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Summary Geometry Related PDB entries

OA1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR1	C7	sing	1.89Å	1.91Å
C7	C3	sing	1.38Å	1.47Å	Aromatic
C7	C11	doub	1.38Å	1.27Å	Aromatic
C3	C1	doub	1.40Å	1.33Å	Aromatic
C11	C8	sing	1.38Å	1.22Å	Aromatic
C8	C4	doub	1.38Å	1.27Å	Aromatic
C4	C1	sing	1.40Å	1.48Å	Aromatic
C1	C2	sing	1.48Å	1.46Å
C2	O6	doub	1.22Å	1.22Å
C2	C5	sing	1.42Å	1.46Å
C5	O10	sing	1.36Å	1.44Å	Aromatic
C5	C9	doub	1.38Å	1.27Å	Aromatic
O10	C14	sing	1.34Å	1.44Å	Aromatic
C14	N15	sing	1.37Å	1.33Å
C14	N13	doub	1.32Å	1.26Å	Aromatic
N13	C9	sing	1.33Å	1.23Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
N15	H151	sing	0.97Å	1.00Å
N15	H152	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR1	C7	C3	118.3°	119.9°
BR1	C7	C11	121.1°	119.9°
C3	C7	C11	120.6°	120.2°
C7	C3	C1	115.7°	119.8°
C7	C3	H3	122.1°	120.1°
C7	C11	C8	123.7°	120.2°
C7	C11	H11	118.2°	119.9°
C3	C1	C4	116.3°	119.8°
C3	C1	C2	122.1°	120.1°
C1	C3	H3	122.2°	120.1°
C11	C8	C4	123.8°	120.2°
C8	C11	H11	118.2°	119.9°
C11	C8	H8	118.1°	119.9°
C8	C4	C1	119.9°	119.8°
C4	C8	H8	118.1°	119.9°
C8	C4	H4	120.0°	120.0°
C4	C1	C2	121.6°	120.1°
C1	C4	H4	120.0°	120.1°
C1	C2	O6	119.3°	120.0°
C1	C2	C5	123.7°	120.0°
O6	C2	C5	117.1°	120.0°
C2	C5	O10	118.4°	126.7°
C2	C5	C9	130.7°	126.7°
O10	C5	C9	111.0°	106.6°
C5	O10	C14	97.8°	107.6°
C5	C9	N13	108.2°	107.4°
C5	C9	H9	125.9°	126.3°
O10	C14	N15	123.1°	125.4°
O10	C14	N13	107.7°	109.2°
N15	C14	N13	129.2°	125.4°
C14	N15	H151	109.5°	120.0°
C14	N15	H152	109.5°	120.0°
C14	N13	C9	115.3°	109.1°
N13	C9	H9	125.9°	126.3°
H151	N15	H152	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR1	C7	C3	C11	179.6°	179.8°
BR1	C7	C3	C1	179.8°	180.0°
BR1	C7	C11	C8	179.7°	180.0°
BR1	C7	C3	H3	0.2°	0.0°
BR1	C7	C11	H11	0.3°	0.1°
C7	C3	C1	H3	180.0°	180.0°
C3	C7	C11	C8	0.2°	0.2°
C7	C3	C1	C4	0.7°	0.0°
C7	C3	C1	C2	179.6°	180.0°
C3	C7	C11	H11	179.9°	179.7°
C11	C7	C3	C1	0.6°	0.2°
C7	C11	C8	H11	180.0°	180.0°
C7	C11	C8	C4	0.1°	0.0°
C11	C7	C3	H3	179.4°	179.8°
C7	C11	C8	H8	179.9°	180.0°
C3	C1	C4	C8	0.5°	0.2°
C3	C1	C4	C2	178.8°	180.0°
C3	C1	C2	O6	145.1°	6.0°
C3	C1	C2	C5	34.7°	173.9°
C3	C1	C4	H4	179.5°	180.0°
C11	C8	C4	H8	180.0°	180.0°
C11	C8	C4	C1	0.0°	0.2°
C11	C8	C4	H4	180.0°	180.0°
C8	C4	C1	H4	180.0°	179.8°
C8	C4	C1	C2	179.3°	179.8°
C4	C8	C11	H11	179.9°	179.9°
C4	C1	C2	O6	33.7°	174.0°
C4	C1	C2	C5	146.5°	6.1°
C4	C1	C3	H3	179.3°	180.0°
C1	C4	C8	H8	180.0°	179.8°
C1	C2	O6	C5	179.8°	179.9°
C1	C2	C5	O10	164.5°	5.3°
C1	C2	C5	C9	16.7°	175.1°
C2	C1	C3	H3	0.4°	0.0°
C2	C1	C4	H4	0.6°	0.0°
O6	C2	C5	O10	15.3°	174.8°
O6	C2	C5	C9	163.5°	4.9°
C2	C5	O10	C9	179.1°	179.7°
C2	C5	O10	C14	179.3°	179.9°
C2	C5	C9	N13	179.3°	179.9°
C2	C5	C9	H9	0.7°	0.0°
C5	O10	C14	N15	179.9°	180.0°
C5	O10	C14	N13	0.1°	0.0°
O10	C5	C9	N13	0.4°	0.4°
O10	C5	C9	H9	179.6°	179.7°
C9	C5	O10	C14	0.3°	0.2°
C5	C9	N13	C14	0.3°	0.4°
C5	C9	N13	H9	180.0°	179.9°
O10	C14	N15	N13	179.8°	180.0°
O10	C14	N13	C9	0.2°	0.3°
O10	C14	N15	H151	59.5°	0.1°
O10	C14	N15	H152	60.4°	180.0°
N15	C14	N13	C9	179.6°	179.8°
C14	N15	H151	H152	120.0°	179.9°
C14	N13	C9	H9	179.7°	179.7°
N13	C14	N15	H151	120.7°	179.9°
N13	C14	N15	H152	119.4°	0.0°
H11	C11	C8	H8	0.1°	0.0°
H8	C8	C4	H4	0.1°	0.0°

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