A1H2E

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	CA	sing	1.47Å	1.46Å
OCS	CCT	sing	1.36Å	1.36Å
OCS	PAD	sing	1.61Å	1.59Å
CCU	CCT	doub	1.39Å	1.40Å	Aromatic
CCU	CCV	sing	1.38Å	1.39Å	Aromatic
CCT	CCY	sing	1.39Å	1.40Å	Aromatic
CCV	CCW	doub	1.38Å	1.39Å	Aromatic
CA	PAD	sing	1.82Å	1.83Å
CA	CB	sing	1.53Å	1.53Å
PAD	O1	doub	1.48Å	1.50Å
CB	CG	sing	1.53Å	1.52Å
CCY	CCX	doub	1.38Å	1.39Å	Aromatic
CG	CD	sing	1.53Å	1.53Å
CD	NE	sing	1.46Å	1.46Å
CCW	CCX	sing	1.38Å	1.39Å	Aromatic
NE	CZ	sing	1.37Å	1.34Å
NH2	CZ	doub	1.33Å	1.34Å
CZ	NH1	sing	1.33Å	1.33Å
CA	HA	sing	1.09Å	1.10Å
CB	HB2	sing	1.09Å	1.10Å
CB	HB3	sing	1.09Å	1.10Å
CG	HG2	sing	1.09Å	1.10Å
CG	HG3	sing	1.09Å	1.10Å
CD	HD2	sing	1.09Å	1.10Å
CD	HD3	sing	1.09Å	1.10Å
CCU	H8	sing	1.08Å	1.08Å
CCV	H9	sing	1.08Å	1.08Å
CCW	H10	sing	1.08Å	1.08Å
CCX	H11	sing	1.08Å	1.08Å
CCY	H12	sing	1.08Å	1.08Å
N	H	sing	1.01Å	1.00Å
N	H2	sing	1.01Å	1.00Å
NE	HE	sing	0.97Å	1.00Å
NH1	HH11	sing	0.97Å	1.00Å
NH1	HH12	sing	0.97Å	1.00Å
NH2	HH21	sing	0.97Å	1.00Å
PAD	O2	sing	1.61Å	49.18Å
O2	C2	sing	1.36Å	0.00Å
C2	C3	sing	1.39Å	0.00Å	Aromatic
C3	C4	doub	1.38Å	0.00Å	Aromatic
C4	C5	sing	1.38Å	0.00Å	Aromatic
C5	C6	doub	1.38Å	0.00Å	Aromatic
C6	C7	sing	1.38Å	0.00Å	Aromatic
C7	C2	doub	1.39Å	0.00Å	Aromatic
C3	H15	sing	1.08Å	0.00Å
C4	H20	sing	1.08Å	0.00Å
C5	H21	sing	1.08Å	0.00Å
C6	H22	sing	1.08Å	0.00Å
C7	H23	sing	1.08Å	0.00Å
NH2	HH22	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	CA	PAD	110.4°	109.5°
N	CA	CB	108.0°	109.5°
N	CA	HA	111.0°	109.4°
CA	N	H	109.5°	111.0°
CA	N	H2	109.5°	111.0°
CCT	OCS	PAD	123.1°	114.0°
OCS	CCT	CCU	118.7°	120.1°
OCS	CCT	CCY	120.8°	120.0°
OCS	PAD	CA	110.8°	109.4°
OCS	PAD	O1	119.4°	109.4°
OCS	PAD	O2	149.4°	109.5°
CCT	CCU	CCV	119.6°	120.0°
CCU	CCT	CCY	120.5°	119.9°
CCT	CCU	H8	120.2°	120.0°
CCU	CCV	CCW	119.7°	120.0°
CCV	CCU	H8	120.2°	120.0°
CCU	CCV	H9	120.1°	120.0°
CCT	CCY	CCX	119.4°	120.0°
CCT	CCY	H12	120.3°	120.1°
CCV	CCW	CCX	120.6°	120.1°
CCW	CCV	H9	120.2°	120.0°
