54W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C2	sing	1.46Å	1.46Å
N	C1	sing	1.35Å	1.33Å
C	C1	sing	1.51Å	1.50Å
C2	C3	sing	1.53Å	1.52Å
C1	O	doub	1.21Å	1.23Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.51Å	1.51Å
C4	C9	doub	1.38Å	1.38Å	Aromatic
C7	C8	doub	1.38Å	1.37Å	Aromatic
C9	C8	sing	1.38Å	1.39Å	Aromatic
C5	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C	H5	sing	1.09Å	1.10Å
C	H6	sing	1.09Å	1.10Å
C	H7	sing	1.09Å	1.10Å
N	H8	sing	0.97Å	1.00Å
C2	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N	C1	123.5°	120.1°
N	C2	C3	112.5°	109.5°
C2	N	H8	118.3°	120.0°
N	C2	H9	108.7°	109.5°
N	C2	H10	108.7°	109.5°
N	C1	C	116.4°	120.1°
N	C1	O	121.7°	119.9°
C1	N	H8	118.3°	119.9°
C	C1	O	121.9°	120.0°
C1	C	H5	109.5°	109.5°
C1	C	H6	109.5°	109.5°
C1	C	H7	109.4°	109.5°
C2	C3	C4	112.0°	109.5°
C3	C2	H9	108.7°	109.5°
C3	C2	H10	108.7°	109.4°
C2	C3	H11	108.8°	109.4°
C2	C3	H12	108.8°	109.5°
C6	C5	C4	120.9°	120.0°
C5	C6	C7	120.0°	120.0°
C6	C5	H1	119.5°	120.0°
C5	C6	H2	120.0°	120.0°
C5	C4	C3	120.8°	120.1°
C5	C4	C9	118.2°	120.0°
C4	C5	H1	119.5°	119.9°
C6	C7	C8	119.9°	120.0°
C7	C6	H2	120.0°	120.0°
C6	C7	H3	120.1°	120.0°
C3	C4	C9	121.0°	120.0°
C4	C3	H11	108.8°	109.5°
C4	C3	H12	108.8°	109.5°
C4	C9	C8	121.0°	120.0°
C4	C9	H13	119.5°	120.0°
C7	C8	C9	120.0°	119.9°
C8	C7	H3	120.1°	119.9°
C7	C8	H4	120.0°	120.0°
C9	C8	H4	120.0°	120.0°
C8	C9	H13	119.5°	120.0°
H5	C	H6	109.5°	109.5°
H5	C	H7	109.5°	109.5°
H6	C	H7	109.5°	109.5°
H9	C2	H10	109.4°	109.5°
H11	C3	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N	C1	H8	180.0°	180.0°
C2	N	C1	C	174.6°	180.0°
N	C2	C3	H9	120.5°	120.0°
N	C2	C3	H10	120.4°	120.0°
C2	N	C1	O	4.4°	0.0°
N	C2	C3	C4	152.9°	180.0°
N	C2	H9	H10	118.6°	120.0°
N	C2	C3	H11	32.5°	60.0°
N	C2	C3	H12	86.7°	60.0°
N	C1	C	O	179.0°	180.0°
C1	N	C2	C3	66.6°	180.0°
N	C1	C	H5	179.0°	90.0°
N	C1	C	H6	61.0°	30.0°
N	C1	C	H7	59.0°	150.0°
C1	N	C2	H9	53.9°	60.0°
C1	N	C2	H10	172.9°	60.0°
C1	C	H5	H6	120.0°	120.0°
C1	C	H5	H7	120.0°	120.0°
C1	C	H6	H7	120.0°	120.0°
C	C1	N	H8	5.4°	0.0°
C2	C3	C4	C5	28.2°	90.2°
C2	C3	C4	H11	120.4°	120.0°
C2	C3	C4	H12	120.4°	120.0°
C2	C3	C4	C9	152.5°	90.0°
C3	C2	N	H8	113.4°	0.0°
C3	C2	H9	H10	118.7°	119.9°
C2	C3	H11	H12	118.8°	120.0°
O	C1	C	H5	0.0°	90.0°
O	C1	C	H6	120.0°	150.0°
O	C1	C	H7	120.0°	30.0°
O	C1	N	H8	175.6°	179.9°
C6	C5	C4	H1	180.0°	179.9°
C5	C6	C7	H2	180.0°	179.9°
C6	C5	C4	C3	179.5°	179.7°
C6	C5	C4	C9	0.3°	0.0°
C5	C6	C7	C8	1.0°	0.1°
C5	C6	C7	H3	179.1°	180.0°
C4	C5	C6	C7	0.7°	0.1°
C5	C4	C3	C9	179.2°	179.7°
C5	C4	C9	C8	0.1°	0.1°
C4	C5	C6	H2	179.3°	180.0°
C5	C4	C3	H11	92.1°	29.7°
C5	C4	C3	H12	148.6°	149.7°
C5	C4	C9	H13	179.9°	180.0°
C6	C7	C8	H3	180.0°	179.9°
C6	C7	C8	C9	0.8°	0.0°
C7	C6	C5	H1	179.3°	180.0°
C6	C7	C8	H4	179.2°	179.9°
C3	C4	C9	C8	179.4°	179.8°
C3	C4	C5	H1	0.5°	0.2°
C4	C3	C2	H9	86.6°	60.0°
C4	C3	C2	H10	32.5°	60.0°
C4	C3	H11	H12	118.8°	120.0°
C3	C4	C9	H13	0.6°	0.3°
C4	C9	C8	C7	0.4°	0.1°
C4	C9	C8	H13	180.0°	179.9°
C9	C4	C5	H1	179.7°	179.9°
C4	C9	C8	H4	179.6°	180.0°
C9	C4	C3	H11	87.1°	150.0°
C9	C4	C3	H12	32.1°	30.0°
C7	C8	C9	H4	180.0°	179.9°
C8	C7	C6	H2	179.0°	180.0°
C7	C8	C9	H13	179.6°	180.0°
C9	C8	C7	H3	179.2°	179.9°
H1	C5	C6	H2	0.7°	0.1°
H2	C6	C7	H3	0.9°	0.1°
H3	C7	C8	H4	0.8°	0.0°
H4	C8	C9	H13	0.4°	0.1°
H5	C	H6	H7	120.0°	120.0°
H8	N	C2	H9	126.1°	120.1°
H8	N	C2	H10	7.1°	119.9°
H9	C2	C3	H11	153.0°	60.0°
H9	C2	C3	H12	33.8°	180.0°
H10	C2	C3	H11	87.9°	180.0°
H10	C2	C3	H12	152.9°	60.0°

Release date:	2015-09-09
Definition date:	2015-07-24
Last modified:	2015-09-04
Release status:	REL
Processing site:	RCSB
Derived from:	5CUC