°
C3	C2	C7	C6	36.8°	60.0°
C2	C3	C4	C5	21.3°	60.0°
C2	C3	C4	H1	99.9°	180.0°
C2	C3	C4	H2	142.5°	60.0°
C3	C2	C7	H7	84.2°	180.0°
C3	C2	C7	H8	157.8°	60.0°
C3	C2	C1	H14	14.4°	55.0°
C3	C2	C1	H15	104.5°	175.0°
C2	C3	H17	H18	115.8°	119.9°
C4	C3	C2	C7	27.4°	60.0°
C3	C4	C5	H1	121.2°	120.0°
C3	C4	C5	H2	121.2°	120.0°
C3	C4	C5	C6	24.4°	60.0°
C3	C4	H1	H2	116.1°	120.0°
C3	C4	C5	H3	145.5°	180.0°
C3	C4	C5	H4	96.7°	60.0°
C4	C3	C2	H16	93.6°	60.0°
C4	C3	H17	H18	115.8°	120.1°
C2	C7	C6	H7	121.0°	120.0°
C2	C7	C6	H8	121.0°	120.0°
C2	C7	C6	C5	41.2°	60.0°
C2	C7	C6	H5	162.3°	60.0°
C2	C7	C6	H6	80.0°	180.0°
C2	C7	H7	H8	116.9°	120.0°
C7	C2	C1	H14	141.1°	65.0°
C7	C2	C1	H15	22.2°	55.0°
C7	C2	C3	H17	148.7°	60.0°
C7	C2	C3	H18	94.0°	180.0°
C7	C6	C5	C4	34.5°	60.0°
C7	C6	C5	H5	121.2°	120.0°
C7	C6	C5	H6	121.2°	120.0°
C7	C6	C5	H3	155.6°	180.0°
C7	C6	C5	H4	86.6°	60.1°
C7	C6	H5	H6	116.3°	120.0°
C6	C7	H7	H8	116.9°	120.0°
C6	C7	C2	H16	83.8°	60.0°
C4	C5	C6	H3	121.1°	120.0°
C4	C5	C6	H4	121.1°	120.1°
C5	C4	H1	H2	116.2°	120.0°
C4	C5	H3	H4	116.4°	120.1°
C4	C5	C6	H5	155.7°	60.0°
C4	C5	C6	H6	86.7°	180.0°
C5	C4	C3	H17	142.6°	60.0°
C5	C4	C3	H18	100.1°	180.0°
C6	C5	C4	H1	96.8°	180.0°
C6	C5	C4	H2	145.6°	60.0°
C6	C5	H3	H4	116.4°	120.0°
C5	C6	H5	H6	116.3°	120.1°
C5	C6	C7	H7	79.8°	180.0°
C5	C6	C7	H8	162.1°	60.0°
H1	C4	C5	H3	24.3°	60.0°
H1	C4	C5	H4	142.1°	60.0°
H1	C4	C3	H17	21.4°	60.0°
H1	C4	C3	H18	138.7°	60.0°
H2	C4	C5	H3	93.2°	60.0°
H2	C4	C5	H4	24.5°	180.0°
H2	C4	C3	H17	96.2°	180.0°
H2	C4	C3	H18	21.2°	60.0°
H3	C5	C6	H5	83.2°	60.0°
H3	C5	C6	H6	34.4°	60.0°
H4	C5	C6	H5	34.6°	180.0°
H4	C5	C6	H6	152.2°	60.0°
H5	C6	C7	H7	41.3°	60.0°
H5	C6	C7	H8	76.7°	180.0°
H6	C6	C7	H7	159.0°	60.0°
H6	C6	C7	H8	41.0°	60.0°
H7	C7	C2	H16	155.2°	60.0°
H8	C7	C2	H16	37.1°	180.0°
H9	C10	C11	H12	0.6°	0.0°
H9	C10	C9	H13	0.5°	0.1°
H14	C1	C2	H16	102.8°	175.0°
H15	C1	C2	H16	138.3°	64.9°
H16	C2	C3	H17	27.8°	180.0°
H16	C2	C3	H18	145.1°	60.1°

Release date:	2018-07-18
Definition date:	2018-06-01
Last modified:	2018-07-13
Release status:	REL
Processing site:	RCSB
Derived from:	5QIF