CCV	CCW	H10	119.7°	120.0°
PAD	CA	CB	110.7°	109.5°
CA	PAD	O1	117.2°	109.5°
PAD	CA	HA	106.7°	109.5°
CA	PAD	O2	89.4°	109.5°
CA	CB	CG	104.8°	109.5°
CB	CA	HA	110.0°	109.5°
CA	CB	HB2	110.6°	109.5°
CA	CB	HB3	110.6°	109.5°
O1	PAD	O2	31.2°	109.5°
CB	CG	CD	110.2°	109.5°
CG	CB	HB2	110.6°	109.4°
CG	CB	HB3	110.6°	109.4°
CB	CG	HG2	109.3°	109.5°
CB	CG	HG3	109.3°	109.5°
CCY	CCX	CCW	120.3°	120.1°
CCY	CCX	H11	119.9°	120.0°
CCX	CCY	H12	120.3°	120.0°
CG	CD	NE	105.5°	109.5°
CD	CG	HG2	109.3°	109.5°
CD	CG	HG3	109.3°	109.5°
CG	CD	HD2	110.4°	109.4°
CG	CD	HD3	110.5°	109.5°
CD	NE	CZ	123.8°	120.0°
NE	CD	HD2	110.4°	109.5°
NE	CD	HD3	110.5°	109.5°
CD	NE	HE	118.1°	120.0°
CCX	CCW	H10	119.7°	120.0°
CCW	CCX	H11	119.8°	119.9°
NE	CZ	NH2	120.5°	120.0°
NE	CZ	NH1	118.6°	120.0°
CZ	NE	HE	118.1°	120.0°
NH2	CZ	NH1	120.9°	120.0°
CZ	NH2	HH21	120.0°	120.0°
CZ	NH2	HH22	120.0°	120.0°
CZ	NH1	HH11	120.0°	120.0°
CZ	NH1	HH12	120.0°	120.0°
HB2	CB	HB3	109.5°	109.5°
HG2	CG	HG3	109.5°	109.4°
HD2	CD	HD3	109.5°	109.4°
H	N	H2	109.4°	111.0°
HH11	NH1	HH12	120.0°	120.0°
HH21	NH2	HH22	120.0°	120.0°
PAD	O2	C2	90.0°	114.0°
O2	C2	C3	90.0°	120.0°
O2	C2	C7	90.0°	120.1°
C2	C3	C4	90.0°	119.9°
C3	C2	C7	90.0°	119.9°
C2	C3	H15	90.0°	120.0°
C3	C4	C5	90.0°	120.1°
C4	C3	H15	90.0°	120.1°
C3	C4	H20	90.0°	119.9°
C4	C5	C6	90.0°	120.1°
C5	C4	H20	90.0°	120.0°
C4	C5	H21	90.0°	119.9°
C5	C6	C7	90.0°	120.1°
C6	C5	H21	90.0°	120.0°
C5	C6	H22	90.0°	120.0°
C6	C7	C2	90.0°	119.9°
C7	C6	H22	90.0°	119.9°
C6	C7	H23	90.0°	120.0°
C2	C7	H23	90.0°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	CA	PAD	OCS	33.9°	168.1°
N	CA	PAD	CB	119.5°	120.0°
N	CA	PAD	HA	120.8°	119.9°
N	CA	CB	HA	121.3°	120.0°
N	CA	PAD	O1	175.9°	72.0°
N	CA	CB	CG	81.2°	178.1°
N	CA	CB	HB2	38.0°	58.1°
N	CA	CB	HB3	159.5°	62.0°
CA	N	H	H2	120.0°	124.0°
N	CA	PAD	O2	169.5°	48.1°
OCS	CCT	CCU	CCY	179.8°	179.7°
OCS	CCT	CCU	CCV	179.6°	179.7°
CCT	OCS	PAD	CA	113.3°	77.5°
CCT	OCS	PAD	O1	27.7°	162.6°
OCS	CCT	CCY	CCX	179.4°	179.8°
OCS	CCT	CCU	H8	0.4°	0.3°
OCS	CCT	CCY	H12	0.6°	0.3°
CCT	OCS	PAD	O2	15.1°	42.6°
PAD	OCS	CCT	CCU	116.6°	107.9°
PAD	OCS	CCT	CCY	63.2°	71.8°
OCS	PAD	CA	O1	142.0°	119.9°
OCS	PAD	CA	O2	156.5°	120.0°
OCS	PAD	CA	CB	153.5°	71.9°
OCS	PAD	O1	O2	167.7°	120.0°
OCS	PAD	CA	HA	86.8°	48.1°
OCS	PAD	O2	C2	90.0°	85.1°
CCT	CCU	CCV	H8	180.0°	180.0°
CCT	CCU	CCV	CCW	0.1°	0.0°
CCU	CCT	CCY	CCX	0.3°	0.1°
CCT	CCU	CCV	H9	179.9°	180.0°
CCU	CCT	CCY	H12	179.7°	180.0°
CCV	CCU	CCT	CCY	0.2°	0.0°
CCU	CCV	CCW	H9	180.0°	180.0°
CCU	CCV	CCW	CCX	0.1°	0.0°
CCU	CCV	CCW	H10	179.9°	180.0°
CCT	CCY	CCX	H12	180.0°	179.9°
CCT	CCY	CCX	CCW	0.4°	0.1°
CCY	CCT	CCU	H8	179.8°	180.0°
CCT	CCY	CCX	H11	179.6°	179.9°
CCV	CCW	CCX	CCY	0.2°	0.1°
CCV	CCW	CCX	H10	180.0°	179.9°
CCW	CCV	CCU	H8	180.0°	180.0°
CCV	CCW	CCX	H11	179.7°	180.0°
PAD	CA	CB	HA	117.7°	120.0°
CA	PAD	O1	O2	29.1°	120.0°
PAD	CA	CB	CG	157.8°	61.9°
PAD	CA	CB	HB2	83.0°	178.1°
PAD	CA	CB	HB3	38.5°	58.0°
PAD	CA	N	H	180.0°	60.0°
PAD	CA	N	H2	60.0°	176.0°
CA	PAD	O2	C2	90.0°	154.9°
CB	CA	PAD	O1	64.6°	48.1°
CA	CB	CG	HB2	119.3°	120.0°
CA	CB	CG	HB3	119.2°	120.0°
CA	CB	CG	CD	170.2°	173.6°
CA	CB	HB2	HB3	122.2°	120.0°
CA	CB	CG	HG2	69.7°	66.4°
CA	CB	CG	HG3	50.1°	53.5°
CB	CA	N	H	58.9°	60.0°
CB	CA	N	H2	178.8°	63.9°
CB	CA	PAD	O2	50.0°	168.1°
O1	PAD	CA	HA	55.1°	168.1°
O1	PAD	O2	C2	90.0°	34.9°
CB	CG	CD	HG2	120.1°	120.0°
CB	CG	CD	HG3	120.1°	120.1°
CB	CG	CD	NE	177.6°	180.0°
CG	CB	CA	HA	40.1°	58.1°
CG	CB	HB2	HB3	122.2°	120.0°
CB	CG	HG2	HG3	119.7°	120.0°
CB	CG	CD	HD2	63.0°	60.0°
CB	CG	CD	HD3	58.2°	59.9°
CCY	CCX	CCW	H11	180.0°	179.9°
CCY	CCX	CCW	H10	179.8°	180.0°
CG	CD	NE	HD2	119.3°	120.0°
CG	CD	NE	HD3	119.4°	120.0°
CG	CD	NE	CZ	173.1°	180.0°
CD	CG	CB	HB2	51.0°	53.5°
CD	CG	CB	HB3	70.6°	66.5°
CD	CG	HG2	HG3	119.6°	120.0°
CG	CD	HD2	HD3	121.9°	119.9°
CG	CD	NE	HE	6.9°	0.0°
CD	NE	CZ	HE	180.0°	180.0°
CD	NE	CZ	NH2	2.9°	180.0°
CD	NE	CZ	NH1	179.6°	0.0°
NE	CD	CG	HG2	57.5°	60.0°
NE	CD	CG	HG3	62.3°	59.9°
NE	CD	HD2	HD3	121.8°	120.0°
CCX	CCW	CCV	H9	179.9°	180.0°
CCW	CCX	CCY	H12	179.7°	180.0°
NE	CZ	NH2	NH1	177.4°	180.0°
CZ	NE	CD	HD2	67.6°	60.0°
CZ	NE	CD	HD3	53.7°	60.0°
NE	CZ	NH1	HH11	177.4°	0.0°
NE	CZ	NH1	HH12	2.6°	180.0°
NE	CZ	NH2	HH21	177.4°	0.1°
NE	CZ	NH2	HH22	2.6°	180.0°
NH2	CZ	NE	HE	177.1°	0.0°
NH2	CZ	NH1	HH11	0.0°	179.9°
NH2	CZ	NH1	HH12	180.0°	0.1°
CZ	NH2	HH21	HH22	180.0°	179.9°
NH1	CZ	NE	HE	0.3°	180.0°
CZ	NH1	HH11	HH12	180.0°	180.0°
NH1	CZ	NH2	HH21	0.0°	180.0°
NH1	CZ	NH2	HH22	180.0°	0.1°
HA	CA	CB	HB2	159.4°	61.9°
HA	CA	CB	HB3	79.1°	178.1°
HA	CA	N	H	61.9°	180.0°
HA	CA	N	H2	58.1°	56.1°
HA	CA	PAD	O2	69.7°	71.9°
HB2	CB	CG	HG2	171.1°	173.5°
HB2	CB	CG	HG3	69.2°	66.6°
HB3	CB	CG	HG2	49.6°	53.5°
HB3	CB	CG	HG3	169.3°	173.5°
HG2	CG	CD	HD2	176.9°	180.0°
HG2	CG	CD	HD3	61.9°	60.1°
HG3	CG	CD	HD2	57.1°	60.1°
HG3	CG	CD	HD3	178.4°	180.0°
HD2	CD	NE	HE	112.4°	120.0°
HD3	CD	NE	HE	126.3°	120.0°
H8	CCU	CCV	H9	0.0°	0.0°
H9	CCV	CCW	H10	0.1°	0.0°
H10	CCW	CCX	H11	0.2°	0.1°
H11	CCX	CCY	H12	0.4°	0.0°
PAD	O2	C2	C3	90.0°	89.2°
PAD	O2	C2	C7	90.0°	91.0°
O2	C2	C3	C7	90.0°	179.8°
O2	C2	C3	C4	90.0°	180.0°
O2	C2	C7	C6	90.0°	179.7°
O2	C2	C3	H15	90.0°	0.1°
O2	C2	C7	H23	90.0°	0.2°
C2	C3	C4	H15	90.0°	179.9°
C2	C3	C4	C5	90.0°	0.1°
C3	C2	C7	C6	90.0°	0.5°
C2	C3	C4	H20	90.0°	180.0°
C3	C2	C7	H23	90.0°	180.0°
C3	C4	C5	H20	90.0°	180.0°
C3	C4	C5	C6	90.0°	0.0°
C4	C3	C2	C7	90.0°	0.2°
C3	C4	C5	H21	90.0°	180.0°
C4	C5	C6	H21	90.0°	180.0°
C4	C5	C6	C7	90.0°	0.3°
C5	C4	C3	H15	90.0°	180.0°
C4	C5	C6	H22	90.0°	180.0°
C5	C6	C7	H22	90.0°	179.7°
C5	C6	C7	C2	90.0°	0.6°
C6	C5	C4	H20	90.0°	180.0°
C5	C6	C7	H23	90.0°	180.0°
C6	C7	C2	H23	90.0°	179.5°
C7	C6	C5	H21	90.0°	179.7°
C7	C2	C3	H15	90.0°	179.7°
C2	C7	C6	H22	90.0°	179.7°
H15	C3	C4	H20	90.0°	0.0°
H20	C4	C5	H21	90.0°	0.0°
H21	C5	C6	H22	90.0°	0.0°
H22	C6	C7	H23	90.0°	0.2°

Release date:	2024-01-31
Definition date:	2024-01-17
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBE
Derived from:	7QFT